From a58a9f7d647b18a3da4a27de8291bff4e31c3209 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 4 Oct 2019 21:22:10 +0200 Subject: [PATCH] fixing up biblio and start of intro --- Manuscript/GW-srDFT.tex | 42 +- Manuscript/biblio.bib | 21470 +++++++++++++------------------- Notebooks/GW100.nb | 24922 +++++++++++++++++++++++--------------- 3 files changed, 24053 insertions(+), 22381 deletions(-) diff --git a/Manuscript/GW-srDFT.tex b/Manuscript/GW-srDFT.tex index 24027a2..f603f4e 100644 --- a/Manuscript/GW-srDFT.tex +++ b/Manuscript/GW-srDFT.tex @@ -189,7 +189,47 @@ Here, we propose a density-based basis set correction based on short-range corre \section{Introduction} \label{sec:intro} %%%%%%%%%%%%%%%%%%%%%%%% +The so-called GW approximation has a long and successful history in the calculation of the electronic structure of solids \cite{Aryasetiawan_1998, Onida_2002, Reining_2017} and is getting increasingly popular in molecular systems \cite{Blase_2011, Faber_2011, Bruneval_2012, Bruneval_2013, Bruneval_2015, Bruneval_2016, Bruneval_2016a, Boulanger_2014, Blase_2016, Li_2017, Hung_2016, Hung_2017, vanSetten_2015, vanSetten_2018, Ou_2016, Ou_2018, Faber_2014} thanks to efficient implementation relying on local basis functions. \cite{Blase_2011, Blase_2018, Bruneval_2016, vanSetten_2013, Kaplan_2015, Kaplan_2016, Krause_2017, Caruso_2012, Caruso_2013, Caruso_2013a, Caruso_2013b}. +The GW approximation stems from the acclaimed Hedin's equations \cite{Hedin_1965} +\begin{subequations} +\begin{align} + \label{eq:G} + & G(12) = G_\text{0}(12) + \int G_0(13) \Sigma(34) G(42) d(34), + \\ + \label{eq:Gamma} + & \Gamma(123) = \delta(12) \delta(13) + \notag + \\ + & \qquad \qquad + \int \fdv{\Sigma(12)}{G(45)} G(46) G(75) \Gamma(673) d(4567), + \\ + \label{eq:P} + & P(12) = - i \int G(13) \Gamma(324) G(41) d(34), + \\ + \label{eq:W} + & W(12) = v(12) + \int v(13) P(34) W(42) d(34), + \\ + \label{eq:Sig} + & \Sigma(12) = i \int G(13) W(14) \Gamma(324) d(34), +\end{align} +\end{subequations} +which connects the Green function $G$, its non-interacting version $G_0$, the irreducible vertex function $\Gamma$, the irreducible polarizability $P$, the dynamically-screened Coulomb interaction $W$ +and the self-energy $\Sigma$, where $v$ is the bare Coulomb interaction, $\delta(12)$ is Dirac's delta function \cite{NISTbook} and $(1)$ is a composite coordinate gathering spin, space and time variables $(\sigma_1,\br{1},t_1)$ +Within the GW approximation, one bypasses the calculation of the vertex corrections by setting \cite{Aryasetiawan_1998, Onida_2002, Reining_2017, Blase_2018} +\begin{equation} + \label{eq:GW} + \Gamma(123) = \delta(12) \delta(13). +\end{equation} +Depending on the degree of self-consistency one is willing to do, there exists several types of GW calculations. +The simplest and most popular variant is perturbative GW, or {\GOWO}, \cite{Hybertsen_1985a, Hybertsen_1986} which has been widely used in the literature to study solids, atoms and molecules. \cite{Bruneval_2012, Bruneval_2013, vanSetten_2015, vanSetten_2018} +For finite systems such as atoms and molecules, partially or fully self-consistent GW methods have shown great promise. \cite{Ke_2011, Blase_2011, Faber_2011, Caruso_2012, Caruso_2013, Caruso_2013a, Caruso_2013b, Koval_2014, Hung_2016, Blase_2018, Jacquemin_2017} + +The paper is organised as follows. +%In Sec.~\ref{sec:paradigm}, we briefly review the GW equations for spherium. +%Section~\ref{sec:green} provides details about our perturbative and self-consistent GW implementations, and give the expression of the self-energy for GF2 and GW+SOSEX. +Results are reported and discussed in Sec.~\ref{sec:results}. +Finally, we draw our conclusions in Sec.~\ref{sec:conclusion}. +Atomic units are used throughout. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Theory} @@ -577,6 +617,6 @@ This work has been supported through the EUR grant NanoX ANR-17-EURE-0009 in the \end{acknowledgements} %%%%%%%%%%%%%%%%%%%%%%%% -\bibliography{GW-srDFT,GW-srDFT-control,biblio} +\bibliography{GW,GW-srDFT,GW-srDFT-control,biblio} \end{document} diff --git a/Manuscript/biblio.bib b/Manuscript/biblio.bib index 6db7383..094679c 100644 --- a/Manuscript/biblio.bib +++ b/Manuscript/biblio.bib @@ -1,2562 +1,1793 @@ -% +%% This BibTeX bibliography file was created using BibDesk. +%% http://bibdesk.sourceforge.net/ + +%% Created for Pierre-Francois Loos at 2019-10-04 21:21:08 +0200 + + +%% Saved with string encoding Unicode (UTF-8) + + + @book{AbrSte-BOOK-72, - author = {M. 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Phys.}, + Pages = {664}, + Volume = {108}, + Year = {1998}} + +@article{AdaBar-JCP-99, + Author = {C. Adamo and V. Barone}, + Journal = {J. Chem. Phys.}, + Pages = {6158}, + Volume = {110}, + Year = {1999}} -%PBE0 - @article{AdaBar-JCP-99, - author = {C. Adamo and V. Barone}, - journal = {J. Chem. Phys.}, - volume = {110}, - pages = {6158}, - year = {1999} - } -% computation of short-range two-electron integrals @article{AdaDomGil-JCC-99, - author = {Ross D. Adamson, Jeremy P. Dombroski, Peter M. W. Gill}, - title = {}, - journal = {J. Comput. Chem.}, - pages = {921}, - year = {1999}, - volume = {{20}} -} + Author = {Ross D. Adamson, Jeremy P. Dombroski, Peter M. W. Gill}, + Journal = {J. Comput. Chem.}, + Pages = {921}, + Volume = {{20}}, + Year = {1999}} -# metaGGA @article{AdaErnScu-JCP-00, -author = {C. Adamo and M. Ernzerhof and G. E. Scuseria}, -journal = {J. Chem. Phys.}, -volume = {112}, -pages = {2643}, -year = {2000} -} + Author = {C. Adamo and M. Ernzerhof and G. E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {2643}, + Volume = {112}, + Year = {2000}} @article{AggYanYan-PRA-13, - author = "{H. van Aggelen, Y. Yang, and W. Yang}", - journal = {Phys. Rev. A}, - volume = {88}, - pages = {030501(R)}, - year = {2013} -} + Author = {{H. van Aggelen, Y. Yang, and W. Yang}}, + Journal = {Phys. Rev. A}, + Pages = {030501(R)}, + Volume = {88}, + Year = {2013}} -# @article{AhnHehVogTraLeuKlo-CP-14, -author = {S. Ahnen and A.-S. Hehn and K. D. Vogiatzis and M. A. Trachsel and S. Leutwyler and W. Klopper}, -journal = {Chem. Phys.}, -volume = {441}, -pages = {17}, -year = {2014} -} + Author = {S. Ahnen and A.-S. Hehn and K. D. Vogiatzis and M. A. Trachsel and S. Leutwyler and W. Klopper}, + Journal = {Chem. Phys.}, + Pages = {17}, + Volume = {441}, + Year = {2014}} -% acrolein @article{AidMogNilJohMikChrSodKon-JCP-08, -author = {K. Aidas and A. M{\o}gelh{\o}j and E. J. K. Nilsson and M. S. Johnson and K. V. Mikkelsen and O. Christiansen and P. S\"oderhjelm and J. Kongsted}, -journal = {J. Chem. Phys.}, -volume = {128}, -pages = {194503}, -year = {2008} -} + Author = {K. Aidas and A. M{\o}gelh{\o}j and E. J. K. Nilsson and M. S. Johnson and K. V. Mikkelsen and O. Christiansen and P. S\"oderhjelm and J. Kongsted}, + Journal = {J. Chem. Phys.}, + Pages = {194503}, + Volume = {128}, + Year = {2008}} -% CAM with Yukawa interaction @article{AkiTen-CPL-08, - author = {Y. Akinaga and S. Ten-no}, - journal = {Chem. Phys. Lett.}, - volume = {462}, - pages = {348}, - year = {2008}, -} + Author = {Y. Akinaga and S. Ten-no}, + Journal = {Chem. Phys. Lett.}, + Pages = {348}, + Volume = {462}, + Year = {2008}} -% CAM with Yukawa interaction @article{AkiTen-IJQC-09, - author = {Y. Akinaga and S. Ten-no}, - journal = {Int. J. Quantum Chem.}, - volume = {109}, - pages = {1905}, - year = {2009} -} + Author = {Y. Akinaga and S. Ten-no}, + Journal = {Int. J. Quantum Chem.}, + Pages = {1905}, + Volume = {109}, + Year = {2009}} -% @article{AlaDeuKneFro-JCP-17, -author = {M. M. Alam and K. Deur and S. Knecht and E. Fromager}, -journal = {J. Chem. Phys.}, -volume = {147}, -pages = {204105}, -year = {2017} -} + Author = {M. M. Alam and K. Deur and S. Knecht and E. Fromager}, + Journal = {J. Chem. Phys.}, + Pages = {204105}, + Volume = {147}, + Year = {2017}} @article{AlaFro-CPL-12, - author = {M. M. Alam and E. Fromager}, - title = {}, - journal = {Chem. Phys. Lett.}, - volume = {554}, - pages = {37}, - year = {2012} -} + Author = {M. M. Alam and E. Fromager}, + Journal = {Chem. Phys. Lett.}, + Pages = {37}, + Volume = {554}, + Year = {2012}} @article{AlaKneFro-PRA-16, - author = {M. Mehboob Alam and S. Knecht and E. Fromager}, - journal = {Phys. Rev. A}, - volume = {94}, - pages = {012511}, - year = {2016} -} + Author = {M. Mehboob Alam and S. Knecht and E. Fromager}, + Journal = {Phys. Rev. A}, + Pages = {012511}, + Volume = {94}, + Year = {2016}} -% calculations of delta function in VMC @article{AleCol-JMS-99, - author = {S. A. Alexander and R. L. Coldwell}, - journal = {J. Mol. Struct. (Theochem)}, - volume = {487}, - pages = {67}, - year = {1999} -} + Author = {S. A. Alexander and R. L. Coldwell}, + Journal = {J. Mol. Struct. (Theochem)}, + Pages = {67}, + Volume = {487}, + Year = {1999}} -# methylene @article{AliDux-MP-90, - author = {A. Alijah and G. Duxbury}, - journal = {Mol. Phys.}, - volume = {70}, - pages = {605}, - year = {1990} -} + Author = {A. Alijah and G. Duxbury}, + Journal = {Mol. Phys.}, + Pages = {605}, + Volume = {70}, + Year = {1990}} @article{Ali-JPCA-13, - author = {Mojtaba Alipour}, - journal = {J. Phys. Chem. A}, - volume = {117}, - pages = {2884}, - year = {2013} -} + Author = {Mojtaba Alipour}, + Journal = {J. Phys. Chem. A}, + Pages = {2884}, + Volume = {117}, + Year = {2013}} -% Ca2 @article{AllKnoTie-PRA-02, - author = {O. Allard and A. Pashov and H. Kn\"ockel and E. Tiemann}, - journal = {Phys. Rev. A}, - volume = {66}, - pages = {042503}, - year = {2002} -} + Author = {O. Allard and A. Pashov and H. Kn\"ockel and E. Tiemann}, + Journal = {Phys. Rev. A}, + Pages = {042503}, + Volume = {66}, + Year = {2002}} -%Letter RSH+MP2 @misc{AngGerSavTou-JJJ-XXa, - author = {J. G. \'Angy\'an and I. Gerber and A. Savin and J. Toulouse}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {{}}, - note = {in preparation} -} + Author = {J. G. \'Angy\'an and I. Gerber and A. Savin and J. Toulouse}, + Note = {in preparation}, + Volume = {{}}} -%ACDF+DFT @misc{AngGerSavTou-JJJ-XX, - author = {J. G. \'Angy\'an and I. Gerber and A. Savin and J. Toulouse}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {{}}, - note = {in preparation} -} + Author = {J. G. \'Angy\'an and I. Gerber and A. Savin and J. Toulouse}, + Note = {in preparation}, + Volume = {{}}} -%RSH+MP2 -@article{AngGerSavTou-PRA-05, - author = {J. G. \'Angy\'an and I. C. Gerber and A. Savin and J. Toulouse}, - title = {van der Waals forces in density functional theory: perturbational long-range electron interaction corrections}, - journal = {Phys. Rev. A}, - volume = {72}, - pages = {012510}, - year = {2005} -} +@misc{AngLiuTouJan-JJJ-XX, + Author = {J. G. \'Angyan and R.-F. Liu and J. Toulouse and G. Jansen}, + Note = {J. Chem. Theory Comput., in press.}} -% -@article{AngLiuTouJan-JCTC-11, - author = {J. G. \'Angy\'an and R.-F. Liu and J. Toulouse and G. Jansen}, - title = {Correlation Energy Expressions from the Adiabatic-Connection Fluctuation-Dissipation Theorem Approach}, - journal = {J. Chem. Theory Comput.}, - volume = {7}, - pages = {3116}, - year = {2011} -} -% - @misc{AngLiuTouJan-JJJ-XX, - author = {J. G. \'Angyan and R.-F. Liu and J. Toulouse and G. Jansen}, - note = {J. Chem. Theory Comput., in press.} - } @article{BraTouCafUmr-JCP-11, -author = {B. Bra\"ida and J. Toulouse and M. Caffarel and C. J. Umrigar}, -title = {Quantum Monte Carlo with Jastrow-valence-bond wave functions}, -journal = {J. Chem. Phys.}, -volume = {134}, -pages = {084108}, -year = {2011} -} + Author = {B. Bra\"ida and J. Toulouse and M. Caffarel and C. J. Umrigar}, + Journal = {J. Chem. Phys.}, + Pages = {084108}, + Title = {Quantum Monte Carlo with Jastrow-valence-bond wave functions}, + Volume = {134}, + Year = {2011}} @misc{BraTouCafUmr-JJJ-XX-note2, - note = {In our BOVB wave functions, we use different sets of orbital coefficients, but a single set of basis exponents shared by all orbital sets.} -} + Note = {In our BOVB wave functions, we use different sets of orbital coefficients, but a single set of basis exponents shared by all orbital sets.}} @misc{BraTouCafUmr-JJJ-XX-note3, - note = {Bouab\c{c}a {\it et al.}~\cite{BouBraCaf-JCP-10} have introduced a wave function with several Jastrow factors attached to individual molecular orbitals. With such a wave function, the correlation effects can be treated differently in atomic and binding regions. In the case of the FH molecule, no atomic core Jastrow was used and two different valence Jastrow factors (one for the lone pairs paying a role in the bond and the other one for the $\sigma$-bond) were introduced. The resulting binding energy was essentially exact within error bars. Combining the various VB wave functions discussed in this work with this multi-Jastrow approach is presently under investigation.} -} + Note = {Bouab\c{c}a {\it et al.}~\cite{BouBraCaf-JCP-10} have introduced a wave function with several Jastrow factors attached to individual molecular orbitals. With such a wave function, the correlation effects can be treated differently in atomic and binding regions. In the case of the FH molecule, no atomic core Jastrow was used and two different valence Jastrow factors (one for the lone pairs paying a role in the bond and the other one for the $\sigma$-bond) were introduced. The resulting binding energy was essentially exact within error bars. Combining the various VB wave functions discussed in this work with this multi-Jastrow approach is presently under investigation.}} + @misc{BraTouCafUmr-JJJ-XX-note, - note = {In the condensed-matter community, ``stricly localized orbitals'' often refers to orbitals that vanish exactly at some finite distance. In the present work, ``stricly localized orbitals'' is employed in the sense usually used in the quantum chemistry community, i.e. orbitals expanded on Gaussian or Slater basis functions centered on a single atom. Thus, these orbitals vanish exactly only at infinite distance.} -} + Note = {In the condensed-matter community, ``stricly localized orbitals'' often refers to orbitals that vanish exactly at some finite distance. In the present work, ``stricly localized orbitals'' is employed in the sense usually used in the quantum chemistry community, i.e. orbitals expanded on Gaussian or Slater basis functions centered on a single atom. Thus, these orbitals vanish exactly only at infinite distance.}} @article{CocAssLupTou-JCP-17, - author = {E. Coccia and R. Assaraf and E. Luppi and J. Toulouse}, - title = {Ab initio lifetime correction to scattering states for time-dependent electronic-structure calculations with incomplete basis sets}, - journal = {J. Chem. Phys.}, - volume = {147}, - pages = {014106}, - year = {2017}, - doi = {10.1063/1.4991563} -} - -@article{CocMusLabCaiTaiTouLup-IJQC-16, - author = {E. Coccia and B. Mussard and M. Labeye and J. Caillat and R. Ta\"{\i}eb and J. Toulouse and E. Luppi}, - title = {Gaussian continuum basis functions for calculating high-harmonic generation spectra}, - journal = {Int. J. Quantum Chem.}, - volume = {116}, - pages = {1120-1131}, - year = {2016}, - doi = {10.1002/qua.25146} -} + Author = {E. Coccia and R. Assaraf and E. Luppi and J. Toulouse}, + Doi = {10.1063/1.4991563}, + Journal = {J. Chem. Phys.}, + Pages = {014106}, + Title = {Ab initio lifetime correction to scattering states for time-dependent electronic-structure calculations with incomplete basis sets}, + Volume = {147}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.4991563}} @article{FerGinTou-JCP-19, - author = {Anthony Fert\'e and Emmanuel Giner and Julien Toulouse}, - title = {Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density}, - journal = {J. Chem. Phys.}, - volume = {150}, - pages = {084103}, - year = {2019}, - doi = {10.1063/1.5082638} -} -@misc{FilTouUmr-JJJ-XX, - author = {Claudia Filippi and Julien Toulouse and C. J. Umrigar}, - title = {in preparation} -} + Author = {Anthony Fert\'e and Emmanuel Giner and Julien Toulouse}, + Doi = {10.1063/1.5082638}, + Journal = {J. Chem. Phys.}, + Pages = {084103}, + Title = {Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density}, + Volume = {150}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5082638}} @misc{FraLupTou-JJJ-XX, - author = {O. Franck and E. Luppi and J. Toulouse}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {}, - note = {unpublished} -} + Author = {O. Franck and E. Luppi and J. Toulouse}, + Note = {unpublished}} @article{FraMusLupTou-JCP-15, -author = {O. Franck and B. Mussard and E. Luppi and J. Toulouse}, -title = {Basis convergence of range-separated density-functional theory}, -journal = {J. Chem. Phys.}, -volume = {142}, -pages = {074107}, -year = {2015} -} -%doi ={http://dx.doi.org/10.1063/1.4907920} + Author = {O. Franck and B. Mussard and E. Luppi and J. Toulouse}, + Journal = {J. Chem. Phys.}, + Pages = {074107}, + Title = {Basis convergence of range-separated density-functional theory}, + Volume = {142}, + Year = {2015}} @misc{FraMusLupTou-JJJ-XX, - author = {O. Franck and B. Mussard and E. Luppi and J. Toulouse}, - note = {Basis convergence of range-separated density-functional theory, arXiv:1412.2613, to appear in J. Chem. Phys. } -} + Author = {O. Franck and B. Mussard and E. Luppi and J. Toulouse}, + Note = {Basis convergence of range-separated density-functional theory, arXiv:1412.2613, to appear in J. Chem. Phys.}} @misc{FraMusLupTou-JJJ-XX-note1, - note = {Note that the partial-wave expansion of any {\it odd} power of $r_{12}$ contains an infinite number of terms. In contrast, the partial-wave expansion of any {\it even} power of $r_{12}$ terminates at a finite $\ell$.} -} + Note = {Note that the partial-wave expansion of any {\it odd} power of $r_{12}$ contains an infinite number of terms. In contrast, the partial-wave expansion of any {\it even} power of $r_{12}$ terminates at a finite $\ell$.}} + @misc{FraMusLupTou-JJJ-XX-note2, - note = {For a discussion of angular and radial correlation and the shape of the correlation hole in the He atom with the long-range interaction, see Ref.~\onlinecite{PolColLeiStoWerSav-IJQC-03}.} -} + Note = {For a discussion of angular and radial correlation and the shape of the correlation hole in the He atom with the long-range interaction, see Ref.~\onlinecite{PolColLeiStoWerSav-IJQC-03}.}} + @misc{FraMusLupTou-JJJ-XX-note3, - note = {For $\mu=1$ the difference between the long-range MP2 correlation energies for $X=5$ and $X=6$ is still as small as about 0.2 mhartree.} -} + Note = {For $\mu=1$ the difference between the long-range MP2 correlation energies for $X=5$ and $X=6$ is still as small as about 0.2 mhartree.}} + @misc{FraMusLupTou-JJJ-XX-note4, - note = {For $r_1=r_2$, $f\lr_\ell >0$ for $\ell=0$ and $f\lr_\ell <0$ for $\ell \geq 1$.} -} -% MCSCF+DFT + Note = {For $r_1=r_2$, $f\lr_\ell >0$ for $\ell=0$ and $f\lr_\ell <0$ for $\ell \geq 1$.}} + @article{FroTouJen-JCP-07, - author = {E. Fromager and J. Toulouse and H. J. Aa. Jensen}, - title = {On the universality of the long-/short-range separation in multiconfigurational density-functional theory}, - journal = {J. Chem. Phys.}, - volume = {126}, - pages = {074111}, - year = {2007} -} -% + Author = {E. Fromager and J. Toulouse and H. J. Aa. Jensen}, + Journal = {J. Chem. Phys.}, + Pages = {074111}, + Title = {On the universality of the long-/short-range separation in multiconfigurational density-functional theory}, + Volume = {126}, + Year = {2007}} + @article{GarAppGasBenFerPaqPraAssReiTouBarRenDavMalVerCafLooGinSce-JCTC-19, - author = "{Y. Garniron, T. Applencourt, K. Gasperich, A. Benali, A. Fert\'e, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J.-P. Malrieu, M. V\'eril, M. Caffarel, P.-F. Loos, E. Giner, and A. Scemama}", - title = {Quantum Package 2.0: An open-source determinant-driven suite of programs}, - journal = {J. Chem. Theory Comput.}, - volume = {15}, - pages = {3591}, - year = {2019}, - doi = {10.1021/acs.jctc.9b00176} -} + Author = {{Y. Garniron, T. Applencourt, K. Gasperich, A. Benali, A. Fert\'e, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J.-P. Malrieu, M. V\'eril, M. Caffarel, P.-F. Loos, E. Giner, and A. Scemama}}, + Doi = {10.1021/acs.jctc.9b00176}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3591}, + Title = {Quantum Package 2.0: An open-source determinant-driven suite of programs}, + Volume = {15}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00176}} + @misc{GarAppGasBenFerPaqPraAssReiTouBarRenDavMalVerCafLooGinSce-JJJ-XX, - author = {Y. Garniron and T. Applencourt and K. Gasperich and A. Benali and A. Fert\'e and J. Paquier and B. Pradines and R. Assaraf and P. Reinhardt and J. Toulouse and P. Barbaresco and N. Renon and G. David and J.-P. Malrieu and M. V\'eril and M. Caffarel and P.-F. Loos and E. Giner and A. Scemama}, - note = {Quantum Package 2.0: An open-source determinant-driven suite of programs, {\it submitted to J. Chem. Theory Comput.}, \href{https://arxiv.org/abs/1902.08154}{arXiv:1902.08154}} -} + Author = {Y. Garniron and T. Applencourt and K. Gasperich and A. Benali and A. Fert\'e and J. Paquier and B. Pradines and R. Assaraf and P. Reinhardt and J. Toulouse and P. Barbaresco and N. Renon and G. David and J.-P. Malrieu and M. V\'eril and M. Caffarel and P.-F. Loos and E. Giner and A. Scemama}, + Note = {Quantum Package 2.0: An open-source determinant-driven suite of programs, {\it submitted to J. Chem. Theory Comput.}, \href{https://arxiv.org/abs/1902.08154}{arXiv:1902.08154}}} -%MP2+DFT -@misc{GerAngSavTou-JJJ-XX, - author = {I. Gerber and J. G. \'Angy\'an and A. Savin and J. Toulouse}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {{}}, - note = {in preparation} -} - -@article{GinAssTou-MP-16, -author = {E. Giner and R. Assaraf and J. Toulouse}, -title = {Quantum Monte Carlo with reoptimized perturbatively selected configuration-interaction wave functions}, -journal = {Mol. Phys.}, -volume = {114}, -pages = {910-920}, -year = {2016}, -doi = {http://dx.doi.org/./..} -} - -@article{GinPraFerAssSavTou-JCP-18, - author = {Emmanuel Giner and Barth\'elemy Pradines and Anthony Fert\'e and Roland Assaraf and Andreas Savin and Julien Toulouse}, - title = {Curing basis-set convergence of wave-function theory using -density-functional theory: A systematically improvable approach}, - journal = {J. Chem. Phys.}, - volume = {149}, - pages = {194301}, - year = {2018} -} @article{GorHelScuSilTou-MP-16, -author = {Paola Gori-Giorgi and Trygve Helgaker and Gustavo Scuseria and Bernard Silvi and Julien Toulouse}, -title = {Foreword for special issue of Molecular Physics in honour of Andreas Savin}, -journal = {Molecular Physics}, -volume = {114}, -pages = {909}, -year = {2016}, -doi = {http://dx.doi.org/./..} -} + Author = {Paola Gori-Giorgi and Trygve Helgaker and Gustavo Scuseria and Bernard Silvi and Julien Toulouse}, + Doi = {http://dx.doi.org/./..}, + Journal = {Molecular Physics}, + Pages = {909}, + Title = {Foreword for special issue of Molecular Physics in honour of Andreas Savin}, + Volume = {114}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/%EF%9B%9C%EF%98%B9.%EF%9B%9C%EF%98%B9%EF%99%80%EF%98%B9/%EF%98%B9%EF%98%B9%EF%98%BA%EF%98%BE%EF%99%80%EF%99%81%EF%98%BF%EF%98%BE.%EF%98%BA%EF%98%B9%EF%9B%9C%EF%98%BE.%EF%9B%9C%EF%9B%9C%EF%98%BE%EF%98%B9%EF%98%BE%EF%98%BC%EF%98%BF}} -% @article{GouTouAngDob-JCTC-17, - author = {Tim Gould and Julien Toulouse and J\'anos G. \'Angy\'an and John F. Dobson}, - title = {Casimir--Polder Size Consistency: A Constraint Violated by Some Dispersion Theories}, - journal = {J. Chem. Theory Comput.}, - volume = {13}, - pages = {5829}, - year = {2017}, - doi = {10.1021/acs.jctc.7b00996}, -} -@article{GouTou-PRA-14, -author = {T. Gould and J. Toulouse}, -title = "{Kohn-Sham potentials in exact density-functional theory at noninteger electron numbers}", -journal = {Phys. Rev. A}, -volume = {90}, -pages = {050502(R)}, -year = {2014}, -doi ={http://dx.doi.org/10.1103/PhysRevA.90.050502} -} - -% -@misc{HedTouJen-ARX-17, - author = {E. D. Hedeg{\aa}rd and J. Toulouse and H. J. Aa. Jensen}, - title = {Multiconfigurational short-range density-functional theory for open-shell systems}, - note={arXiv:1711.03882} -} + Author = {Tim Gould and Julien Toulouse and J\'anos G. \'Angy\'an and John F. Dobson}, + Doi = {10.1021/acs.jctc.7b00996}, + Journal = {J. Chem. Theory Comput.}, + Pages = {5829}, + Title = {Casimir--Polder Size Consistency: A Constraint Violated by Some Dispersion Theories}, + Volume = {13}, + Year = {2017}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00996}} @article{HedTouJen-JCP-18, - author = {E. D. Hedeg{\aa}rd and J. Toulouse and H. J. Aa. Jensen}, - title = {Multiconfigurational short-range density-functional theory for open-shell systems}, - journal = {J. Chem. Phys.}, - volume = {148}, - pages = {214103}, - year = {2018}, - doi = {10.1063/1.5013306} -} -@misc{KalMusTou-JJJ-19, - author = {C. Kalai and B. Mussard and J. Toulouse}, - note = {Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations \href{https://arxiv.org/abs/1905.01014}{arXiv:1905.01014}} -} + Author = {E. D. Hedeg{\aa}rd and J. Toulouse and H. J. Aa. Jensen}, + Doi = {10.1063/1.5013306}, + Journal = {J. Chem. Phys.}, + Pages = {214103}, + Title = {Multiconfigurational short-range density-functional theory for open-shell systems}, + Volume = {148}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5013306}} @article{KalTou-JCP-18, - author = {C. Kalai and J. Toulouse}, - title = {A general range-separated double-hybrid density-functional theory}, - journal = {J. Chem. Phys.}, - volume = {148}, - pages = {164105}, - year = {2018}, - doi = {10.1063/1.5025561} -} + Author = {C. Kalai and J. Toulouse}, + Doi = {10.1063/1.5025561}, + Journal = {J. Chem. Phys.}, + Pages = {164105}, + Title = {A general range-separated double-hybrid density-functional theory}, + Volume = {148}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5025561}} @misc{KalTou-JJJ-XX-note1, - note = {The geometries are available in the Minnesota Database at http://comp.chem.umn.edu/db/.} -} -@misc{KalTou-JJJ-XX-note2, - note = {The term ``range-separated double hybrid (RSDH)'' has already been used in Ref.~\onlinecite{SanCivUsvTouShaMas-JCP-15} to designate the RSH+MP2 method and in Refs.~\onlinecite{CorStoJenFro-PRA-13,CorFro-IJQC-14} to generically designate several kinds of range-separated MP2/DFT hybrids. In the present work, we use RSDH to designate the specific scheme corresponding to Eq.~(\ref{EmulRSDH}).} -} -@misc{KalTou-JJJ-XX-note3, - note = {We use the AE49 set of Fast {\it et al.}~\cite{FasCorSanTru-JPCA-99} to facilitate comparisons with previous related works~\cite{ShaTouSav-JCP-11,SouShaTou-JCP-14,MusReiAngTou-JCP-15} where this set was used. We do not expect any special difficulties with the six molecules that have been dropped from the G2-1 set.} -} -% + Note = {The geometries are available in the Minnesota Database at http://comp.chem.umn.edu/db/.}} + @article{LabZapCocVenTouCaiTaiLup-JCTC-18, - author = {Marie Labeye and Felipe Zapata and Emanuele Coccia and Val\'erie V\'eniard and Julien Toulouse and J\'er\'emie Caillat and Richard Ta\"{\i}eb and Eleonora Luppi}, - title = {Optimal Basis Set for Electron Dynamics in Strong Laser Fields: The case of Molecular Ion H$_2$^+}, - journal = {J. Chem. Theory Comput.}, - volume = {14}, - pages = {5846}, - year = {2018}, - doi = {10.1021/acs.jctc.8b00656} -} -@article{LawBauTouFilUmr-CPL-08, - author = "{J. W. Lawson, C. W. Bauschlicher Jr, J. Toulouse, C. Filippi, C. J. Umrigar}", - title = "{Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes}", - journal = {Chem. Phys. Lett.}, - volume = {466}, - pages = {170}, - year = {2008} -} + Author = {Marie Labeye and Felipe Zapata and Emanuele Coccia and Val\'erie V\'eniard and Julien Toulouse and J\'er\'emie Caillat and Richard Ta\"{\i}eb and Eleonora Luppi}, + Doi = {10.1021/acs.jctc.8b00656}, + Journal = {J. Chem. Theory Comput.}, + Pages = {5846}, + Title = {Optimal Basis Set for Electron Dynamics in Strong Laser Fields: The case of Molecular Ion H$_2$^+}, + Volume = {14}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00656}} @article{LeiTou-AC-14, -author = {T. Leininger and J. Toulouse}, -title = "{Relever le d\'efi de la r\'esolution de l'\'equation de Schr\"odinger}", -journal = {L'Actualit\'e Chimique}, -volume = {382-383}, -pages = {13-21}, -year = {2014} -} + Author = {T. Leininger and J. Toulouse}, + Journal = {L'Actualit\'e Chimique}, + Pages = {13-21}, + Title = {{Relever le d\'efi de la r\'esolution de l'\'equation de Schr\"odinger}}, + Volume = {382-383}, + Year = {2014}} -% @article{LooPraSceTouGin-JPCL-19, - author = {P.-F. Loos and B. Pradines and A. Scemama and J. Toulouse and E. Giner}, - title = {A density-based basis-set correction for wave function theory}, - journal = {J. Phys. Chem. Lett.}, - volume = {10}, - pages = {2931}, - year = {2019}, - doi ={10.1021/acs.jpclett.9b01176} -} + Author = {P.-F. Loos and B. Pradines and A. Scemama and J. Toulouse and E. Giner}, + Doi = {10.1021/acs.jpclett.9b01176}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {2931}, + Title = {A density-based basis-set correction for wave function theory}, + Volume = {10}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.9b01176}} -% @incollection{MusCocAssOttUmrTou-AQC-18, - author = {B. Mussard and E. Coccia and R. Assaraf and M. Otten and C. J. Umrigar and J. Toulouse}, - title = {Time-dependent linear-response variational Monte Carlo}, - booktitle = {Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems}, - series = {Advances in Quantum Chemistry Vol. 76}, - editor = {P. E. Hoggan}, - publisher = {Academic Press}, - pages = {255-270}, - year = {2018}, - doi = {10.1016/bs.aiq.2017.05.005} - } + Author = {B. Mussard and E. Coccia and R. Assaraf and M. Otten and C. J. Umrigar and J. Toulouse}, + Booktitle = {Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems}, + Doi = {10.1016/bs.aiq.2017.05.005}, + Editor = {P. E. Hoggan}, + Pages = {255-270}, + Publisher = {Academic Press}, + Series = {Advances in Quantum Chemistry Vol. 76}, + Title = {Time-dependent linear-response variational Monte Carlo}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1016/bs.aiq.2017.05.005}} -@article{MusReiAngTou-JCP-15, - author = {B. Mussard and P. Reinhardt and J. G. \'Angy\'an and J. Toulouse}, - title = {Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights}, - journal = {J. Chem. Phys.}, - volume = {142}, - pages = {154123}, - year = {2015}, - note = {Erratum: J. Chem. Phys. {\bf 142}, 219901 (2015)} -} - -@misc{MusReiAngTou-JJJ-XX-note, - note = {See the supplementary material for the detailed results of the calculations on the AE49 and DBH24/08 datasets.} -} @misc{MusTou-JJJ-XX, - author = {B. Mussard and J. Toulouse}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {}, - note = {Fractional-charge and fractional-spin errors in range-separated density-functional theory, Mol. Phys., to appear (2016); preprint arXiv:1607.03621} -} + Author = {B. Mussard and J. Toulouse}, + Note = {Fractional-charge and fractional-spin errors in range-separated density-functional theory, Mol. Phys., to appear (2016); preprint arXiv:1607.03621}} @article{MusTou-MP-17, - author = {Bastien Mussard and Julien Toulouse}, - title = {Fractional-charge and fractional-spin errors in range-separated density-functional theory}, - journal = {Mol. Phys.}, - volume = {115}, - pages = {161-173}, - year = {2017} -} + Author = {Bastien Mussard and Julien Toulouse}, + Journal = {Mol. Phys.}, + Pages = {161-173}, + Title = {Fractional-charge and fractional-spin errors in range-separated density-functional theory}, + Volume = {115}, + Year = {2017}} + @article{OleTouSch-JCP-19, - author = {Valerio Olevano and Julien Toulouse and Peter Schuck}, - title = {A formally exact one-frequency-only Bethe-Salpeter-like equation. Similarities and differences between GW+BSE and self-consistent RPA}, - journal = {J. Chem. Phys.}, - volume = {150}, - pages = {084112}, - year = {2019}, - doi = {10.1063/1.5080330} -} + Author = {Valerio Olevano and Julien Toulouse and Peter Schuck}, + Doi = {10.1063/1.5080330}, + Journal = {J. Chem. Phys.}, + Pages = {084112}, + Title = {A formally exact one-frequency-only Bethe-Salpeter-like equation. Similarities and differences between GW+BSE and self-consistent RPA}, + Volume = {150}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5080330}} + @article{PaqTou-JCP-18, - author = {Julien Paquier and Julien Toulouse}, - title = {Four-component relativistic range-separated density-functional -theory: Short-range exchange local-density approximation}, - journal = {J. Chem. Phys.}, - volume = {149}, - pages = {174110}, - year = {2018}, - doi = {10.1063/1.5049773} -} + Author = {Julien Paquier and Julien Toulouse}, + Doi = {10.1063/1.5049773}, + Journal = {J. Chem. Phys.}, + Pages = {174110}, + Title = {Four-component relativistic range-separated density-functional theory: Short-range exchange local-density approximation}, + Volume = {149}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5049773}} + @misc{PaqTou-JJJ-XX-note, - note = {See Supplementary Information for details on the calculation of the sums over spins in Eqs.~(\ref{epsxC}) and (\ref{epsxB}), details on the calculation of the large-$\ct$ expansions in Eqs.~(\ref{epsCsrasymp}) and~(\ref{epsBsrasymp}), and for a Mathematica notebook containing the complete expressions of the large-$\ct$ expansions in Eqs.~(\ref{epsCsrasymp}) and~(\ref{epsBsrasymp}) and of the Pad\'e approximants in Eqs.~(\ref{PadeC}) and~(\ref{PadeB}).} -} + Note = {See Supplementary Information for details on the calculation of the sums over spins in Eqs.~(\ref{epsxC}) and (\ref{epsxB}), details on the calculation of the large-$\ct$ expansions in Eqs.~(\ref{epsCsrasymp}) and~(\ref{epsBsrasymp}), and for a Mathematica notebook containing the complete expressions of the large-$\ct$ expansions in Eqs.~(\ref{epsCsrasymp}) and~(\ref{epsBsrasymp}) and of the Pad\'e approximants in Eqs.~(\ref{PadeC}) and~(\ref{PadeB}).}} + @article{PauPilTouEll-JCP-10, -author = {Fran\c{c}oise Pauzat and Julien Pilm\'e and Julien Toulouse and Yves Ellinger}, -title = {About the collapse of the 3.3 µm CH stretching band with ionization in polycyclic aromatic hydrocarbons: Configuration interaction and quantum Monte Carlo studies of the CH fragment}, -journal = {J. Chem. Phys.}, -volume = {133}, -pages = {054301}, -year = {2010} -} + Author = {Fran\c{c}oise Pauzat and Julien Pilm\'e and Julien Toulouse and Yves Ellinger}, + Journal = {J. Chem. Phys.}, + Pages = {054301}, + Title = {About the collapse of the 3.3 µm CH stretching band with ionization in polycyclic aromatic hydrocarbons: Configuration interaction and quantum Monte Carlo studies of the CH fragment}, + Volume = {133}, + Year = {2010}} @article{PetTouUmr-JCP-11, -author = {F. R. Petruzielo and J. Toulouse and C. J. Umrigar}, -title = {Basis set construction for molecular electronic structure theory: Natural orbital and Gauss–Slater basis for smooth pseudopotentials}, -journal = {J. Chem. Phys.}, -volume = {134}, -pages = {064104}, -year = {2011} -} + Author = {F. R. Petruzielo and J. Toulouse and C. J. Umrigar}, + Journal = {J. Chem. Phys.}, + Pages = {064104}, + Title = {Basis set construction for molecular electronic structure theory: Natural orbital and Gauss--Slater basis for smooth pseudopotentials}, + Volume = {134}, + Year = {2011}} @article{PetTouUmr-JCP-12, -author = {F. R. Petruzielo and J. Toulouse and C. J. Umrigar}, -title = "{Approaching chemical accuracy with quantum Monte Carlo}", -journal = {J. Chem. Phys.}, -volume = {136}, -pages = {124116}, -year = {2012} -} - -% range-separated TDDFT -@misc{RebSavTou-JJJ-XX, - author = {E. Rebolini and A. Savin and J. Toulouse}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {}, - note = {unpublished} -} - -% -@article{RebSavTou-MP-13, -author = {E. Rebolini and A. Savin and J. Toulouse}, -title = {Electronic excitations from a linear-response range-separated hybrid scheme}, -journal = {Mol. Phys.}, -volume = {111}, -pages = {1219}, -year = {2013} -} - -@article{RebTeaHelSavTou-MP-18, -author = {E. Rebolini and A. M. Teale and T. Helgaker and A. Savin and J. Toulouse}, -title = {Excitation energies from G\"orling--Levy perturbation theory along the - range-separated adiabatic connection}, -journal = {Mol. Phys.}, -volume = {116}, -pages = {1443-1451}, -year = {2018}, -doi ={doi.org/10.1080/00268976.2017.1422811} -} + Author = {F. R. Petruzielo and J. Toulouse and C. J. Umrigar}, + Journal = {J. Chem. Phys.}, + Pages = {124116}, + Title = {{Approaching chemical accuracy with quantum Monte Carlo}}, + Volume = {136}, + Year = {2012}} @article{RebTou-JCP-16, -author = {E. Rebolini and J. Toulouse}, -title = {Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel}, -journal = {J. Chem. Phys.}, -volume = {144}, -pages = {094107}, -year = {2016}, -doi ={http://dx.doi.org/10.1063/1.4943003} -} + Author = {E. Rebolini and J. Toulouse}, + Doi = {http://dx.doi.org/10.1063/1.4943003}, + Journal = {J. Chem. Phys.}, + Pages = {094107}, + Title = {Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel}, + Volume = {144}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4943003}} @misc{RebTou-JJJ-XX-note1, - note = {The last two terms of the kernel in Eq. (31) of Ref.~\onlinecite{ZhaSteYan-JCP-13} contain non-antisymmetrized two-electron integrals. However, these terms can also be written with a factor of $1/2$ and antisymmetrized two-electron integrals, leading to our Eq.~(\ref{eq:eff kernel iajb}).} -} -% -@incollection{RebTouSav-INC-13, - author = {E. Rebolini and J. Toulouse and A. Savin}, - title = {Electronic excitation energies of molecular systems from the Bethe-Salpeter equation: Example of the H$_2$ molecule}, - booktitle = {Electronic Structure and Reactivity}, - series = {Concepts and Methods in Modern Theoretical Chemistry Vol. 1}, - editor = {S. K. Ghosh and P. K. Chattaraj}, - publisher = {CRC Press}, - pages = {367-390}, - year = {2013}, - note = {preprint at http://arxiv.org/abs/1304.1314} - } + Note = {The last two terms of the kernel in Eq. (31) of Ref.~\onlinecite{ZhaSteYan-JCP-13} contain non-antisymmetrized two-electron integrals. However, these terms can also be written with a factor of $1/2$ and antisymmetrized two-electron integrals, leading to our Eq.~(\ref{eq:eff kernel iajb}).}} @misc{RebTouSav-JJJ-XX-note, - note = {With the notations used here, the Hubbard model is obtained for $\Delta\varepsilon = 2 t$ and $J_{11}=J_{22}=J_{12}=J_{12}=K_{12}=U/2$ where $t$ is the hopping parameter and $U$ is the on-site Coulomb interaction.} -} + Note = {With the notations used here, the Hubbard model is obtained for $\Delta\varepsilon = 2 t$ and $J_{11}=J_{22}=J_{12}=J_{12}=K_{12}=U/2$ where $t$ is the hopping parameter and $U$ is the on-site Coulomb interaction.}} + @article{RebTouTeaHelSav-JCP-14, -author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin}, -title = {Excitation energies along a range-separated adiabatic connection}, -journal = {Journal of Chemical Physics}, -volume = {141}, -pages = {044123}, -year = {2014}, -doi ={http://dx.doi.org/10.1063/1.4890652} -} + Author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin}, + Doi = {http://dx.doi.org/10.1063/1.4890652}, + Journal = {Journal of Chemical Physics}, + Pages = {044123}, + Title = {Excitation energies along a range-separated adiabatic connection}, + Volume = {141}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4890652}} @misc{RebTouTeaHelSav-JJJ-XX-sup, - note = {See supplementary material at http://xxxxxxxx for the fits of the total and excitation energies.} -} -@article{RebTouTeaHelSav-MP-15, -author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin}, -title = {Excited states from range-separated density-functional perturbation theory}, -journal = {Mol. Phys.}, -volume = {113}, -pages = {1740}, -year = {2015}, -doi ={http://dx.doi.org/10.1080/00268976.2015.1011248} -} + Note = {See supplementary material at http://xxxxxxxx for the fits of the total and excitation energies.}} @article{RebTouTeaHelSav-PRA-15, -author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin}, -title = {Calculating excitation energies by extrapolation along adiabatic connections}, -journal = {Phys. Rev. A}, -volume = {91}, -pages = {032519}, -year = {2015}, -doi ={http://dx.doi.org/10.1103/PhysRevA.91.032519} -} + Author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin}, + Doi = {http://dx.doi.org/10.1103/PhysRevA.91.032519}, + Journal = {Phys. Rev. A}, + Pages = {032519}, + Title = {Calculating excitation energies by extrapolation along adiabatic connections}, + Volume = {91}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevA.91.032519}} -% Be2, Be3 -@misc{ReiTouAngSav-JJJ-XX, - author = {P. Reinhardt and J. Toulouse and J. G. \'Angy\'an and A. Savin}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {}, - note = {unpublished} -} - -% @incollection{ReiTouAssUmrHog-INC-12, - author = {P. Reinhardt and J. Toulouse and R. Assaraf and C. J. Umrigar and P. E. Hoggan}, - title = {Quantum Monte Carlo Facing the Hartree-Fock Symmetry Dilemma: The Case of Hydrogen Rings}, - booktitle = {Advances in Quantum Monte Carlo}, - series = {ACS Symposium Series Vol. 1094}, - editor = "{S. Tanaka, S. M. Rothstein, and W. A. Lester, Jr.}", - publisher = {American Chemical Society}, - address = {Washington, DC}, - pages = {53-63}, - year = {2012} - } + Address = {Washington, DC}, + Author = {P. Reinhardt and J. Toulouse and R. Assaraf and C. J. Umrigar and P. E. Hoggan}, + Booktitle = {Advances in Quantum Monte Carlo}, + Editor = {{S. Tanaka, S. M. Rothstein, and W. A. Lester, Jr.}}, + Pages = {53-63}, + Publisher = {American Chemical Society}, + Series = {ACS Symposium Series Vol. 1094}, + Title = {Quantum Monte Carlo Facing the Hartree-Fock Symmetry Dilemma: The Case of Hydrogen Rings}, + Year = {2012}} @article{ReiTouSav-TCA-18, - author = {Peter Reinhardt and Julien Toulouse and Andreas Savin}, - title = {Range-separated density-functional theory applied to the beryllium dimer and trimer}, - journal = {Theor. Chem. Acc.}, - volume = {137}, - pages = {168}, - year = {2018}, - doi = {10.1007/s00214-018-2370-5} -} + Author = {Peter Reinhardt and Julien Toulouse and Andreas Savin}, + Doi = {10.1007/s00214-018-2370-5}, + Journal = {Theor. Chem. Acc.}, + Pages = {168}, + Title = {Range-separated density-functional theory applied to the beryllium dimer and trimer}, + Volume = {137}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1007/s00214-018-2370-5}} @article{RohTouPer-PRA-10, -author = {D. R. Rohr and J. Toulouse and K. Pernal}, -title = {Combining density-functional theory and density-matrix-functional theory}, -journal = {Phys. Rev. A}, -volume = {82}, -pages = {052502}, -year = {2010} -} + Author = {D. R. Rohr and J. Toulouse and K. Pernal}, + Journal = {Phys. Rev. A}, + Pages = {052502}, + Title = {Combining density-functional theory and density-matrix-functional theory}, + Volume = {82}, + Year = {2010}} @article{SanCivUsvTouShaMas-JCP-15, -author = {G. Sansone and B. Civalleri and D. Usvyat and J. Toulouse and K. Sharkas and L. Maschio}, -title = {Range-separated double-hybrid density-functional theory applied to periodic systems}, -journal = {J. Chem. Phys.}, -volume= {143}, -pages= {102811}, -year = {2015}, -doi = {http://dx.doi.org/10.1063/1.4922996} -} + Author = {G. Sansone and B. Civalleri and D. Usvyat and J. Toulouse and K. Sharkas and L. Maschio}, + Doi = {http://dx.doi.org/10.1063/1.4922996}, + Journal = {J. Chem. Phys.}, + Pages = {102811}, + Title = {Range-separated double-hybrid density-functional theory applied to periodic systems}, + Volume = {143}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4922996}} @article{ShaSavJenTou-JCP-12, -author = {K. Sharkas and A. Savin and H. J. Aa. Jensen and J. Toulouse}, -title = {A multiconfigurational hybrid density-functional theory}, -journal = {J. Chem. Phys.}, -volume = {137}, -pages = {044104}, -year = {2012} -} - -@article{ShaTouMasCiv-JCP-14, -author = {K. Sharkas and J. Toulouse and L. Maschio and B. Civalleri}, -title = {Double-hybrid density-functional theory applied to molecular crystals}, -journal = {J. Chem. Phys.}, -volume = {141}, -pages = {044105}, -year = {2014} -} -%doi ={http://dx.doi.org/10.1063/1.4890439} - -@article{ShaTouSav-JCP-11, -author = {K. Sharkas and J. Toulouse and A. Savin}, -title = {Double-hybrid density-functional theory made rigorous}, -journal = {J. Chem. Phys.}, -volume = {134}, -pages = {064113}, -year = {2011} -} + Author = {K. Sharkas and A. Savin and H. J. Aa. Jensen and J. Toulouse}, + Journal = {J. Chem. Phys.}, + Pages = {044104}, + Title = {A multiconfigurational hybrid density-functional theory}, + Volume = {137}, + Year = {2012}} @article{SmiFraMusBukGraLupTou-JCP-16, -author = {S. \'Smiga and O. Franck and B. Mussard and A. Buksztel and I. Grabowski and E. Luppi and J. Toulouse}, -title = {Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method}, -journal = {J. Chem. Phys.}, -volume = {145}, -pages = {144102}, -year = {2016}, -doi = {http://dx.doi.org/10.1063/1.4964319} -} - -@article{SouShaTou-JCP-14, -author = {Sidi M. O. Souvi and Kamal Sharkas and Julien Toulouse}, -title = {Double-hybrid density-functional theory with meta-generalized-gradient approximations}, -journal = {J. Chem. Phys.}, -volume = {140}, -pages = {084107}, -year = {2014} -} + Author = {S. \'Smiga and O. Franck and B. Mussard and A. Buksztel and I. Grabowski and E. Luppi and J. Toulouse}, + Doi = {http://dx.doi.org/10.1063/1.4964319}, + Journal = {J. Chem. Phys.}, + Pages = {144102}, + Title = {Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method}, + Volume = {145}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4964319}} @misc{SouShaTou-JJJ-XX-sup, - note = {See supplementary material.} -} + Note = {See supplementary material.}} + @article{StoTeaTouHelFro-JCP-13, -author = {Alexandrina Stoyanova and Andrew M. Teale and Julien Toulouse and Trygve Helgaker and Emmanuel Fromager}, -title = {Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory}, -journal = {J. Chem. Phys.}, -volume = {139}, -pages = {134113}, -year = {2013} -} + Author = {Alexandrina Stoyanova and Andrew M. Teale and Julien Toulouse and Trygve Helgaker and Emmanuel Fromager}, + Journal = {J. Chem. Phys.}, + Pages = {134113}, + Title = {Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory}, + Volume = {139}, + Year = {2013}} @article{TayAngGalZhaGygHirSonRahLilPodBulHenScuTouPevTruSza-JCP-16, - author = "Taylor, D. E. and \'Angy\'an, J. G. and Galli, G. and Zhang, C. and Gygi, F. and Hirao, K. and Song, J. W. and Rahul, K. and von Lilienfeld, O. A. and Podeszwa, R. and Bulik, I. W. and Henderson, T. M. and Scuseria, G. E. and Toulouse, J. and Peverati, R. and Truhlar, D. G. and Szalewicz, K.", - title = "Blind test of density-functional-based methods on intermolecular interaction energies", - journal = "J. Chem. Phys.", - year = "2016", - volume = "145", - pages = "124105", - url = "http://scitation.aip.org/content/aip/journal/jcp/145/12/10.1063/1.4961095", - doi = "http://dx.doi.org/10.1063/1.4961095" -} + Author = {Taylor, D. E. and \'Angy\'an, J. G. and Galli, G. and Zhang, C. and Gygi, F. and Hirao, K. and Song, J. W. and Rahul, K. and von Lilienfeld, O. A. and Podeszwa, R. and Bulik, I. W. and Henderson, T. M. and Scuseria, G. E. and Toulouse, J. and Peverati, R. and Truhlar, D. G. and Szalewicz, K.}, + Doi = {http://dx.doi.org/10.1063/1.4961095}, + Journal = {J. Chem. Phys.}, + Pages = {124105}, + Title = {Blind test of density-functional-based methods on intermolecular interaction energies}, + Url = {http://scitation.aip.org/content/aip/journal/jcp/145/12/10.1063/1.4961095}, + Volume = {145}, + Year = {2016}, + Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/145/12/10.1063/1.4961095}, + Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4961095}} -% @incollection{TouAssUmr-INC-16, - author = {J. Toulouse and R. Assaraf and C. J. Umrigar}, - title = {Introduction to the Variational and Diffusion Monte Carlo Methods}, - booktitle = {Electron Correlation in Molecules - ab initio Beyond Gaussian Quantum Chemistry}, - series = {Advances in Quantum Chemistry Vol. 73}, - editor = {P. E. Hoggan and T. Ozdogan}, - publisher = {Academic Press}, - pages = {285-314}, - year = {2016}, - doi = {10.1016/bs.aiq.2015.07.003} - } + Author = {J. Toulouse and R. Assaraf and C. J. Umrigar}, + Booktitle = {Electron Correlation in Molecules - ab initio Beyond Gaussian Quantum Chemistry}, + Doi = {10.1016/bs.aiq.2015.07.003}, + Editor = {P. E. Hoggan and T. Ozdogan}, + Pages = {285-314}, + Publisher = {Academic Press}, + Series = {Advances in Quantum Chemistry Vol. 73}, + Title = {Introduction to the Variational and Diffusion Monte Carlo Methods}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1016/bs.aiq.2015.07.003}} -% QMC calculations of intracule densities -@article{TouAssUmr-JCP-07, -author = {J. Toulouse and R. Assaraf and C. J. Umrigar}, -title = "{Zero-variance zero-bias quantum Monte Carlo estimators of the spherically and system-averaged pair density}", -journal = {J. Chem. Phys.}, -volume = {126}, -pages = {244112}, -year = {2007} -} - -% @incollection{TouCafReiHogUmr-INC-12, - author = {J. Toulouse and M. Caffarel and P. Reinhardt and P. E. Hoggan and C. J. Umrigar}, - title = {Quantum Monte Carlo calculations of electronic excitation energies: The case of the singlet $n\to\pi^*$ (CO) transition in acrolein}, - booktitle = {Advances in the Theory of Quantum Systems in Chemistry and Physics}, - series = {Progress in Theoretical Chemistry and Physics Vol. 22}, - editor = {P. E. Hoggan and J. Maruani and P. Piecuch and G. Delgado-Barrio and E. J. Br\"andas}, - publisher = {Springer}, - address = {Dordrecht Heidelberg London New York}, - pages = {345-353}, - year = {2012} - } + Address = {Dordrecht Heidelberg London New York}, + Author = {J. Toulouse and M. Caffarel and P. Reinhardt and P. E. Hoggan and C. J. Umrigar}, + Booktitle = {Advances in the Theory of Quantum Systems in Chemistry and Physics}, + Editor = {P. E. Hoggan and J. Maruani and P. Piecuch and G. Delgado-Barrio and E. J. Br\"andas}, + Pages = {345-353}, + Publisher = {Springer}, + Series = {Progress in Theoretical Chemistry and Physics Vol. 22}, + Title = {Quantum Monte Carlo calculations of electronic excitation energies: The case of the singlet $n\to\pi^*$ (CO) transition in acrolein}, + Year = {2012}} -%Beyond LDA for short-range functionals @article{TouColSav-JCP-05, - author = {J. Toulouse and F. Colonna and A. Savin}, - title = {Short-range exchange and correlation energy density functionals: Beyond the local-density approximation}, - journal = {J. Chem. Phys.}, - volume = {122}, - pages = {014110}, - year = {2005}, - note = {} -} + Author = {J. Toulouse and F. Colonna and A. Savin}, + Journal = {J. Chem. Phys.}, + Pages = {014110}, + Title = {Short-range exchange and correlation energy density functionals: Beyond the local-density approximation}, + Volume = {122}, + Year = {2005}} -%exact data, epsilons @misc{TouColSav-JJJ-XXa, - author = {J. Toulouse and F. Colonna and A. Savin}, - title = {in preparation} -} + Author = {J. Toulouse and F. Colonna and A. Savin}, + Title = {in preparation}} -% potentials and epsilons @article{TouColSav-MP-05, -author = {Julien Toulouse and Francois Colonna and Andreas Savin}, -title = {Exchange-correlation potentials and local energies per particle along non-linear adiabatic connections}, -journal = {Mol. Phys.}, -volume = {103}, -pages = {2725}, -year = {2005} -} + Author = {Julien Toulouse and Francois Colonna and Andreas Savin}, + Journal = {Mol. Phys.}, + Pages = {2725}, + Title = {Exchange-correlation potentials and local energies per particle along non-linear adiabatic connections}, + Volume = {103}, + Year = {2005}} -% erfgau, expansions -@article{TouColSav-PRA-04, -author = {J. Toulouse and F. Colonna and A. Savin}, -title = {Long-range--short-range separation of the electron-electron interaction in density-functional theory}, -publisher = {APS}, -year = {2004}, -journal = {Phys. Rev. A}, -volume = {70}, -number = {6}, -pages = {062505}, -keywords = {density functional theory; wave functions; exchange interactions (electron); electron correlations}, -} - - - -@misc{TouGerJanSavAng-JJJ-XX-note, - note = {For Ne$_{2}$ at equilibrium distance with aug-cc-pVQZ basis, the counterpoise correction on the interaction energy is 16 $\mu$H for RSH+RPAx and 62 $\mu$H for standard MP2.} -} - -% ACFDT+DFT (RSH+RPAx) @article{TouGerJanSavAng-PRL-09, - author = {J. Toulouse and I. C. Gerber and G. Jansen and A. Savin and J. G. \'Angy\'an}, - title = {Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation}, - journal = {Phys. Rev. Lett.}, - volume = {102}, - pages = {096404}, - year = {2009} -} + Author = {J. Toulouse and I. C. Gerber and G. Jansen and A. Savin and J. G. \'Angy\'an}, + Journal = {Phys. Rev. Lett.}, + Pages = {096404}, + Title = {Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation}, + Volume = {102}, + Year = {2009}} -% scaling relation, virial theorem, energy densities @article{TouGorSav-IJQC-06, - author = {J. Toulouse and P. Gori-Giorgi and A. Savin}, - title = {Scaling relations, virial theorem and energy densities for long-range and short-range density functionals}, - journal = {Int. J. Quantum Chem.}, - volume = {106}, - pages = {2026}, - year = {2006}, - note = {} -} + Author = {J. Toulouse and P. Gori-Giorgi and A. Savin}, + Journal = {Int. J. Quantum Chem.}, + Pages = {2026}, + Title = {Scaling relations, virial theorem and energy densities for long-range and short-range density functionals}, + Volume = {106}, + Year = {2006}} @article{TouGorSav-TCA-05, - author = {J. Toulouse and P. Gori-Giorgi and A. Savin}, - journal = {Theor. Chem. Acc.}, - volume = {114}, - pages = {305}, - year = {2005} -} + Author = {J. Toulouse and P. Gori-Giorgi and A. Savin}, + Journal = {Theor. Chem. Acc.}, + Pages = {305}, + Volume = {114}, + Year = {2005}} -% cours de QMC -@misc{Tou-JJJ-XX, - author = {S. Dubillard and E. Eliav and L. Visscher and R. Bast and T. Saue}, - note = {unpublished} -} - -% lr/sr fxc for uniform electron gas @article{Tou-PRB-05, -author = {Julien Toulouse}, -title = {Simple model of the static exchange-correlation kernel of a uniform electron gas with long-range electron-electron interaction}, -journal = {Phys. Rev. B}, -volume = {72}, -pages = {035117}, -year = {2005} -} + Author = {Julien Toulouse}, + Journal = {Phys. Rev. B}, + Pages = {035117}, + Title = {Simple model of the static exchange-correlation kernel of a uniform electron gas with long-range electron-electron interaction}, + Volume = {72}, + Year = {2005}} @article{TouRebGouDobSeaAng-JCP-13, -author = {Julien Toulouse and Elisa Rebolini and Tim Gould and John F. Dobson and Prasenjit Seal and J\'anos G. \'Angy\'an}, -title = {Assessment of range-separated time-dependent density-functional theory for calculating $C_6$ dispersion coefficients}, -journal = {J. Chem. Phys.}, -volume = {138}, -pages = {194106}, -year = {2013} -} + Author = {Julien Toulouse and Elisa Rebolini and Tim Gould and John F. Dobson and Prasenjit Seal and J\'anos G. \'Angy\'an}, + Journal = {J. Chem. Phys.}, + Pages = {194106}, + Title = {Assessment of range-separated time-dependent density-functional theory for calculating $C_6$ dispersion coefficients}, + Volume = {138}, + Year = {2013}} -%Ueg erf and erfgau @article{TouSavFla-IJQC-04, - author = {J. Toulouse and A. Savin and H.-J. Flad}, - title = {Short-range exchange-correlation energy of a uniform electron gas with modified electron-electron interaction}, - journal = {Int. J. Quantum Chem.}, - volume = {100}, - pages = {1047}, - year = {2004}, - note = {} -} + Author = {J. Toulouse and A. Savin and H.-J. Flad}, + Journal = {Int. J. Quantum Chem.}, + Pages = {1047}, + Title = {Short-range exchange-correlation energy of a uniform electron gas with modified electron-electron interaction}, + Volume = {100}, + Year = {2004}} -%scaling relations and virial theorem @misc{TouSav-JJJ-XX, - author = {J. Toulouse and A. Savin}, - title = {in preparation} -} + Author = {J. Toulouse and A. Savin}, + Title = {in preparation}} -% @article{TouSav-JMS-06, - author = {Julien Toulouse and Andreas Savin}, - title = {Local density approximation for long-range or for short-range energy functionals?}, - journal = {J. Mol. Struct. (Theochem)}, - volume = {762}, - pages = {147}, - year = {2006} -} + Author = {Julien Toulouse and Andreas Savin}, + Journal = {J. Mol. Struct. (Theochem)}, + Pages = {147}, + Title = {Local density approximation for long-range or for short-range energy functionals?}, + Volume = {762}, + Year = {2006}} @article{TouShaBreAda-JCP-11, -author = {J. Toulouse and K. Sharkas and E. Br\'emond and C. Adamo}, -title = {Rationale for a new class of double-hybrid approximations in density-functional theory}, -journal = {J. Chem. Phys.}, -volume = {135}, -pages = {101102}, -year = {2011} -} + Author = {J. Toulouse and K. Sharkas and E. Br\'emond and C. Adamo}, + Journal = {J. Chem. Phys.}, + Pages = {101102}, + Title = {Rationale for a new class of double-hybrid approximations in density-functional theory}, + Volume = {135}, + Year = {2011}} -%these -@phdthesis{Tou-THESIS-05, - author = {J. Toulouse}, - title = {}, - school = {Universit\'e Pierre et Marie Curie (Paris 6)}, - year = {2005}, - note = {tel.archives-ouvertes.fr/tel-00550772} -} - -% Wave function optimization @article{TouUmr-JCP-07, - author = {J. Toulouse and C. J. Umrigar}, - title = "{Optimization of quantum Monte Carlo wave functions by energy minimization}", - journal = {J. Chem. Phys.}, - volume = {126}, - pages = {084102}, - year = {2007} -} - -% Wave function optimization with applications to diatomics -@article{TouUmr-JCP-08, - author = {J. Toulouse and C. J. Umrigar}, - title = "{Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules}", - journal = {J. Chem. Phys.}, - volume = {128}, - pages = {174101}, - year = {2008} -} -% energy optimization in QMC -@misc{TouUmr-JJJ-XX, - author = {J. Toulouse and C. J. Umrigar}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {}, - note = {unpublished} -} - -@misc{TouZhuAngSav-JJJ-XX-note2, - note = {In the context of density-functional theory RPA is usually derived from the Kohn-Sham reference, while in the context of many-body perturbation theory (see appendices) RPA is usually derived from the HF reference. Therefore, both PBE+RPA and HF+RPA are theoretically justified.} -} - -@misc{TouZhuAngSav-JJJ-XX-note3, - note = {The inverse of a 4-point function $\chi (1,2;1',2')$ is defined according to $\int d1'd2' \chi (1,2;1',2') \chi^{-1} (2',1';4,3) = \delta(1,3) \delta (2,4)$.} -} - -@misc{TouZhuAngSav-JJJ-XX-note, - note = {The short-range self-energy correction $\Delta \Sigma^\sr_\l$ is wrongly missing in Eq.~(11) of Ref.~\onlinecite{TouGerJanSavAng-PRL-09}. However, in practice, this term vanishes in the RPA or RPAx approximation so that the results of Ref.~\onlinecite{TouGerJanSavAng-PRL-09} are correct.} -} + Author = {J. Toulouse and C. J. Umrigar}, + Journal = {J. Chem. Phys.}, + Pages = {084102}, + Title = {{Optimization of quantum Monte Carlo wave functions by energy minimization}}, + Volume = {126}, + Year = {2007}} @article{TouZhuAngSav-PRA-10, -author = {Julien Toulouse and Wuming Zhu and J\'anos G. \'Angy\'an and Andreas Savin}, -title = {Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications}, -journal = {Phys. Rev. A}, -volume = {82}, -pages = {032502}, -year = {2010} -} + Author = {Julien Toulouse and Wuming Zhu and J\'anos G. \'Angy\'an and Andreas Savin}, + Journal = {Phys. Rev. A}, + Pages = {032502}, + Title = {Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications}, + Volume = {82}, + Year = {2010}} @article{TouZhuSavJanAng-JCP-11, -author = {J. Toulouse and W. Zhu and A. Savin and G. Jansen and J. G. \'Angy\'an}, -title = {Closed-shell ring coupled cluster doubles theory with range separation -applied on weak intermolecular interactions}, -journal = {J. Chem. Phys.}, -volume = {135}, -pages = {084119}, -year = {2011} -} + Author = {J. Toulouse and W. Zhu and A. Savin and G. Jansen and J. G. \'Angy\'an}, + Journal = {J. Chem. Phys.}, + Pages = {084119}, + Title = {Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions}, + Volume = {135}, + Year = {2011}} -% - @misc{TouZhuSavJanAng-JJJ-XX, - author = {J. Toulouse and W. Zhu and A. Savin and G. Jansen and J. G. \'Angyan}, - note = {unpublished} - } @misc{TouZhuSavJanAng-JJJ-XX-note, - note = {In Ref.~\onlinecite{Hes-JCP-11}, AC-RPA, NRPA1, NRPA3, and NRPA4 refer to what we call here RPAx-I, RPAx-II, RPA-SO2, and RPA-SO1, respectively. In addition, NRPA2 corresponds to the variant of Fukuda {\it et al.}, i.e. $2E_{c,\RPAxII}-E_{c,\text{MP2}}$.} -} -% PRL, linear method + systematic elimination of fixed-node error + Note = {In Ref.~\onlinecite{Hes-JCP-11}, AC-RPA, NRPA1, NRPA3, and NRPA4 refer to what we call here RPAx-I, RPAx-II, RPA-SO2, and RPA-SO1, respectively. In addition, NRPA2 corresponds to the variant of Fukuda {\it et al.}, i.e. $2E_{c,\RPAxII}-E_{c,\text{MP2}}$.}} + @article{UmrTouFilSorHen-PRL-07, - author = {C. J. Umrigar and J. Toulouse and C. Filippi and S. Sorella and R. G. Hennig}, - title = {Alleviation of the Fermion-sign problem by optimization of many-body wave functions}, - journal = {Phys. Rev. Lett.}, - volume = {98}, - pages = {110201}, - year = {2007} -} + Author = {C. J. Umrigar and J. Toulouse and C. Filippi and S. Sorella and R. G. Hennig}, + Journal = {Phys. Rev. Lett.}, + Pages = {110201}, + Title = {Alleviation of the Fermion-sign problem by optimization of many-body wave functions}, + Volume = {98}, + Year = {2007}} -@article{ZapLupTou-JCP-19, - author = {F. Zapata and E. Luppi and J. Toulouse}, - title = {Linear-response range-separated density-functional theory for atomic photoexcitation and photoionization spectra}, - journal = {J. Chem. Phys.}, - volume = {150}, - pages = {234104}, - year = {2019}, - doi = {10.1063/1.5096037} -} @misc{ZapLupTou-JJJ-XX-note, - note = {Contrary to our Fig. \ref{Hespectra}a, the TDLDA spectrum of the He atom shown in Fig. 6 of Ref.~\onlinecite{WasMaiBur-PRL-03} has a larger maximum than the LDA spectrum. This discrepancy is due to the fact that the TDLDA spectrum shown in Ref.~\onlinecite{WasMaiBur-PRL-03} comes in fact from Ref.~\onlinecite{SteDecGor-JCP-01} where it was calculated by replacing the LDA 1s orbital energy by the opposite of the exact ionization energy. We have checked that this results not only in an energy shift of the spectrum but also to larger oscillator strengths. The true TDLDA spectrum of the He atom is thus the one shown in the present Fig. \ref{Hespectra}a.} -} + Note = {Contrary to our Fig. \ref{Hespectra}a, the TDLDA spectrum of the He atom shown in Fig. 6 of Ref.~\onlinecite{WasMaiBur-PRL-03} has a larger maximum than the LDA spectrum. This discrepancy is due to the fact that the TDLDA spectrum shown in Ref.~\onlinecite{WasMaiBur-PRL-03} comes in fact from Ref.~\onlinecite{SteDecGor-JCP-01} where it was calculated by replacing the LDA 1s orbital energy by the opposite of the exact ionization energy. We have checked that this results not only in an energy shift of the spectrum but also to larger oscillator strengths. The true TDLDA spectrum of the He atom is thus the one shown in the present Fig. \ref{Hespectra}a.}} + @article{ZhuTouSavAng-JCP-10, -author = {Wuming Zhu and Julien Toulouse and Andreas Savin and J\'anos G. \'Angy\'an}, -title = {Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions}, -journal = {J. Chem. Phys.}, -volume = {132}, -pages = {244108}, -year = {2010} -} + Author = {Wuming Zhu and Julien Toulouse and Andreas Savin and J\'anos G. \'Angy\'an}, + Journal = {J. Chem. Phys.}, + Pages = {244108}, + Title = {Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions}, + Volume = {132}, + Year = {2010}} -% RSH+RPAx on S22 @misc{ZhuTouSavAng-JJJ-XX, - author = {W. Zhu and J. Toulouse and A. Savin and J. G. \'Angy\'an}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {}, - note = {unpublished} -} + Author = {W. Zhu and J. 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Assaraf and M. Caffarel}, + Journal = {Phys. Rev. Lett.}, + Pages = {4682}, + Title = {{Zero-variance principle for Monte Carlo algorithms}}, + Volume = {83}, + Year = {1999}} -% improved estimators for one-electron density @article{AssCafSce-PRE-07, - author = {R. Assaraf and M. Caffarel and A. Scemama}, - title = "{Improved Monte Carlo estimators for the one-body density}", - journal = {Phys. Rev. E}, - volume = {75}, - pages = {035701(R)}, - year = {2007} -} + Author = {R. Assaraf and M. Caffarel and A. Scemama}, + Journal = {Phys. Rev. E}, + Pages = {035701(R)}, + Title = {{Improved Monte Carlo estimators for the one-body density}}, + Volume = {75}, + Year = {2007}} @article{AssMorFil-JCTC-17, - author = {R. Assaraf and S. Moroni and C. Filippi}, - title = {Optimizing the Energy with Quantum Monte Carlo: A Lower Numerical Scaling for Jastrow-Slater Expansions}, - journal = {J. Chem. Theory Comput.}, - volume = {13}, - pages = {5273}, - year = {2017} -} - - - + Author = {R. 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Atchity and Klaus Ruedenberg}, + Journal = {The Journal of Chemical Physics}, + Keywords = {ELECTRON CORRELATION; DIABATIC APPROXIMATION; ADIABATIC APPROXIMATION; MATRICES; ELECTRONIC STRUCTURE; POTENTIAL ENERGY; ENERGY LEVELS; IRREDUCIBLE REPRESENTATIONS; SPECTRAL SHIFT; LEVEL CROSSING; QUANTUM CHEMISTRY}, + Number = {5}, + Pages = {3790-3798}, + Publisher = {AIP}, + Title = {Strong shifts in diabatic nondynamic electron correlations cause conical intersection between low-lying closed-shell adiabatic singlets of like symmetry in ozone}, + Url = {http://link.aip.org/link/?JCP/99/3790/1}, + Volume = {99}, + Year = {1993}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/99/3790/1}} - - -% @article{AusZubLes-CR-12, -author = {B. M. Austin and D. Yu. Zubarev and W. A. Lester}, -title = "{Quantum Monte Carlo and related approaches}", -journal = {Chem. Rev.}, -volume = {112}, -pages = {263}, -year = {2012} -} + Author = {B. M. Austin and D. Yu. Zubarev and W. A. Lester}, + Journal = {Chem. 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Schmidt}, - title = {Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods}, - journal = {Phys. Rev. B}, - volume = {77}, - pages = {115112}, - year = {2008} -} + Author = {M. Bajdich and L. Mitas and L. K. Wagner and K. E. Schmidt}, + Journal = {Phys. Rev. B}, + Pages = {115112}, + Title = {Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods}, + Volume = {77}, + Year = {2008}} - -% @article{BajTiaHooKenReb-PRL-10, -author = {M. Bajdich and M. L. Tiago and R. Q. Hood and P. R. C. Kent and F. A. Reboredo}, -title = "{Systematic Reduction of Sign Errors in Many-Body Calculations of Atoms and Molecules}", -journal = {Phys. Rev. Lett.}, -volume = {104}, -pages = {193001}, -year = {2010} -} + Author = {M. Bajdich and M. L. Tiago and R. Q. Hood and P. R. C. Kent and F. A. Reboredo}, + Journal = {Phys. Rev. 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Phys.}, - volume = {127}, - pages = {134103}, - year = {2007} -} + Author = {A. Banerjee and A. Chakrabarti and T. K. Ghanty}, + Journal = {J. Chem. Phys.}, + Pages = {134103}, + Volume = {127}, + Year = {2007}} -% convergence of super CI @article{BanGre-IJQC-76, - author = {A. Banerjee and F. Grein}, - journal = {Int. J. Quantum Chem.}, - volume = {10}, - pages = {123}, - year = {1976} -} + Author = {A. Banerjee and F. Grein}, + Journal = {Int. J. Quantum Chem.}, + Pages = {123}, + Volume = {10}, + Year = {1976}} -% C6 coefficients by orbital-free TDDFT @article{BanHar-JCP-02, - author = {A. Banerjee and M. K. Harbola}, - journal = {J. Chem. Phys.}, - volume = {117}, - pages = {7845}, - year = {2002} -} + Author = {A. Banerjee and M. K. Harbola}, + Journal = {J. Chem. Phys.}, + Pages = {7845}, + Volume = {117}, + Year = {2002}} -% B3LYP @article{BarAda-CPL-94, - author = {V. Barone and C. Adamo}, - journal = {Chem. Phys. 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B}, - volume = {{54}}, - pages = {8411}, - year = {1996}, -} + Author = {U. von Barth and B. Holm}, + Journal = {Phys. Rev. B}, + Pages = {8411}, + Volume = {{54}}, + Year = {1996}} -% ab initio DFT @article{Bar-MP-10, - author = {R. J. Bartlett}, - journal = {Mol. Phys.}, - volume = {108}, - pages = {3299}, - year = {2010} -} + Author = {R. J. Bartlett}, + Journal = {Mol. Phys.}, + Pages = {3299}, + Volume = {108}, + Year = {2010}} -% CC @article{BarMus-RMP-07, - author = {R. J. Bartlett and M. Musia\l}, - title = {Coupled-cluster theory in quantum chemistry}, - journal = {Rev. Mod. Phys.}, - volume = {79}, - pages = {291}, - year = {2007} -} + Author = {R. J. Bartlett and M. Musia\l}, + Journal = {Rev. Mod. Phys.}, + Pages = {291}, + Title = {Coupled-cluster theory in quantum chemistry}, + Volume = {79}, + Year = {2007}} -% @article{BarPar-JCP-80, -author = {Libero J. Bartolotti and Robert G. Parr}, -title = {The concept of pressure in density functional theory}, -publisher = {AIP}, -year = {1980}, -journal = {The Journal of Chemical Physics}, -volume = {72}, -number = {3}, -pages = {1593-1596}, -keywords = {FUNCTIONALS; THOMAS-FERMI MODEL; THERMODYNAMIC MOLECULAR MODEL; ENERGY; CORRELATION FUNCTIONS}, -url = {http://link.aip.org/link/?JCP/72/1593/1} -} + Author = {Libero J. Bartolotti and Robert G. Parr}, + Journal = {The Journal of Chemical Physics}, + Keywords = {FUNCTIONALS; THOMAS-FERMI MODEL; THERMODYNAMIC MOLECULAR MODEL; ENERGY; CORRELATION FUNCTIONS}, + Number = {3}, + Pages = {1593-1596}, + Publisher = {AIP}, + Title = {The concept of pressure in density functional theory}, + Url = {http://link.aip.org/link/?JCP/72/1593/1}, + Volume = {72}, + Year = {1980}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/72/1593/1}} -% @article{BarSorGui-JCTC-12, - author = {M. Barborini and S. Sorella and L. Guidoni}, - title = {Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene}, - journal = {J. Chem. Theory Comput.}, - volume = {8}, - pages = {1260}, - year = {2012} -} + Author = {M. Barborini and S. Sorella and L. Guidoni}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1260}, + Title = {Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene}, + Volume = {8}, + Year = {2012}} @article{Bar-WIRES-12, -author = {R. J. Bartlett}, -title = {Coupled-cluster theory and its equation-of-motion extensions}, -journal = {WIREs Comput. Mol. Sci.}, -volume = {2}, -pages= {126}, -year = {2012}, -note = {doi: 10.1002/wcms.76} -} + Author = {R. J. Bartlett}, + Journal = {WIREs Comput. Mol. Sci.}, + Note = {doi: 10.1002/wcms.76}, + Pages = {126}, + Title = {Coupled-cluster theory and its equation-of-motion extensions}, + Volume = {2}, + Year = {2012}} -% TDDFT relativistic @article{BasJenSau-IJQC-09, - author = {R. Bast and H. J. Aa. Jensen and T. Saue}, - journal = {Int. J. Quantum. Chem.}, - volume = {109}, - pages = {2091}, - year = {2009} -} + Author = {R. Bast and H. J. Aa. Jensen and T. Saue}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {2091}, + Volume = {109}, + Year = {2009}} -% @article{Bas-PRB-85, - author = {Ronald Bass}, - title = {}, - journal = {Phys. Rev. B}, - volume = {32}, - pages = {2670}, - year = {1985}, -} + Author = {Ronald Bass}, + Journal = {Phys. Rev. B}, + Pages = {2670}, + Volume = {32}, + Year = {1985}} -% TDDFT @article{BauAhl-CPL-96, - author = {R. Bauernschmitt and R. Ahlrichs}, - journal = {Chem. Phys. Lett.}, - volume = {256}, - pages = {454}, - year = {1996}, -} + Author = {R. Bauernschmitt and R. Ahlrichs}, + Journal = {Chem. Phys. Lett.}, + Pages = {454}, + Volume = {256}, + Year = {1996}} @article{BauAndRoh-JCTC-12, - author = {B. Baumeier and D. Andrienko and M. Rohlfing}, - journal = {J. Chem. Theory Comput.}, - volume = {8}, - pages = {2790}, - year = {2012} -} + Author = {B. Baumeier and D. Andrienko and M. Rohlfing}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2790}, + Volume = {8}, + Year = {2012}} -% Conservation law, green function @article{BayKad-PR-61, - author = {G. Baym and L. P. Kadanoff}, - title = {}, - journal = {Phys. Rev.}, - volume = {{124}}, - pages = {287}, - year = {1961}, -} + Author = {G. Baym and L. P. Kadanoff}, + Journal = {Phys. Rev.}, + Pages = {287}, + Volume = {{124}}, + Year = {1961}} -% Conservation law, green function @article{Bay-PR-62, - author = {G. Baym}, - title = {}, - journal = {Phys. Rev.}, - volume = {{127}}, - pages = {1391}, - year = {1962}, -} + Author = {G. Baym}, + Journal = {Phys. Rev.}, + Pages = {1391}, + Volume = {{127}}, + Year = {1962}} -%Expansion of density matrix @article{Bec-IJQC-83, - author = {A. D. Becke}, - title = {}, - journal = {Int. J. Quantum. Chem.}, - pages = {1915}, - year = {1983}, - volume = {{23}} -} + Author = {A. D. Becke}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {1915}, + Volume = {{23}}, + Year = {1983}} -% acrolein experiments @article{BecInuKin-JCP-70, - author = {R. S. Becker and K. Inuzuka and J. King}, - journal = {J. Chem. Phys.}, - volume = {52}, - pages = {5164}, - year = {1970} -} + Author = {R. S. Becker and K. Inuzuka and J. King}, + Journal = {J. Chem. Phys.}, + Pages = {5164}, + Volume = {52}, + Year = {1970}} -% @article{Bec-JCP-03, - author = {A. D. Becke}, - journal = {J. Chem. Phys.}, - volume = {119}, - pages = {2972}, - year = {2003} -} + Author = {A. D. Becke}, + Journal = {J. Chem. Phys.}, + Pages = {2972}, + Volume = {119}, + Year = {2003}} -% @article{Bec-JCP-14, - author = {A. D. Becke}, - journal = {J. Chem. Phys.}, - volume = {140}, - pages = {18A301}, - year = {2014} -} + Author = {A. D. Becke}, + Journal = {J. Chem. Phys.}, + Pages = {18A301}, + Volume = {140}, + Year = {2014}} -%Becke 86 exchange functional + Correlation opposite-spin only @article{Bec-JCP-86, - author = {A. D. Becke}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {4524}, - year = {1986}, - volume = {{84}} -} + Author = {A. D. Becke}, + Journal = {J. Chem. Phys.}, + Pages = {4524}, + Volume = {{84}}, + Year = {1986}} -% numerical integration @article{Bec-JCP-88b, - author = {A. D. Becke}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {2547}, - year = {1988}, - volume = {{88}} -} + Author = {A. D. Becke}, + Journal = {J. Chem. Phys.}, + Pages = {2547}, + Volume = {{88}}, + Year = {1988}} @article{Bec-JCP-92a, -author = {Axel D. Becke}, -title = {Density-functional thermochemistry. I. The effect of the exchange-only gradient correction}, -publisher = {AIP}, -year = {1992}, -journal = {The Journal of Chemical Physics}, -volume = {96}, -issue = {3}, -page = {2155-2160}, -keywords = {DENSITY FUNCTIONAL METHOD; THERMOCHEMICAL PROCESSES; DIATOMIC MOLECULES; POLYATOMIC MOLECULES; EXCHANGE INTERACTIONS; CORRECTIONS; ATOMIZATION; GAUSS FUNCTION; N CODES; NUMERICAL SOLUTION; MOLECULES; ERRORS}, -url = {http://link.aip.org/link/?JCP/96/2155/1} -} + Author = {Axel D. Becke}, + Issue = {3}, + Journal = {The Journal of Chemical Physics}, + Keywords = {DENSITY FUNCTIONAL METHOD; THERMOCHEMICAL PROCESSES; DIATOMIC MOLECULES; POLYATOMIC MOLECULES; EXCHANGE INTERACTIONS; CORRECTIONS; ATOMIZATION; GAUSS FUNCTION; N CODES; NUMERICAL SOLUTION; MOLECULES; ERRORS}, + Page = {2155-2160}, + Publisher = {AIP}, + Title = {Density-functional thermochemistry. I. The effect of the exchange-only gradient correction}, + Url = {http://link.aip.org/link/?JCP/96/2155/1}, + Volume = {96}, + Year = {1992}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/96/2155/1}} @article{Bec-JCP-92b, -author = {Axel D. Becke}, -title = {Density-functional thermochemistry. II. The effect of the Perdew--Wang generalized-gradient correlation correction}, -publisher = {AIP}, -year = {1992}, -journal = {The Journal of Chemical Physics}, -volume = {97}, -issue = {12}, -page = {9173-9177}, -keywords = {DENSITY FUNCTIONAL METHOD; EXCHANGE INTERACTIONS; CORRELATION FUNCTIONS; SPIN DENSITY; CORRECTIONS; SURVEYS; IONIZATION POTENTIAL; ATOMS; MOLECULES; AFFINITY; PROTONS; ATOMIZATION; THERMOCHEMICAL PROCESSES; DATA BASE MANAGEMENT}, -url = {http://link.aip.org/link/?JCP/97/9173/1} -} + Author = {Axel D. Becke}, + Issue = {12}, + Journal = {The Journal of Chemical Physics}, + Keywords = {DENSITY FUNCTIONAL METHOD; EXCHANGE INTERACTIONS; CORRELATION FUNCTIONS; SPIN DENSITY; CORRECTIONS; SURVEYS; IONIZATION POTENTIAL; ATOMS; MOLECULES; AFFINITY; PROTONS; ATOMIZATION; THERMOCHEMICAL PROCESSES; DATA BASE MANAGEMENT}, + Page = {9173-9177}, + Publisher = {AIP}, + Title = {Density-functional thermochemistry. II. The effect of the Perdew--Wang generalized-gradient correlation correction}, + Url = {http://link.aip.org/link/?JCP/97/9173/1}, + Volume = {97}, + Year = {1992}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/97/9173/1}} @article{Bec-JCP-93a, -author = {Axel D. Becke}, -title = {A new mixing of Hartree--Fock and local density-functional theories}, -journal = {J. Chem. Phys.}, -volume = {98}, -pages = {1372}, -year = {1993} -} + Author = {Axel D. Becke}, + Journal = {J. Chem. Phys.}, + Pages = {1372}, + Title = {A new mixing of Hartree--Fock and local density-functional theories}, + Volume = {98}, + Year = {1993}} -% first hybrid functional of the B3LYP's style @article{Bec-JCP-93, -author = {Axel D. Becke}, -title = {Density-functional thermochemistry. III. The role of exact exchange}, -year = {1993}, -journal = {J. Chem. Phys.}, -volume = {98}, -pages = {5648} -} + Author = {Axel D. Becke}, + Journal = {J. Chem. Phys.}, + Pages = {5648}, + Title = {Density-functional thermochemistry. III. The role of exact exchange}, + Volume = {98}, + Year = {1993}} -% one-parameter hybrid functionals @article{Bec-JCP-96, -author = {Axel D. Becke}, -title = {Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing}, -journal = {J. Chem. Phys.}, -volume = {104}, -pages = {1040}, -year = {1996} -} + Author = {Axel D. Becke}, + Journal = {J. Chem. Phys.}, + Pages = {1040}, + Title = {Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing}, + Volume = {104}, + Year = {1996}} @article{Bec-JCP-97, -author = {Axel D. Becke}, -year = {1997}, -journal = {J. Chem. Phys.}, -volume = {107}, -number = {20}, -pages = {8554} -} + Author = {Axel D. Becke}, + Journal = {J. Chem. Phys.}, + Number = {20}, + Pages = {8554}, + Volume = {107}, + Year = {1997}} @article{Bec-JCP-98, -author = {Axel D. Becke}, -year = {1998}, -journal = {J. Chem. Phys.}, -volume = {109}, -number = {6}, -pages = {2092} -} + Author = {Axel D. Becke}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {2092}, + Volume = {109}, + Year = {1998}} -% @article{BecJoh-JCP-05, - author = {A. D. Becke and E. R. Johnson}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {154104}, - year = {2005}, - volume = {122} -} + Author = {A. D. Becke and E. R. Johnson}, + Journal = {J. Chem. Phys.}, + Pages = {154104}, + Volume = {122}, + Year = {2005}} -% @article{BecJoh-JCP-07, - author = {A. D. Becke and E. R. Johnson}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {154108}, - year = {2007}, - volume = {127} -} + Author = {A. D. Becke and E. R. Johnson}, + Journal = {J. Chem. Phys.}, + Pages = {154108}, + Volume = {127}, + Year = {2007}} -%Becke 88 exchange functional @article{Bec-PRA-88, - author = {A. D. Becke}, - title = {}, - journal = {Phys. Rev. A}, - pages = {3098}, - year = {1988}, - volume = {{38}} -} + Author = {A. D. Becke}, + Journal = {Phys. Rev. A}, + Pages = {3098}, + Volume = {{38}}, + Year = {1988}} -%on-top pair density @article{BecSavSto-TCA-95, - author = {A. D. Becke and A. Savin and H. Stoll}, - title = {}, - journal = {Theoret. Chim. Acta}, - pages = {147}, - year = {1995}, - volume = {{91}} -} + Author = {A. D. Becke and A. Savin and H. Stoll}, + Journal = {Theoret. Chim. Acta}, + Pages = {147}, + Volume = {{91}}, + Year = {1995}} -% DFT-MRCI with GUGA @article{BecStaBurBla-CP-08, - author = {E. V. Beck and E. A. Stahlberg and L. W. Burggraf and J.-P. Blaudeau}, - journal = {Chem. Phys.}, - volume = {349}, - pages = {158}, - year = {2008} -} + Author = {E. V. Beck and E. A. Stahlberg and L. W. Burggraf and J.-P. Blaudeau}, + Journal = {Chem. Phys.}, + Pages = {158}, + Volume = {349}, + Year = {2008}} -% double hybrid with long-range correction @article{BenDisLocChaHea-JPCA-08, - author = "{T. Benighaus, R. A. DiStasio Jr., R. C. Lochan, J.-D. Chai and M. Head-Gordon}", - journal = {J. Phys. Chem. A}, - volume = {112}, - pages = {2702}, - year = {2008} -} + Author = {{T. Benighaus, R. A. DiStasio Jr., R. C. Lochan, J.-D. Chai and M. Head-Gordon}}, + Journal = {J. Phys. Chem. A}, + Pages = {2702}, + Volume = {112}, + Year = {2008}} -%Casdi @article{BenMay-CPL-98, - author = {N. Ben Amor and D. Maynau}, - title = {}, - journal = {Chem. Phys. Lett.}, - pages = {211}, - year = {1998}, - volume = {{286}} -} + Author = {N. Ben Amor and D. Maynau}, + Journal = {Chem. Phys. Lett.}, + Pages = {211}, + Volume = {{286}}, + Year = {1998}} -% @book{BenOrs-BOOK-99, - author = {C. M. Bender and S. A. Orszag}, - title = {Advanced Mathematical Methods for Scientists and Engineers I: Asymptotic Methods and Perturbation Theory}, - year = {1999}, - address = {New York}, - publisher = {Springer} -} + Address = {New York}, + Author = {C. M. Bender and S. A. Orszag}, + Publisher = {Springer}, + Title = {Advanced Mathematical Methods for Scientists and Engineers I: Asymptotic Methods and Perturbation Theory}, + Year = {1999}} -% h rings @article{BenPal-JCP-80, - author = {M. B\'enard and J. Paldus}, - journal = {J. Chem. Phys.}, - volume = {72}, - pages = {6546}, - year = {1980} -} + Author = {M. B\'enard and J. Paldus}, + Journal = {J. Chem. Phys.}, + Pages = {6546}, + Volume = {72}, + Year = {1980}} @article{BerGriHie-PRA-06, - author = {R. A. Bertlmann and W. Grimus and B. C. Hiesmayr}, - journal = {Phys. Rev. A}, - volume = {73}, - pages = {054101}, - year = {2006} -} + Author = {R. A. Bertlmann and W. Grimus and B. C. Hiesmayr}, + Journal = {Phys. Rev. A}, + Pages = {054101}, + Volume = {73}, + Year = {2006}} -% MCSCF, response theory @article{BerLinOlsFul-MP-99, - author = {A. Bernhardsson and R. Lindh and J. Olsen and M. F\"ulscher}, - title = {}, - journal = {Mol. Phys.}, - pages = {617}, - year = {1999}, - volume = {{96}} -} + Author = {A. Bernhardsson and R. Lindh and J. Olsen and M. F\"ulscher}, + Journal = {Mol. Phys.}, + Pages = {617}, + Volume = {{96}}, + Year = {1999}} -% spin-flip TDDFT @article{BerShaKry-JCP-12, - author = {Y. A. Bernard and Y. Shao and A. I. Krylov}, - title = {General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks}, - journal = {J. Chem. Phys.}, - volume = {136}, - pages = {204103}, - year = {2012} -} + Author = {Y. A. Bernard and Y. Shao and A. I. Krylov}, + Journal = {J. Chem. Phys.}, + Pages = {204103}, + Title = {General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks}, + Volume = {136}, + Year = {2012}} -% Wigner and Husimi intracules for excitations energies @article{Bes-JCP-06, -author = {Nicholas A. Besley}, -journal = {J. Chem. Phys.}, -volume = {125}, -pages = {074104}, -year = {2006}, -} + Author = {Nicholas A. Besley}, + Journal = {J. Chem. Phys.}, + Pages = {074104}, + Volume = {125}, + Year = {2006}} -% @book{BetSal-BOOK-57, - author = {H. A. Bethe and E. E. Salpeter}, - title = {Quantum Mechanics of one- and two-electron atoms}, - year = {1957}, - publisher = {Springer}, - address = {Berlin} -} + Address = {Berlin}, + Author = {H. A. Bethe and E. E. Salpeter}, + Publisher = {Springer}, + Title = {Quantum Mechanics of one- and two-electron atoms}, + Year = {1957}} -%State-average CC RPA @article{BisLuh-PRB-82, - author = {R. F. Bishop and K. H. L\"{u}hrmann}, - journal = {Phys. Rev. B}, - pages = {5523}, - year = {1982}, - volume = {{26}} -} + Author = {R. F. Bishop and K. H. L\"{u}hrmann}, + Journal = {Phys. Rev. B}, + Pages = {5523}, + Volume = {{26}}, + Year = {1982}} -%relationship FHNC, CCD @article{Bis-TCA-91, - author = {R.F. Bishop}, - title = {}, - journal = {Theoret. Chim. Acta}, - pages = {95}, - year = {1991}, - volume = {{80}} -} + Author = {R.F. Bishop}, + Journal = {Theoret. Chim. Acta}, + Pages = {95}, + Volume = {{80}}, + Year = {1991}} -% BSE for charge-transfer excitations in molecules @article{BlaAtt-APL-11, - author = {X. Blase and C. Attaccalite}, - journal = {Appl. Phys. Lett.}, - volume = {99}, - pages = {171909}, - year = {2011} -} + Author = {X. Blase and C. Attaccalite}, + Journal = {Appl. Phys. Lett.}, + Pages = {171909}, + Volume = {99}, + Year = {2011}} -% acrolein @article{BlaYouRoo-JACS-37, -author = {F. E. Blacet and W. G. Young and J. G. Roof}, -journal = {J. Am. Chem. Soc.}, -volume = {59}, -pages = {608}, -year = {1937} -} + Author = {F. E. Blacet and W. G. Young and J. G. Roof}, + Journal = {J. Am. Chem. Soc.}, + Pages = {608}, + Volume = {59}, + Year = {1937}} -% self-consistent dRPA @article{BleHesGor-JCP-13, -author = {P. Bleiziffer and A. He{\ss}elmann and A. G\"orling}, -journal = {J. Chem. Phys.}, -volume = {139}, -pages = {084113}, -year = {2013} -} + Author = {P. Bleiziffer and A. He{\ss}elmann and A. G\"orling}, + Journal = {J. Chem. Phys.}, + Pages = {084113}, + Volume = {139}, + Year = {2013}} -% acrolein: experiments @article{BloGraBau-JACS-84, -author = {C. E. Blom and G. Grassi and A. Bauder}, -journal = {J. Am. Chem. Soc.}, -volume = {106}, -pages = {7427}, -year = {1984} -} + Author = {C. E. Blom and G. Grassi and A. Bauder}, + Journal = {J. Am. Chem. Soc.}, + Pages = {7427}, + Volume = {106}, + Year = {1984}} -% GVB @incollection{BobGod-INC-77, - author = "{F. W. Bobrowicz and W. A. Goddard III}", - booktitle = {Methods of Electronic Structure Theory, Modern Theoretical Chemistry}, - volume = {3}, - editor = "{H. F. Schaeffer III}", - publisher = {Plenum}, - address = {New York}, - pages = {79}, - year = {1977} - } + Address = {New York}, + Author = {{F. W. Bobrowicz and W. A. Goddard III}}, + Booktitle = {Methods of Electronic Structure Theory, Modern Theoretical Chemistry}, + Editor = {{H. F. Schaeffer III}}, + Pages = {79}, + Publisher = {Plenum}, + Volume = {3}, + Year = {1977}} -# tauHCTC functional @article{BoeHan-JCP-02, -author = {A. Daniel Boese and Nicholas C. Handy}, -year = {2002}, -journal = {J. Chem. Phys.}, -volume = {116}, -number = {22}, -pages = {9559} -} + Author = {A. Daniel Boese and Nicholas C. Handy}, + Journal = {J. Chem. Phys.}, + Number = {22}, + Pages = {9559}, + Volume = {116}, + Year = {2002}} -# BMK functional @article{BoeMar-JCP-04, -author = {A. Daniel Boese and Jan M. L. Martin}, -year = {2004}, -journal = {J. Chem. Phys.}, -volume = {121}, -number = {8}, -pages = {3405} -} + Author = {A. Daniel Boese and Jan M. L. Martin}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {3405}, + Volume = {121}, + Year = {2004}} -% RPA @article{BohPin-PR-51, - author = {D. Bohm and D. Pines}, - journal = {Phys. Rev.}, - volume = {82}, - pages = {625}, - year = {1951} -} + Author = {D. Bohm and D. Pines}, + Journal = {Phys. Rev.}, + Pages = {625}, + Volume = {82}, + Year = {1951}} -% correlation energy of ueg, collective excitations @article{BohPin-PR-53, - author = {D. Bohm and D. Pines}, - title = {A Collective Description of Electron Interactions: III. Coulomb Interactions in a Degenerate Electron Gas}, - journal = {Phys. Rev.}, - volume = {{92}}, - pages = {609}, - year = {1953}, -} + Author = {D. Bohm and D. Pines}, + Journal = {Phys. Rev.}, + Pages = {609}, + Title = {A Collective Description of Electron Interactions: III. Coulomb Interactions in a Degenerate Electron Gas}, + Volume = {{92}}, + Year = {1953}} -% Be2, experiment @article{Bon-CPL-84, - author = {V. E. Bondybey}, - journal = {Chem. Phys. Lett.}, - volume = {109}, - pages = {436}, - year = {1984} -} + Author = {V. E. Bondybey}, + Journal = {Chem. Phys. Lett.}, + Pages = {436}, + Volume = {109}, + Year = {1984}} -% Be2 @article{BonEng-JCP-84, -author = {V. E. Bondybey and J. H. English}, -journal = {J. Chem. Phys.}, -volume = {80}, -pages = {568}, -year = {1984} -} + Author = {V. E. Bondybey and J. H. English}, + Journal = {J. Chem. Phys.}, + Pages = {568}, + Volume = {80}, + Year = {1984}} -% @article{BooCleThoAla-JCP-11, -author = {G. H. Booth and D. Cleland and A. J. W. Thom and A. Alavi}, -journal = {J. Chem. Phys.}, -volume = {135}, -pages = {084104}, -year = {2011} -} + Author = {G. H. Booth and D. Cleland and A. J. W. Thom and A. Alavi}, + Journal = {J. Chem. Phys.}, + Pages = {084104}, + Volume = {135}, + Year = {2011}} -% @article{BooGruKreAla-Nat-13, - author= {G. H. Booth and A. Gr\"uneis and G. Kresse and A. Alavi}, - title = {Towards an exact description of electronic wavefunctions in real solids}, - journal = {Nature}, - pages = {365}, - year = {2013}, - volume = {493} -} + Author = {G. H. Booth and A. Gr\"uneis and G. Kresse and A. Alavi}, + Journal = {Nature}, + Pages = {365}, + Title = {Towards an exact description of electronic wavefunctions in real solids}, + Volume = {493}, + Year = {2013}} @article{BooThoAla-JCP-09, -Author = {G. H. Booth and A. J. W. Thom and A. Alavi}, -Title = "{Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space}", -Journal = {J. Chem. Phys.}, -Year = {{2009}}, -Volume = {{131}}, -Number = {{5}} -} + Author = {G. H. Booth and A. J. W. Thom and A. Alavi}, + Journal = {J. Chem. Phys.}, + Number = {{5}}, + Title = {{Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space}}, + Volume = {{131}}, + Year = {{2009}}} -% MCSCF-DFT @article{BorJorNicNac-TCA-98, - author = {P. Borowski and K. D. Jordan and J. Nichols and P. Nachtigall}, - journal = {Theor. Chem. Acc.}, - volume = {99}, - pages = {135}, - year = {1998} -} + Author = {P. Borowski and K. D. Jordan and J. Nichols and P. Nachtigall}, + Journal = {Theor. Chem. Acc.}, + Pages = {135}, + Volume = {99}, + Year = {1998}} -% excitation energy in acroleine with QMC @article{BouBenMayCaf-JCP-09, -author = {T. Bouab\c{c}a and N. Ben Amor and D. Maynau and M. Caffarel}, -journal = {J. Chem. Phys.}, -volume = {130}, -pages = {114107}, -year = {2009} -} -% multi-Jastrow + Author = {T. Bouab\c{c}a and N. Ben Amor and D. Maynau and M. Caffarel}, + Journal = {J. Chem. Phys.}, + Pages = {114107}, + Volume = {130}, + Year = {2009}} + @article{BouBraCaf-JCP-10, -author = {T. Bouab\c{c}a and B. Bra\"ida and M. Caffarel}, -title = {Multi-Jastrow trial wavefunctions for electronic structure calculations -with quantum Monte Carlo}, -journal = {J. Chem. Phys.}, -volume = {133}, -pages = {044111}, -year = {2010} -} + Author = {T. Bouab\c{c}a and B. Bra\"ida and M. Caffarel}, + Journal = {J. Chem. Phys.}, + Pages = {044111}, + Title = {Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo}, + Volume = {133}, + Year = {2010}} @article{BouChiLegDucBlaJac-JCTC-14, - author = "{P. Boulanger, S. Chibani, B. Le Guennic, I. Duchemin, X. Blase, and D. Jacquemin}", - journal = {J. Chem. Theory Comput.}, - volume = {10}, - pages = {4548}, - year = {2014} -} + Author = {{P. Boulanger, S. Chibani, B. Le Guennic, I. Duchemin, X. Blase, and D. Jacquemin}}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4548}, + Volume = {10}, + Year = {2014}} @article{BouJacDucBla-JCTC-14, - author = {P. Boulanger and D. Jacquemin and I. Duchemin and X. Blase}, - journal = {J. Chem. Theory Comput.}, - volume = {10}, - pages = {1212}, - year = {2014} -} + Author = {P. Boulanger and D. Jacquemin and I. Duchemin and X. Blase}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1212}, + Volume = {10}, + Year = {2014}} -% static dielectric function of uniform electron gas by QMC @article{BowSugAld-PRB-94, - author = {C. Bowen and G. Sugiyama and B. J. Alder}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{50}}, - pages = {14838}, - year = {1996}, -} + Author = {C. Bowen and G. Sugiyama and B. J. Alder}, + Journal = {Phys. Rev. B}, + Pages = {14838}, + Volume = {{50}}, + Year = {1996}} -% correlation intracules for excited states of He @article{BoyCou-JPB-73, - author = {R. J. Boyd and C. A. Coulson}, - journal = {J. Phys. B}, - volume = {6}, - pages = {782}, - year = {1973} -} + Author = {R. J. Boyd and C. A. Coulson}, + Journal = {J. Phys. B}, + Pages = {782}, + Volume = {6}, + Year = {1973}} -% intracules of H2 in ci @article{BoySarUga-JPB-88, - author = {R. J. Boyd and C. Sarasola and J. M. Ugalde}, - journal = {J. Phys. B}, - volume = {21}, - pages = {2555}, - year = {1988} -} + Author = {R. J. Boyd and C. Sarasola and J. M. Ugalde}, + Journal = {J. Phys. B}, + Pages = {2555}, + Volume = {21}, + Year = {1988}} -% Three-electron bonds @article{BraHib-02, - author = {B. Braida and L. Thogersen and W. Wu and P. C. Hiberty}, - title = {}, - journal = {J. Am. Chem. Soc.}, - volume = {124}, - pages = {11781}, - year = {2002} -} + Author = {B. Braida and L. Thogersen and W. Wu and P. C. Hiberty}, + Journal = {J. Am. Chem. Soc.}, + Pages = {11781}, + Volume = {124}, + Year = {2002}} -% Hypervalence @article{BraHib-04, - author = {B. Braida and P. C. Hiberty}, - title = {}, - journal = {J. Am. Chem. Soc.}, - volume = {126}, - pages = {14890}, - year = {2004} -} + Author = {B. Braida and P. C. Hiberty}, + Journal = {J. Am. Chem. Soc.}, + Pages = {14890}, + Volume = {126}, + Year = {2004}} -% Hypervalence @article{BraHib-08, - author = {B. Braida and P. C. Hiberty}, - title = {}, - journal = {J. Phys. Chem. A}, - volume = {112}, - pages = {13045}, - year = {2008} -} + Author = {B. Braida and P. C. Hiberty}, + Journal = {J. Phys. Chem. A}, + Pages = {13045}, + Volume = {112}, + Year = {2008}} -@article{BraTouCafUmr-JCP-11, -author = {B. Bra\"ida and J. Toulouse and M. Caffarel and C. J. Umrigar}, -title = {Quantum Monte Carlo with Jastrow-valence-bond wave functions}, -journal = {J. Chem. Phys.}, -volume = {134}, -pages = {084108}, -year = {2011} -} - -@misc{BraTouCafUmr-JJJ-XX-note2, - note = {In our BOVB wave functions, we use different sets of orbital coefficients, but a single set of basis exponents shared by all orbital sets.} -} - -@misc{BraTouCafUmr-JJJ-XX-note3, - note = {Bouab\c{c}a {\it et al.}~\cite{BouBraCaf-JCP-10} have introduced a wave function with several Jastrow factors attached to individual molecular orbitals. With such a wave function, the correlation effects can be treated differently in atomic and binding regions. In the case of the FH molecule, no atomic core Jastrow was used and two different valence Jastrow factors (one for the lone pairs paying a role in the bond and the other one for the $\sigma$-bond) were introduced. The resulting binding energy was essentially exact within error bars. Combining the various VB wave functions discussed in this work with this multi-Jastrow approach is presently under investigation.} -} -@misc{BraTouCafUmr-JJJ-XX-note, - note = {In the condensed-matter community, ``stricly localized orbitals'' often refers to orbitals that vanish exactly at some finite distance. In the present work, ``stricly localized orbitals'' is employed in the sense usually used in the quantum chemistry community, i.e. orbitals expanded on Gaussian or Slater basis functions centered on a single atom. Thus, these orbitals vanish exactly only at infinite distance.} -} - -% double-hybrid PBE0-DH @article{BreAda-JCP-11, -author = {E. Br\'emond and C. Adamo}, -journal = {J. Chem. Phys.}, -volume = {135}, -pages = {024106}, -year = {2011} -} + Author = {E. Br\'emond and C. Adamo}, + Journal = {J. Chem. Phys.}, + Pages = {024106}, + Volume = {135}, + Year = {2011}} -% local-field factor @article{BreBou-PRB-96, - author = {J. L. Bretonnet and M. Boulahbak}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{53}}, - pages = {6859}, - year = {1996}, -} + Author = {J. L. Bretonnet and M. Boulahbak}, + Journal = {Phys. Rev. B}, + Pages = {6859}, + Volume = {{53}}, + Year = {1996}} -% on nodes @incollection{BreCepRey-INC-01, - author = {D. Bressanini and D. M. Ceperley and P. Reynolds}, - title = {What do we know about wave function nodes?}, - booktitle = {Recent Advances in Quantum Monte Carlo Methods, II}, - publisher = {World Scientific}, - editor = {S. Rothstein}, - year = {2001} - } + Author = {D. Bressanini and D. M. Ceperley and P. Reynolds}, + Booktitle = {Recent Advances in Quantum Monte Carlo Methods, II}, + Editor = {S. Rothstein}, + Publisher = {World Scientific}, + Title = {What do we know about wave function nodes?}, + Year = {2001}} @article{BreCioSanAda-ACR-16, -author = {E. Br\'emond and I. Ciofini and J. C. Sancho-Garc\'ia and C. Adamo}, -journal = {Acc. Chem. Res.}, -volume = {49}, -pages = {1503}, -year = {2016} -} + Author = {E. Br\'emond and I. Ciofini and J. C. Sancho-Garc\'ia and C. Adamo}, + Journal = {Acc. Chem. Res.}, + Pages = {1503}, + Volume = {49}, + Year = {2016}} -% QMC calculations of positronium hydride @article{BreMelMor-PRA-98, - author = {D. Bressanini and M. Mella and G. Morosi}, - journal = {Phys. Rev. A}, - volume = {57}, - pages = {1678}, - year = {1998} -} + Author = {D. Bressanini and M. Mella and G. Morosi}, + Journal = {Phys. Rev. A}, + Pages = {1678}, + Volume = {57}, + Year = {1998}} -% on nodes @article{BreMorTar-JCP-05, - author = {D. Bressanini and G. Morosi and S. Tarasco}, - journal = {J. Chem. Phys.}, - volume = {123}, - pages = {204109}, - year = {2005} -} + Author = {D. Bressanini and G. Morosi and S. Tarasco}, + Journal = {J. Chem. Phys.}, + Pages = {204109}, + Volume = {123}, + Year = {2005}} @article{BreSavPerSanAda-JCTC-18, - author = {E. Br\'emond and M. Savarese and A. J. P\'erez-Jim\'enez and J. C. Sancho-Garc\'ia and C. Adamo}, - journal = {J. Chem. Theory Comput.}, - volume = {14}, - pages = {4052}, - year = {2018} -} + Author = {E. Br\'emond and M. Savarese and A. J. P\'erez-Jim\'enez and J. C. Sancho-Garc\'ia and C. Adamo}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4052}, + Volume = {14}, + Year = {2018}} -% dielectric function @article{BroDevLem-PRB-80, - author = {F. Brosens and J. T. Devreese and L. F. Lemmens}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{21}}, - pages = {1363}, - year = {1980}, -} + Author = {F. Brosens and J. T. Devreese and L. F. Lemmens}, + Journal = {Phys. Rev. B}, + Pages = {1363}, + Volume = {{21}}, + Year = {1980}} -% @article{BroPanSto-PRL-09, - author = {Christian Brouder and Gianluca Panati and Gabriel Stoltz}, - journal = {Phys. Rev. Lett.}, - volume = {103}, - pages = {230401}, - year = {2009} -} + Author = {Christian Brouder and Gianluca Panati and Gabriel Stoltz}, + Journal = {Phys. Rev. Lett.}, + Pages = {230401}, + Volume = {103}, + Year = {2009}} -% accurate QMC calculations on first-row atoms @article{BroTraLopNee-JCP-07, -author = {M. D. Brown and J. R. Trail and P. L\'opez R\'ios and R. J. Needs}, -title = {Energies of the first row atoms from quantum Monte Carlo}, -journal = {J. Chem. Phys.}, -volume = {126}, -pages = {224110}, -year = {2007} -} + Author = {M. D. Brown and J. R. Trail and P. L\'opez R\'ios and R. J. Needs}, + Journal = {J. Chem. Phys.}, + Pages = {224110}, + Title = {Energies of the first row atoms from quantum Monte Carlo}, + Volume = {126}, + Year = {2007}} @article{BroYinLor-SR-13, -author = {V. Brosco and Z.-J. Ying and J. Lorenzana}, -title = {}, -journal = {Sci. Rep.}, -volume = {3}, -pages = {2172}, -year = {2013} -} + Author = {V. Brosco and Z.-J. Ying and J. Lorenzana}, + Journal = {Sci. Rep.}, + Pages = {2172}, + Volume = {3}, + Year = {2013}} @article{BruHamNea-JCP-15, -author = {F. Bruneval and S. M. Hamed and J. B. Neaton}, -journal = {J. Chem. Phys.}, -volume = {142}, -pages = {244101}, -year = {2015} -} + Author = {F. Bruneval and S. M. Hamed and J. B. Neaton}, + Journal = {J. Chem. Phys.}, + Pages = {244101}, + Volume = {142}, + Year = {2015}} -% @article{BruProKroBre-JCP-17, -author = {Iulia Emilia Brumboiu and Georgia Prokopiou and Leeor Kronik and Barbara Brena}, -journal = {J. Chem. Phys.}, -volume = {147}, -pages = {044301}, -year = {2017} -} + Author = {Iulia Emilia Brumboiu and Georgia Prokopiou and Leeor Kronik and Barbara Brena}, + Journal = {J. Chem. Phys.}, + Pages = {044301}, + Volume = {147}, + Year = {2017}} -%thesis @phdthesis{Bru-THESIS-05, - author = {F. Bruneval}, - title = {}, - school = {Ecole Polytechnique}, - year = {2005}, - address = {} -} + Author = {F. Bruneval}, + School = {Ecole Polytechnique}, + Year = {2005}} -% BB density-matrix functional @article{BuiBae-MP-02, - author = {M. A. Buijse and E. J. Baerends}, - journal = {Mol. Phys.}, - volume = {100}, - pages = {401}, - year = {2002} -} + Author = {M. A. Buijse and E. J. Baerends}, + Journal = {Mol. Phys.}, + Pages = {401}, + Volume = {100}, + Year = {2002}} -% @article{BurCruLam-JCP-98, - author = {K. Burke and F. G. Cruz and K.-C. Lam}, - journal = {J. Chem. Phys}, - pages = {8161}, - year = {1998}, - volume = {109} -} + Author = {K. Burke and F. G. Cruz and K.-C. Lam}, + Journal = {J. Chem. Phys}, + Pages = {8161}, + Volume = {109}, + Year = {1998}} -% non-empirical hybrid - @article{BurErnPer-CPL-97, - author = {K. Burke and M. Ernzerhof and J. P. Perdew}, - journal = {Chem. Phys. Lett.}, - volume = {265}, - pages = {115}, - year = {1997} -} +@article{BurErnPer-CPL-97, + Author = {K. Burke and M. Ernzerhof and J. P. Perdew}, + Journal = {Chem. Phys. Lett.}, + Pages = {115}, + Volume = {265}, + Year = {1997}} -% BFD pseudopotentials @article{BurFilDol-JCP-07, - author = {M. Burkatzki and C. Filippi and M. Dolg}, - journal = {J. Chem. Phys.}, - volume = {126}, - pages = {234105}, - year = {2007} -} + Author = {M. Burkatzki and C. Filippi and M. Dolg}, + Journal = {J. Chem. Phys.}, + Pages = {234105}, + Volume = {126}, + Year = {2007}} -# review @article{Bur-JCP-12, -author = {K. Burke}, -title = "{Perspective on density functional theory}", -journal = {J. Chem. Phys.}, -volume = {136}, -pages = {150901}, -year = {2012} -} + Author = {K. Burke}, + Journal = {J. Chem. Phys.}, + Pages = {150901}, + Title = {{Perspective on density functional theory}}, + Volume = {136}, + Year = {2012}} -%Why semi-local functionals work (on-top pair density) @article{BurPerErn-JCP-98, - author = {K. Burke and J. P. Perdew and M. Ernzerhof}, - journal = {J. Chem. Phys}, - pages = {3760}, - year = {1998}, - volume = {109} -} + Author = {K. Burke and J. P. Perdew and M. Ernzerhof}, + Journal = {J. Chem. Phys}, + Pages = {3760}, + Volume = {109}, + Year = {1998}} -%Real-space analsyis of Exc @article{BurPer-IJQC-95, - author = {K. Burke and J. P. Perdew}, - title = {}, - journal = {Int. J. Quantum. Chem.}, - pages = {199}, - year = {1995}, - volume = {{56}} -} + Author = {K. Burke and J. P. Perdew}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {199}, + Volume = {{56}}, + Year = {1995}} -%LDA not exact (but accurate) for short wavelength fluctuations @article{BurPerLan-PRL-94, - author = {K. Burke and J. P. Perdew and D. C. Langreth}, - title = {}, - journal = {Phys. Rev. Lett.}, - pages = {1283}, - year = {1994}, - volume = {73} -} + Author = {K. Burke and J. P. Perdew and D. C. Langreth}, + Journal = {Phys. Rev. Lett.}, + Pages = {1283}, + Volume = {73}, + Year = {1994}} -%use virial theorem for exchange-correlation energies @article{BurPerLev-PRA-96, - author = {K. Burke and J. P. Perdew and M. Levy}, - journal = {Phys. Rev. A}, - pages = {R2915}, - year = {1996}, - volume = {53} -} + Author = {K. Burke and J. P. Perdew and M. Levy}, + Journal = {Phys. Rev. A}, + Pages = {R2915}, + Volume = {53}, + Year = {1996}} @inbook{BurPerWan-INC-98, - Pub-num = {34}, Address = {NY}, Author = {Kieron Burke and John P. Perdew and Y. Wang}, Booktitle = {Electronic Density Functional Theory: Recent Progress and New Directions}, @@ -2564,1642 +1795,1291 @@ year = {2012} Editor = {J. F. Dobson and G. Vignale and M. P. Das}, Organization = {Plenum}, Pages = {81}, + Pub-Num = {34}, Publisher = {Plenum}, Title = {Derivation of a generalized gradient approximation: The PW91 density functional}, - url = {http://link.springer.com/chapter/10.1007%2F978-1-4899-0316-7_7}, - Year = {1997}} + Url = {http://link.springer.com/chapter/10.1007%2F978-1-4899-0316-7_7}, + Year = {1997}, + Bdsk-Url-1 = {http://link.springer.com/chapter/10.1007%2F978-1-4899-0316-7_7}} + @article{BygAllMan-JCP-12, -author = {P. J. Bygrave and N. L. Allan and F. R. Manby}, -journal = {J. Chem. Phys.}, -volume = {137}, -pages = {164102}, -year = {2012} -} + Author = {P. J. Bygrave and N. L. Allan and F. R. Manby}, + Journal = {J. Chem. Phys.}, + Pages = {164102}, + Volume = {137}, + Year = {2012}} -% ExSr(HF)+ExLr(LDA) for band-gap @article{BylKle-PRB-90, - author = {D. M. Bylander and L. Kleinman}, - title = {}, - journal = {Phys. Rev. B}, - pages = {7868}, - year = {1990}, - volume = {41} -} + Author = {D. M. Bylander and L. Kleinman}, + Journal = {Phys. Rev. B}, + Pages = {7868}, + Volume = {41}, + Year = {1990}} -% C6 by TDDFT @article{ByrCotMon-JCP-11, - author = "{J. N. Byrd, R. C\^ot\'e, and J. A. Montgomery, Jr}", - journal = {J. Chem. Phys.}, - volume = {135}, - pages = {244307}, - year = {2011} -} + Author = {{J. N. Byrd, R. C\^ot\'e, and J. A. Montgomery, Jr}}, + Journal = {J. Chem. Phys.}, + Pages = {244307}, + Volume = {135}, + Year = {2011}} -% accurate ab initio calculations using extrapolation on C2, N2, O2, F2 @article{BytRue-JCP-05, - author = {L. Bytautas and K. Ruedenberg}, - title = {}, - journal = {J. Chem. Phys.}, - volume = {122}, - pages = {154110}, - year = {2005} -} + Author = {L. Bytautas and K. Ruedenberg}, + Journal = {J. Chem. Phys.}, + Pages = {154110}, + Volume = {122}, + Year = {2005}} @misc{BytRue-JCP-05-note, - note = {Note that this estimate of the exact well depth differs from the one used in Ref.~\onlinecite{UmrTouFilSorHeg-JJJ-XX} where we used instead the scalar-relativistic, valence-corrected estimate of Ref.~\onlinecite{BytRue-JCP-05} since calculations were performed with a relativistic pseudopotential.} -} + Note = {Note that this estimate of the exact well depth differs from the one used in Ref.~\onlinecite{UmrTouFilSorHeg-JJJ-XX} where we used instead the scalar-relativistic, valence-corrected estimate of Ref.~\onlinecite{BytRue-JCP-05} since calculations were performed with a relativistic pseudopotential.}} -% data in particular for diatomic molecules @article{CadWah-ADNDT-74, - author = {P. E. Cade and A. C. Wahl}, - title = {}, - journal = {At. Data Nucl. Data Tables}, - pages = {340}, - year = {1974}, - volume = {13} -} + Author = {P. E. Cade and A. C. Wahl}, + Journal = {At. Data Nucl. Data Tables}, + Pages = {340}, + Volume = {13}, + Year = {1974}} + +@article{Caf-ActNum-98, + Author = {R. E. Caflisch}, + Journal = {Acta Numerica}, + Pages = {1}, + Title = {{Monte Carlo and quasi-Monte Carlo methods}}, + Volume = {1998}, + Year = {1998}} -@article{Caf-ActNum-98, - author = {R. E. Caflisch}, - title = "{Monte Carlo and quasi-Monte Carlo methods}", - journal = {Acta Numerica}, - volume = {1998}, - pages = {1}, - year = {1998} - } -% Pure diffusion Monte Carlo @article{CafCla-JCP-88, -author = {M. Caffarel and P. Claverie}, -title = "{Development of a pure diffusion quantum Monte Carlo method using a full - generalized Feynman--Kac formula. II. Applications to simple systems}", -publisher = {AIP}, -year = {1988}, -journal = {J. Chem. Phys.}, -volume = {88}, -number = {2}, -pages = {1100-1109}, -keywords = {QUANTUM STATISTICAL MECHANICS; MONTE CARLO METHOD; FERMIONS; FEYNMAN - PATH INTEGRAL; SCHROEDINGER EQUATION}, -doi = {10.1063/1.454228} -} + Author = {M. Caffarel and P. Claverie}, + Doi = {10.1063/1.454228}, + Journal = {J. Chem. Phys.}, + Keywords = {QUANTUM STATISTICAL MECHANICS; MONTE CARLO METHOD; FERMIONS; FEYNMAN PATH INTEGRAL; SCHROEDINGER EQUATION}, + Number = {2}, + Pages = {1100-1109}, + Publisher = {AIP}, + Title = {{Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman--Kac formula. II. Applications to simple systems}}, + Volume = {88}, + Year = {1988}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.454228}} - -% TDDFT on H2 for triplet state @article{CaiRei-JCP-00, -author = {Z.-L. Cai and J. R. Reimers}, -journal = {J. Chem. Phys.}, -volume = {112}, -pages = {527}, -year = {2000} -} + Author = {Z.-L. Cai and J. R. Reimers}, + Journal = {J. Chem. Phys.}, + Pages = {527}, + Volume = {112}, + Year = {2000}} @article{CaiZanKitKocKreScr-PRA-05, - author = {J. Caillat and J. Zanghellini and M. Kitzler and O. Koch and W. Kreuzer and A. Scrinzi}, - journal = {Phys. Rev. A}, - volume = {71}, - pages = {012712}, - year = {2005} -} + Author = {J. Caillat and J. Zanghellini and M. Kitzler and O. Koch and W. Kreuzer and A. Scrinzi}, + Journal = {Phys. Rev. A}, + Pages = {012712}, + Volume = {71}, + Year = {2005}} -# fixed number of walkers @article{CalSor-PRB-98, - author = "{M. Calandra Buonaura and S. Sorella}", - title = "{Numerical study of the two-dimensional Heisenberg model -using a Green function Monte Carlo technique with a fixed number of walkers}", - journal = {Phys. Rev. B}, - volume = {57}, - pages = {11446}, - year = {1998} -} + Author = {{M. Calandra Buonaura and S. Sorella}}, + Journal = {Phys. Rev. B}, + Pages = {11446}, + Title = {{Numerical study of the two-dimensional Heisenberg model using a Green function Monte Carlo technique with a fixed number of walkers}}, + Volume = {57}, + Year = {1998}} - -% intracules excited-sates for He series @article{CanBoyTha-JCP-93, -author = {N. M. Cann and R. J. Boyd and A. J. Thakkar}, -journal = {J. Chem. Phys.}, -volume = {98}, -pages = {7132}, -year = {1993}, -} + Author = {N. M. Cann and R. J. Boyd and A. J. Thakkar}, + Journal = {J. Chem. Phys.}, + Pages = {7132}, + Volume = {98}, + Year = {1993}} @article{CanMou-NL-14, - author={Eric Canc\`es and Nahia Mourad}, - title={A mathematical perspective on density functional perturbation theory}, - journal={Nonlinearity}, - volume={27}, - number={9}, - pages={1999}, - year={2014} -} - -% projected-gradient algorithm for DMFT + Author = {Eric Canc\`es and Nahia Mourad}, + Journal = {Nonlinearity}, + Number = {9}, + Pages = {1999}, + Title = {A mathematical perspective on density functional perturbation theory}, + Volume = {27}, + Year = {2014}} + @article{CanPer-JCP-08, - author = {E. Canc\`es and K. Pernal}, - title = "{Projected gradient algorithms for Hartree-Fock and density matrix functional theory calculations}", - journal = {J. Chem. Phys.}, - volume = {128}, - pages = {134108}, - year = {2008} -} + Author = {E. Canc\`es and K. Pernal}, + Journal = {J. Chem. Phys.}, + Pages = {134108}, + Title = {{Projected gradient algorithms for Hartree-Fock and density matrix functional theory calculations}}, + Volume = {128}, + Year = {2008}} -% @article{CapNalPar-JCP-82, -author = {Joseph F. Capitani and Roman F. Nalewajski and Robert G. Parr}, -title = {Non-Born--Oppenheimer density functional theory of molecular systems}, -publisher = {AIP}, -year = {1982}, -journal = {The Journal of Chemical Physics}, -volume = {76}, -number = {1}, -pages = {568-573}, -keywords = {MOLECULES; MOLECULAR STRAUCTURE; FUNCTIONALS; BORN–OPPENHEIMER APPROXIMATION; GROUND STATES; HAMILTONIANS; ELECTRON DENSITY; NUCLEI; ELECTRIC FIELDS; EXCITED STATES; BOUND STATE; USES}, -url = {http://link.aip.org/link/?JCP/76/568/1} -} + Author = {Joseph F. Capitani and Roman F. Nalewajski and Robert G. Parr}, + Journal = {The Journal of Chemical Physics}, + Keywords = {MOLECULES; MOLECULAR STRAUCTURE; FUNCTIONALS; BORN–OPPENHEIMER APPROXIMATION; GROUND STATES; HAMILTONIANS; ELECTRON DENSITY; NUCLEI; ELECTRIC FIELDS; EXCITED STATES; BOUND STATE; USES}, + Number = {1}, + Pages = {568-573}, + Publisher = {AIP}, + Title = {Non-Born--Oppenheimer density functional theory of molecular systems}, + Url = {http://link.aip.org/link/?JCP/76/568/1}, + Volume = {76}, + Year = {1982}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/76/568/1}} -% correlation-consistent CI on top of GVB @article{CarGod-JCP-88, -author = "{E. A. Carter and W. A. Goddard III}", -journal = {J. Chem. Phys.}, -volume = {88}, -pages = {3132}, -year = {1988} -} + Author = {{E. A. Carter and W. A. Goddard III}}, + Journal = {J. Chem. Phys.}, + Pages = {3132}, + Volume = {88}, + Year = {1988}} @article{CarSilMet-JCP-79, -author = {D. P. Carroll and H. J. Silverstone and R. M. Metzger}, -journal = {J. Chem. Phys.}, -volume = {71}, -pages = {4142}, -year = {1979} -} + Author = {D. P. Carroll and H. J. Silverstone and R. M. Metzger}, + Journal = {J. Chem. Phys.}, + Pages = {4142}, + Volume = {71}, + Year = {1979}} @article{CarTruGag-JCTC-15, - author = {R. K. Carlson and D. G. Truhlar and L. Gagliardi}, - journal = {J. Chem. Theory Comput.}, - volume = {11}, - pages = {4077}, - year = {2015} -} + Author = {R. K. Carlson and D. G. Truhlar and L. Gagliardi}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4077}, + Volume = {11}, + Year = {2015}} + @article{CarTruGag-JPCA-17, - author = {R. K. Carlson and D. G. Truhlar and L. Gagliardi}, - journal = {J. Phys. Chem. A}, - volume = {121}, - pages = {5540}, - year = {2017} -} + Author = {R. K. Carlson and D. G. Truhlar and L. Gagliardi}, + Journal = {J. Phys. Chem. A}, + Pages = {5540}, + Volume = {121}, + Year = {2017}} -% QMC: Geminal wave functiona and stochastic Reconfiguration optimization @article{CasAttSor-JCP-04, -author = {Michele Casula and Claudio Attaccalite and Sandro Sorella}, -title = {Correlated geminal wave function for molecules: An efficient resonating valence bond approach}, -year = {2004}, -journal = {J. Chem. Phys.}, -volume = {121}, -pages = {7110}, -} + Author = {Michele Casula and Claudio Attaccalite and Sandro Sorella}, + Journal = {J. Chem. Phys.}, + Pages = {7110}, + Title = {Correlated geminal wave function for molecules: An efficient resonating valence bond approach}, + Volume = {121}, + Year = {2004}} -% TDDFT on H2 and LiH @article{CasGutGuaGadSalDau-JCP-00, -author = {M. E. Casida and F. Gutierrez and J. Guan and F.-X. Gadea and D. Salahub and J.-P. Daudey}, -journal = {J. Chem. Phys.}, -volume = {113}, -pages = {7062}, -year = {2000} -} + Author = {M. E. Casida and F. Gutierrez and J. Guan and F.-X. Gadea and D. Salahub and J.-P. Daudey}, + Journal = {J. Chem. Phys.}, + Pages = {7062}, + Volume = {113}, + Year = {2000}} -% review TDDFT @article{CasHui-ARPC-12, -author = {M. E. Casida and M. Huix-Rotllant}, -title = {Progress in Time-Dependent Density-Functional Theory}, -journal = {Annu. Rev. Phys. Chem.}, -volume = {63}, -pages = {287}, -year = {2012} -} + Author = {M. E. Casida and M. Huix-Rotllant}, + Journal = {Annu. Rev. Phys. Chem.}, + Pages = {287}, + Title = {Progress in Time-Dependent Density-Functional Theory}, + Volume = {63}, + Year = {2012}} -% @incollection{CasHui-TCC-15, - author = {M. E. Casida and M. Huix-Rotllant}, - booktitle = {Density-Functional Methods for Excited States}, - series = {Topics in Current Chemistry}, - editor = {N. Ferr\'e and M. Filatov and M. Huix-Rotllant}, - publisher = {Springer}, - year = {2015}, - doi = {10.1007/128_2015_632} - } + Author = {M. E. Casida and M. Huix-Rotllant}, + Booktitle = {Density-Functional Methods for Excited States}, + Doi = {10.1007/128_2015_632}, + Editor = {N. Ferr\'e and M. Filatov and M. Huix-Rotllant}, + Publisher = {Springer}, + Series = {Topics in Current Chemistry}, + Year = {2015}, + Bdsk-Url-1 = {https://doi.org/10.1007/128_2015_632}} -% linear-response TDDFT for molecules @incollection{Cas-INC-95, - author = {M. E. Casida}, - title = {}, - booktitle = {Recent Advances in Density Functional Methods, Part I}, - publisher = {World Scientific}, - address = {Singapore}, - editor = {D. P. Chong}, - pages = {155}, - year = {1995} - } + Address = {Singapore}, + Author = {M. E. Casida}, + Booktitle = {Recent Advances in Density Functional Methods, Part I}, + Editor = {D. P. Chong}, + Pages = {155}, + Publisher = {World Scientific}, + Year = {1995}} -% TDDFT: collapse of high-lying states @article{CasJamCasSal-JCP-98, -author = {M. E. Casida and C. Jamorski and K. C. Casida and D. R. Salahub}, -journal = {J. Chem. Phys.}, -volume = {108}, -pages = {4439}, -year = {1998} -} + Author = {M. E. Casida and C. Jamorski and K. C. Casida and D. R. Salahub}, + Journal = {J. Chem. Phys.}, + Pages = {4439}, + Volume = {108}, + Year = {1998}} -% Dressed TDDFT @article{Cas-JCP-05, -author = {M. E. Casida}, -journal = {J. Chem. Phys.}, -volume = {122}, -pages = {054111}, -year = {2005} -} + Author = {M. E. Casida}, + Journal = {J. Chem. Phys.}, + Pages = {054111}, + Volume = {122}, + Year = {2005}} @article{Cas-JCP-18, -author = {D. Casanova}, -journal = {J. Chem. Phys.}, -volume = {148}, -pages = {124118}, -year = {2018} -} -%TDDFT review + Author = {D. Casanova}, + Journal = {J. Chem. Phys.}, + Pages = {124118}, + Volume = {148}, + Year = {2018}} + @article{Cas-JMS-09, - author = {M. E. Casida}, - title = {}, - journal = {J. Mol. Struct.: THEOCHEM}, - volume = {914}, - pages = {3}, - year = {2009} -} + Author = {M. E. Casida}, + Journal = {J. Mol. Struct.: THEOCHEM}, + Pages = {3}, + Volume = {914}, + Year = {2009}} -% @article{CasMelRap-JCP-03, -author = {M. Casalegno and M. Mella and A. M. Rappe}, -journal = {J. Chem. Phys.}, -volume = {118}, -pages = {7193}, -year = {2003} -} + Author = {M. Casalegno and M. Mella and A. M. Rappe}, + Journal = {J. Chem. Phys.}, + Pages = {7193}, + Volume = {118}, + Year = {2003}} -% Casimir-Polder @article{CasPol-PR-48, -author = {H. B. G. Casimir and D. Polder}, -journal = {Phys. Rev.}, -volume = {73}, -pages = {360}, -year = {1948} -} + Author = {H. B. G. Casimir and D. Polder}, + Journal = {Phys. Rev.}, + Pages = {360}, + Volume = {73}, + Year = {1948}} @article{Cas-PRA-95, - author = {M. E. Casida}, - journal = {Phys. Rev. A}, - volume = {51}, - pages = {2005}, - year = {1995} -} + Author = {M. E. Casida}, + Journal = {Phys. Rev. A}, + Pages = {2005}, + Volume = {51}, + Year = {1995}} -% @article{Cas-PRB-99, - author = {M. E. Casida}, - journal = {Phys. Rev. B}, - volume = {59}, - pages = {4694}, - year = {1999} -} + Author = {M. E. Casida}, + Journal = {Phys. Rev. B}, + Pages = {4694}, + Volume = {59}, + Year = {1999}} -% @article{CasSal-JCP-00, -author = {M. E. Casida and D. R. Salahub}, -journal = {J. Chem. Phys.}, -volume = {113}, -pages = {8918}, -year = {2000} -} + Author = {M. E. Casida and D. R. Salahub}, + Journal = {J. Chem. Phys.}, + Pages = {8918}, + Volume = {113}, + Year = {2000}} -% Geminal wave function, Stochastic Reconfiguration optimization @article{CasSor-JCP-03, -author = {M. Casula and S. Sorella}, -year = {2003}, -journal = {J. Chem. Phys.}, -volume = {119}, -pages = {6500}, -} + Author = {M. Casula and S. Sorella}, + Journal = {J. Chem. Phys.}, + Pages = {6500}, + Volume = {119}, + Year = {2003}} -% @article{CatPicSamVan-PRB-96, -author = "{F. Catara, G. Piccitto, M. Sambataro, and N. Van Giai}", -journal = {Phys. Rev. B}, -volume = {54}, -pages = {17536}, -year = {1996} -} + Author = {{F. Catara, G. Piccitto, M. Sambataro, and N. Van Giai}}, + Journal = {Phys. Rev. B}, + Pages = {17536}, + Volume = {54}, + Year = {1996}} -% VB+DFT @article{CemSonMoGao-JCTC-09, - author = {A. Cembram and L. Song and Y. Mo and J. Gao}, - journal = {J. Chem. Theory Comput.}, - volume = {5}, - pages = {2702}, - year = {2009} -} + Author = {A. Cembram and L. Song and Y. Mo and J. Gao}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2702}, + Volume = {5}, + Year = {2009}} + @article{CepAld-PRL-80, - author = {D. M. Ceperley and B. J. Alder}, - journal = {Phys. Rev. Lett.}, - volume = {45}, - pages = {566}, - year = {1980} -} + Author = {D. M. Ceperley and B. J. Alder}, + Journal = {Phys. Rev. Lett.}, + Pages = {566}, + Volume = {45}, + Year = {1980}} -% QMC calculation of excited states @article{CepBer-JCP-88, -author = {D. M. Ceperley and B. Bernu}, -journal = {J. Chem. Phys.}, -volume = {89}, -pages = {6316}, -year = {1988}, -} + Author = {D. M. Ceperley and B. Bernu}, + Journal = {J. Chem. Phys.}, + Pages = {6316}, + Volume = {89}, + Year = {1988}} -% first VMC calculation for fermions @article{CepCheKal-PRB-77, - author = {D. Ceperley and G. V. Chester and M. H. Kalos}, - title = "{Monte Carlo simulation of a many-fermion study}", - journal = {Phys. Rev. B}, - pages = {3081}, - year = {1977}, - volume = {{16}} -} + Author = {D. Ceperley and G. V. Chester and M. H. Kalos}, + Journal = {Phys. Rev. B}, + Pages = {3081}, + Title = {{Monte Carlo simulation of a many-fermion study}}, + Volume = {{16}}, + Year = {1977}} -% V(DMC) = V(VMC) + p E(VMC) @article{Cep-JSP-86, - author = {D. M. Ceperley}, - journal = {J. Stat. Phys.}, - volume = {43}, - pages = {815}, - year = {1986} -} + Author = {D. M. Ceperley}, + Journal = {J. Stat. Phys.}, + Pages = {815}, + Volume = {43}, + Year = {1986}} -% fermion nodes @article{Cep-JSP-91, - author = {D. M. Ceperley}, - title = "{Fermion nodes}", - journal = {J. Stat. Phys.}, - volume = {63}, - pages = {1237}, - year = {1991} -} + Author = {D. M. Ceperley}, + Journal = {J. Stat. Phys.}, + Pages = {1237}, + Title = {{Fermion nodes}}, + Volume = {63}, + Year = {1991}} @incollection{CepKal-INC-79, - author = {D. M. Ceperley and M. H. Kalos}, - title = {Quantum Many-Body Problem}, - booktitle = {Monte Carlo Methods in Statistical Physics}, - publisher = {Springer}, - address = {Berlin}, - editor = {K. Binder}, - pages = {145-194}, - year = {1979} - } + Address = {Berlin}, + Author = {D. M. Ceperley and M. H. Kalos}, + Booktitle = {Monte Carlo Methods in Statistical Physics}, + Editor = {K. Binder}, + Pages = {145-194}, + Publisher = {Springer}, + Title = {Quantum Many-Body Problem}, + Year = {1979}} -% X3LYP fails for stacking @article{CerHob-PCCP-05, - author = {J. {\v C}ern{\' y} and P. Hobza}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {7}, - pages = {1624}, - year = {2005} -} + Author = {J. {\v C}ern{\'y} and P. Hobza}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1624}, + Volume = {7}, + Year = {2005}} @phdthesis{Cer-THESIS-12, - author = {O. \v{C}ert\'ik}, - title = {Physics in Screening Environments}, - school = {University of Nevada, Reno}, - year = {2012} -} + Author = {O. \v{C}ert\'ik}, + School = {University of Nevada, Reno}, + Title = {Physics in Screening Environments}, + Year = {2012}} -% electron-density from HSF identity @article{ChaCio-JCP-94, - author = {M. Challacombe and J. Cioslowski}, - title = {}, - journal = {J. Chem. Phys.}, - volume = {100}, - pages = {464}, - year = {1994} -} + Author = {M. Challacombe and J. Cioslowski}, + Journal = {J. Chem. Phys.}, + Pages = {464}, + Volume = {100}, + Year = {1994}} @article{ChaGoeRad-JCC-16, -author = {B. Chan and L. Goerigk and L. Radom}, -journal = {J. Comput. Chem.}, -volume = {37}, -pages = {183}, -year = {2016} -} -% + Author = {B. Chan and L. Goerigk and L. Radom}, + Journal = {J. Comput. Chem.}, + Pages = {183}, + Volume = {37}, + Year = {2016}} + @article{ChaGor-JCP-09, - author = {jeng-Da Chai and Martin Head-Gordon}, - title = {Long-range corrected double-hybrid density functinals}, - year = {2009}, - journal = {J. Chem. Phys.}, - volume = {131}, - pages = {174105}, -} + Author = {jeng-Da Chai and Martin Head-Gordon}, + Journal = {J. Chem. Phys.}, + Pages = {174105}, + Title = {Long-range corrected double-hybrid density functinals}, + Volume = {131}, + Year = {2009}} -% a version of super-CI @article{ChaGre-JCP-72, - author = {T. C. Chang and F. Grein }, - journal = {J. Chem. Phys.}, - volume = {57}, - pages = {5270}, - year = {1972} -} + Author = {T. C. Chang and F. Grein}, + Journal = {J. Chem. Phys.}, + Pages = {5270}, + Volume = {57}, + Year = {1972}} -%Davidson's atomic calculation @article{ChaGwaDavParFro-PRA-93, - author = {S. J. Chakravorty and S. R. Gwaltney and E. R. Davidson and F. A. Parpia and C. Froese Fischer}, - title = {Ground-state correlation energies for atomic ions with 3 to 18 electrons}, - journal = {Phys. Rev. A}, - pages = {3649}, - year = {1993}, - volume = {{47}} -} + Author = {S. J. Chakravorty and S. R. Gwaltney and E. R. Davidson and F. A. Parpia and C. Froese Fischer}, + Journal = {Phys. Rev. A}, + Pages = {3649}, + Title = {Ground-state correlation energies for atomic ions with 3 to 18 electrons}, + Volume = {{47}}, + Year = {1993}} -%Improved LO bound @article{ChaHan-PRA-99, - author = {G. Kin-Lic Chan and N. C. Handy}, - title = {Optimized Lieb-Oxford bound for the exchange-correlation energy}, - journal = {Phys. Rev. A}, - pages = {3075}, - year = {1999}, - volume = {{59}} -} + Author = {G. Kin-Lic Chan and N. C. Handy}, + Journal = {Phys. Rev. A}, + Pages = {3075}, + Title = {Optimized Lieb-Oxford bound for the exchange-correlation energy}, + Volume = {{59}}, + Year = {1999}} -% wB97 and wB97X @article{ChaHea-JCP-08, - author = {J.-D. Chai and M. Head-Gordon}, - journal = {J. Chem. Phys.}, - volume = {128}, - pages = {084106}, - year = {2008} -} + Author = {J.-D. Chai and M. Head-Gordon}, + Journal = {J. Chem. Phys.}, + Pages = {084106}, + Volume = {128}, + Year = {2008}} @article{ChaHea-JCP-09, - author = {J. Chai and M. Head-Gordon}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {174105}, - year = {2009}, - volume = {131} -} + Author = {J. Chai and M. Head-Gordon}, + Journal = {J. Chem. Phys.}, + Pages = {174105}, + Volume = {131}, + Year = {2009}} -% @article{ChaHea-PCCP-08, - author = {Jeng-Da Chai and Martin Head-Gordon}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {10}, - pages = {6615}, - year = {2008} -} + Author = {Jeng-Da Chai and Martin Head-Gordon}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {6615}, + Volume = {10}, + Year = {2008}} -% RSH+MP2 on conjugated oligomers @article{ChaJacAdaStoLei-JCP-10, -author = {Sylvain Chabbal and Denis Jacquemin and Carlo Adamo and Hermann Stoll and Thierry Leininger}, -journal = {J. Chem. Phys.}, -volume = {133}, -pages = {151104}, -year = {2010} -} + Author = {Sylvain Chabbal and Denis Jacquemin and Carlo Adamo and Hermann Stoll and Thierry Leininger}, + Journal = {J. Chem. Phys.}, + Pages = {151104}, + Volume = {133}, + Year = {2010}} -% DFT with fractional occupation numbers @article{Cha-JCP-12, - author = {J.-D. Chai}, - title = {Density functional theory with fractional orbital occupations}, - journal = {J. Chem. Phys.}, - pages = {154104}, - year = {2012}, - volume = {136} -} + Author = {J.-D. Chai}, + Journal = {J. Chem. Phys.}, + Pages = {154104}, + Title = {Density functional theory with fractional orbital occupations}, + Volume = {136}, + Year = {2012}} + @article{Cha-JCP-99, -Author = {G. K.-L. Chan}, -Journal = {J. Chem. Phys.}, -Volume = {110}, -Pages = {4710}, -Year = {1999} -} + Author = {G. K.-L. Chan}, + Journal = {J. Chem. Phys.}, + Pages = {4710}, + Volume = {110}, + Year = {1999}} -% PBE0-2 @article{ChaMao-CPL-12, - author = {Jeng-Da Chai and Shan-Ping Mao}, - journal = {Chem. Phys. Lett.}, - volume = {538}, - pages = {121}, - year = {2012}, -} + Author = {Jeng-Da Chai and Shan-Ping Mao}, + Journal = {Chem. Phys. Lett.}, + Pages = {121}, + Volume = {538}, + Year = {2012}} -% Champ @misc{Cha-PROG-XX, -note={CHAMP, a quantum Monte Carlo program written by C. J. Umrigar, C. Filippi and J. Toulouse, \url{http://pages.physics.cornell.edu/~cyrus/champ.html}} -} -% analytical gradient in RSH+MP2 + Note = {CHAMP, a quantum Monte Carlo program written by C. J. Umrigar, C. Filippi and J. Toulouse, \url{http://pages.physics.cornell.edu/~cyrus/champ.html}}} + @article{ChaStoWerLei-MP-10, - author = {Sylvain Chabbal and Hermann Stoll and Hans-Joachim Werner and Thierry Leininger}, - journal = {Mol. Phys.}, - volume = {108}, - pages = {3373}, - year = {2010} -} + Author = {Sylvain Chabbal and Hermann Stoll and Hans-Joachim Werner and Thierry Leininger}, + Journal = {Mol. Phys.}, + Pages = {3373}, + Volume = {108}, + Year = {2010}} @article{CheMusAngRei-CPL-12, - author = {E. Chermak and B. Mussard and J. G. \'Angy\'an and P. Reinhardt}, - journal = {Chem. Phys. Lett.}, - volume = {550}, - pages = {162}, - year = {2012} -} + Author = {E. Chermak and B. Mussard and J. G. \'Angy\'an and P. Reinhardt}, + Journal = {Chem. Phys. Lett.}, + Pages = {162}, + Volume = {550}, + Year = {2012}} -% VBPT2 @article{ChenWu-JPCA-09, - author = {Z. Chen and J. Song and S. Shaik and P. C. Hiberty and W. Wu}, - title = {}, - journal = {J. Phys. Chem. A}, - pages = {11560}, - year = {2009}, - volume = {113} -} + Author = {Z. Chen and J. Song and S. Shaik and P. C. Hiberty and W. Wu}, + Journal = {J. Phys. Chem. A}, + Pages = {11560}, + Volume = {113}, + Year = {2009}} -% basis extrapolation for double hybrids @article{ChuChe-JCC-11, - author = {Y.-Y. Chuang and S.-M. Chen}, - journal = {J. Comput. Chem.}, - volume = {32}, - pages = {1671}, - year = {2011} -} + Author = {Y.-Y. Chuang and S.-M. Chen}, + Journal = {J. Comput. Chem.}, + Pages = {1671}, + Volume = {32}, + Year = {2011}} -% C6 by TDDFT SIC-OEP @article{ChuDal-JCP-04, - author = {X. Chu and A. Dalgarno}, - journal = {J. Chem. Phys.}, - volume = {121}, - pages = {4083}, - year = {2004} -} + Author = {X. Chu and A. Dalgarno}, + Journal = {J. Chem. Phys.}, + Pages = {4083}, + Volume = {121}, + Year = {2004}} -% fast integrals for intracules and extracules @article{CioLiu-JCP-96a, -author = {J. Cioslowski and G. Liu}, -journal = {J. Chem. Phys.}, -volume = {105}, -pages = {4151}, -year = {1996}, -} + Author = {J. Cioslowski and G. Liu}, + Journal = {J. Chem. Phys.}, + Pages = {4151}, + Volume = {105}, + Year = {1996}} -% topology of intracules and extracules in HF @article{CioLiu-JCP-96b, -author = {J. Cioslowski and G. Liu}, -journal = {J. Chem. Phys.}, -volume = {105}, -pages = {8187}, -year = {1996}, -} + Author = {J. Cioslowski and G. Liu}, + Journal = {J. Chem. Phys.}, + Pages = {8187}, + Volume = {105}, + Year = {1996}} -% Atomic intracules in MP2 energy-derivative formalism @article{CioLiu-JCP-98, -author = {J. Cioslowski and G. Liu}, -journal = {J. Chem. Phys.}, -volume = {109}, -pages = {8225}, -year = {1998}, -} + Author = {J. Cioslowski and G. Liu}, + Journal = {J. Chem. Phys.}, + Pages = {8225}, + Volume = {109}, + Year = {1998}} -% correlation cage of intracules in MP2 energy-derivative formalism @article{CioLiu-JCP-99, -author = {J. Cioslowski and G. Liu}, -journal = {J. Chem. Phys.}, -volume = {110}, -pages = {1882}, -year = {1999}, -} + Author = {J. Cioslowski and G. Liu}, + Journal = {J. Chem. Phys.}, + Pages = {1882}, + Volume = {110}, + Year = {1999}} -% HSF-type identities for intracules @article{CioSteTanUmr-JCP-95, -author = {Jerzy Cioslowski and Boris B. Stefanov and Agnes Tan and C. J. Umrigar}, -journal = {J. Chem. Phys.}, -volume = {103}, -pages = {6093}, -year = {1995}, -} + Author = {Jerzy Cioslowski and Boris B. Stefanov and Agnes Tan and C. J. Umrigar}, + Journal = {J. Chem. Phys.}, + Pages = {6093}, + Volume = {103}, + Year = {1995}} -% HF stability conditions @article{CizPal-JCP-67, - author = {J. {\v C}i{\v z}ek and J. Paldus}, - journal = {J. Chem. Phys.}, - volume = {47}, - pages = {3976}, - year = {1967} -} + Author = {J. {\v C}i{\v z}ek and J. Paldus}, + Journal = {J. Chem. Phys.}, + Pages = {3976}, + Volume = {47}, + Year = {1967}} -% HF stability conditions III @article{CizPal-JCP-70, - author = {J. {\v C}i{\v z}ek and J. Paldus}, - journal = {J. Chem. Phys.}, - volume = {53}, - pages = {821}, - year = {1970} -} + Author = {J. {\v C}i{\v z}ek and J. Paldus}, + Journal = {J. Chem. Phys.}, + Pages = {821}, + Volume = {53}, + Year = {1970}} -% HF stability conditions V @article{CizPal-PRA-71, - author = {J. {\v C}i{\v z}ek and J. Paldus}, - journal = {Phys. Rev. A}, - volume = {3}, - pages = {525}, - year = {1971} -} + Author = {J. {\v C}i{\v z}ek and J. Paldus}, + Journal = {Phys. Rev. A}, + Pages = {525}, + Volume = {3}, + Year = {1971}} -%FHNC method @incollection{Cla-INC-79, - author = {J.W. Clark}, - title = {Variational Theory of Nuclear Matter}, - booktitle = {Progress in Nuclear and Particle Physics Vol. 2}, - publisher = {Pergamon}, - address = {Oxford}, - editor = {D. H. Wilkinson}, - pages = {89}, - year = {1979} -} + Address = {Oxford}, + Author = {J.W. Clark}, + Booktitle = {Progress in Nuclear and Particle Physics Vol. 2}, + Editor = {D. H. Wilkinson}, + Pages = {89}, + Publisher = {Pergamon}, + Title = {Variational Theory of Nuclear Matter}, + Year = {1979}} @article{ClaMorMcmKimScu-JCP-11, -author = {B. K. Clark and M. A. Morales and J. McMinis and J. Kim and G. E. Scuseria}, -title = "{Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm}", -journal = {J. Chem. Phys.}, -volume = {135}, -pages = {244105}, -year = {2011} -} + Author = {B. K. Clark and M. A. Morales and J. McMinis and J. Kim and G. E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {244105}, + Title = {{Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm}}, + Volume = {135}, + Year = {2011}} -% Clementi-Roetti Sater basis sets @article{CleRoe-ADNDT-74, - author = {E. Clementi and C. Roetti}, - title = {}, - journal = {At. Data Nucl. Data Tables}, - pages = {177}, - year = {1974}, - volume = {14} -} + Author = {E. Clementi and C. Roetti}, + Journal = {At. Data Nucl. Data Tables}, + Pages = {177}, + Volume = {14}, + Year = {1974}} -%Clementi's atomic calculation @article{CleVei-JCP-66, - author = {E. Clementi and A. Veillard}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {3050}, - year = {1966}, - volume = {{44}} -} + Author = {E. Clementi and A. Veillard}, + Journal = {J. Chem. Phys.}, + Pages = {3050}, + Volume = {{44}}, + Year = {1966}} -@article{CocAssLupTou-JCP-17, - author = {E. Coccia and R. Assaraf and E. Luppi and J. Toulouse}, - title = {Ab initio lifetime correction to scattering states for time-dependent electronic-structure calculations with incomplete basis sets}, - journal = {J. Chem. Phys.}, - volume = {147}, - pages = {014106}, - year = {2017}, - doi = {10.1063/1.4991563} -} - -% @article{CocCheBarSorGui-JCTC-12, - author = {E. Coccia and O. Chernomor and M. Barborini and S. Sorella and L. Guidoni}, - title = {Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne}, - journal = {J. Chem. Theory Comput.}, - volume = {8}, - pages = {1952}, - year = {2012} -} + Author = {E. Coccia and O. Chernomor and M. Barborini and S. Sorella and L. Guidoni}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1952}, + Title = {Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne}, + Volume = {8}, + Year = {2012}} -% @article{CocDra-PRB-15, - author = {C. Cocchi and C. Draxl}, - journal = {Phys. Rev. B}, - volume = {92}, - pages = {205126}, - year = {2015} -} + Author = {C. Cocchi and C. Draxl}, + Journal = {Phys. Rev. B}, + Pages = {205126}, + Volume = {92}, + Year = {2015}} @article{CocMusLabCaiTaiTouLup-IJQC-16, - author = {E. Coccia and B. Mussard and M. Labeye and J. Caillat and R. Ta\"{\i}eb and J. Toulouse and E. Luppi}, - title = {Gaussian continuum basis functions for calculating high-harmonic generation spectra}, - journal = {Int. J. Quantum Chem.}, - volume = {116}, - pages = {1120-1131}, - year = {2016}, - doi = {10.1002/qua.25146} -} + Author = {E. Coccia and B. Mussard and M. Labeye and J. Caillat and R. Ta\"{\i}eb and J. Toulouse and E. Luppi}, + Doi = {10.1002/qua.25146}, + Journal = {Int. J. Quantum Chem.}, + Pages = {1120-1131}, + Title = {Gaussian continuum basis functions for calculating high-harmonic generation spectra}, + Volume = {116}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1002/qua.25146}} -% @article{CohMorYan-CR-12, -author = {A. J. Cohen and P. Mori-S\'anchez and W. Yang}, -title = {Challenges for Density Functional Theory}, -journal = {Chem. Rev.}, -volume = {112}, -pages = {289}, -year = {2012} -} + Author = {A. J. Cohen and P. Mori-S\'anchez and W. Yang}, + Journal = {Chem. Rev.}, + Pages = {289}, + Title = {Challenges for Density Functional Theory}, + Volume = {112}, + Year = {2012}} @article{CohMorYan-JCP-07b, -author = {Aron J. Cohen and Paula Mori-S\'anchez and Weitao Yang}, -journal = {J. Chem. Phys.}, -volume = {127}, -pages = {034101}, -year = {2007} -} + Author = {Aron J. Cohen and Paula Mori-S\'anchez and Weitao Yang}, + Journal = {J. Chem. Phys.}, + Pages = {034101}, + Volume = {127}, + Year = {2007}} @article{CohMorYan-JCP-07, -author = {Aron J. Cohen and Paula Mori-S\'anchez and Weitao Yang}, -journal = {J. Chem. Phys.}, -volume = {126}, -pages = {191109}, -year = {2007} -} + Author = {Aron J. Cohen and Paula Mori-S\'anchez and Weitao Yang}, + Journal = {J. Chem. Phys.}, + Pages = {191109}, + Volume = {126}, + Year = {2007}} @article{CohMorYan-JCP-08, -author = {Aron J. Cohen and Paula Mori-S\'anchez and Weitao Yang}, -journal = {J. Chem. Phys.}, -volume = {129}, -pages = {121104}, -year = {2008} -} + Author = {Aron J. Cohen and Paula Mori-S\'anchez and Weitao Yang}, + Journal = {J. Chem. Phys.}, + Pages = {121104}, + Volume = {129}, + Year = {2008}} @article{CohMorYan-JCTC-09, - author = {A. J. Cohen and P. Mori-S\'anchez and W. Yang}, - journal = {J. Chem. Theory Comput.}, - volume = {5}, - pages = {786}, - year = {2009} -} + Author = {A. J. Cohen and P. Mori-S\'anchez and W. Yang}, + Journal = {J. Chem. Theory Comput.}, + Pages = {786}, + Volume = {5}, + Year = {2009}} -% @article{CohMorYan-PRB-08, - author = {Aron J. Cohen and Paula Mori-S\'anchez and Weitao Yang}, - journal = {Phys. Rev. B}, - volume = {77}, - pages = {115123}, - year = {2008} -} + Author = {Aron J. Cohen and Paula Mori-S\'anchez and Weitao Yang}, + Journal = {Phys. Rev. B}, + Pages = {115123}, + Volume = {77}, + Year = {2008}} -# @article{CohMorYan-SCI-08, - author = {A. J. Cohen and P. Mori-S\'anchez and W. Yang}, - journal = {Science}, - volume = {321}, - pages = {792}, - year = {2008} -} + Author = {A. J. Cohen and P. Mori-S\'anchez and W. Yang}, + Journal = {Science}, + Pages = {792}, + Volume = {321}, + Year = {2008}} @misc{Col-ARX-06, - author = {F. Colonna}, - note = {\url{http://arxiv.org/abs/cs/0601035v1}} -} + Author = {F. Colonna}, + Note = {\url{http://arxiv.org/abs/cs/0601035v1}}} -% intracule @article{Col-IJQC-67, - author = {A. J. Coleman}, - journal = {Int. J. Quantum. Chem.}, - volume = {1}, - pages = {457}, - year = {1967} -} + Author = {A. J. Coleman}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {457}, + Volume = {1}, + Year = {1967}} @article{ColJolPoiAngJan-CPC-94, - author = {F. Colonna and L.-H. Jolly and R. A. Poirier and J. G. \'Angy\'an and G. Jansen}, - journal = {Comp. Phys. Comm.}, - volume = {81}, - pages = {293}, - year = {1994} -} + Author = {F. Colonna and L.-H. Jolly and R. A. Poirier and J. G. \'Angy\'an and G. Jansen}, + Journal = {Comp. Phys. Comm.}, + Pages = {293}, + Volume = {81}, + Year = {1994}} -%Exchange-correlation energy densities @article{ColMaySav-JJJ-XX, - author = {F. Colonna and D. Maynau and A. Savin}, - title = {}, - journal = {???}, - pages = {}, - year = {}, - volume = {{}} -} + Author = {F. Colonna and D. Maynau and A. Savin}, + Journal = {???}, + Volume = {{}}} -% epsilons correlation for coulomb interaction @article{ColMaySav-PRA-03, -author = {F. Colonna and D. Maynau and A. Savin}, -title = {Correlation energy per particle from the coupling-constant integration}, -publisher = {APS}, -year = {2003}, -journal = {Phys. Rev. A}, -volume = {68}, -number = {1}, -pages = {012505}, -} + Author = {F. Colonna and D. Maynau and A. Savin}, + Journal = {Phys. Rev. A}, + Number = {1}, + Pages = {012505}, + Publisher = {APS}, + Title = {Correlation energy per particle from the coupling-constant integration}, + Volume = {68}, + Year = {2003}} @article{ColSal-JCP-83, -author = {Renato Colle and Oriano Salvetti}, -title = {A general method for approximating the electronic correlation energy in molecules and solids}, -year = {1983}, -journal = {J. Chem. Phys.}, -volume = {79}, -pages = {1404} -} + Author = {Renato Colle and Oriano Salvetti}, + Journal = {J. Chem. Phys.}, + Pages = {1404}, + Title = {A general method for approximating the electronic correlation energy in molecules and solids}, + Volume = {79}, + Year = {1983}} @article{ColSal-JCP-90, -author = {Renato Colle and Oriano Salvetti}, -title = {}, -journal = {J. Chem. Phys.}, -volume = {93}, -year = {1990}, -page = {534} -} + Author = {Renato Colle and Oriano Salvetti}, + Journal = {J. Chem. Phys.}, + Page = {534}, + Volume = {93}, + Year = {1990}} -% @article{ColSal-TCA-75, - author = {R. Colle and O. Salvetti}, - title = {}, - journal = {Theor. Chim. Acta}, - pages = {329}, - year = {1975}, - volume = {37} -} + Author = {R. Colle and O. Salvetti}, + Journal = {Theor. Chim. Acta}, + Pages = {329}, + Volume = {37}, + Year = {1975}} -% @article{ColSal-TCA-79, - author = {R. Colle and O. Salvetti}, - title = {}, - journal = {Theor. Chim. Acta}, - pages = {55}, - year = {1979}, - volume = {53} -} + Author = {R. Colle and O. Salvetti}, + Journal = {Theor. Chim. Acta}, + Pages = {55}, + Volume = {53}, + Year = {1979}} -%Accurate calculations with lambda @article{ColSav-JCP-99, - author = {F. Colonna and A. Savin}, - title = {Correlation energies for some two- and four-electron systems along thhe adiabatic connection in density functional theory}, - journal = {J. Chem. Phys.}, - pages = {2828}, - year = {1999}, - volume = {{110}} -} + Author = {F. Colonna and A. Savin}, + Journal = {J. Chem. Phys.}, + Pages = {2828}, + Title = {Correlation energies for some two- and four-electron systems along thhe adiabatic connection in density functional theory}, + Volume = {{110}}, + Year = {1999}} -% @book{ColYuk-BOOK-00, - author = {A. J. Coleman and V. I. Yukalov}, - title = {Reduced Density Matrices: Coulson’s Challenge}, - publisher = {Springer-Verlag}, - address = {New York}, - year = {2000} -} + Address = {New York}, + Author = {A. J. Coleman and V. I. Yukalov}, + Publisher = {Springer-Verlag}, + Title = {Reduced Density Matrices: Coulson's Challenge}, + Year = {2000}} @article{Con-JCP-64, - author = {H. Conroy}, - title = "{Molecular Schr\"odinger equation. II. Monte Carlo evaluation of integrals}", - journal = {J. Chem. Phys.}, - pages = {1331}, - year = {1964}, - volume = {{41}} -} + Author = {H. Conroy}, + Journal = {J. Chem. Phys.}, + Pages = {1331}, + Title = {{Molecular Schr\"odinger equation. II. Monte Carlo evaluation of integrals}}, + Volume = {{41}}, + Year = {1964}} -% SCVB @article{CooGerRai-CR-91, -author = {D. L. Cooper and J. Gerratt and M. Raimondi}, -journal = {Chem. Rev.}, -volume = {91}, -pages = {929}, -year = {1991} -} + Author = {D. L. Cooper and J. Gerratt and M. Raimondi}, + Journal = {Chem. Rev.}, + Pages = {929}, + Volume = {91}, + Year = {1991}} -% Valence bond @book{Coo-INC-02, - title = {Valence Bond Theory}, - editor = {D. L. Cooper}, - publisher = {Elsevier}, - year = {2002} -} + Editor = {D. L. Cooper}, + Publisher = {Elsevier}, + Title = {Valence Bond Theory}, + Year = {2002}} -% intracules in CI for molecules @article{CooPou-TCA-77, - author = {I. L. Cooper and C. N. M. Pounder}, - title = {}, - journal = {Theoret. Chim. Acta}, - volume = {47}, - pages = {51}, - year = {1978} -} + Author = {I. L. Cooper and C. N. M. Pounder}, + Journal = {Theoret. Chim. Acta}, + Pages = {51}, + Volume = {47}, + Year = {1978}} -% Fourier-transformable parametrization of fxc @article{CorDelOniPal-PRB-98, - author = {Massimiliano Corradini and Rodolfo Del Sole and Giovanni Onida and and Maurizia Palummo}, - title = {}, - journal = {Phys. Rev. B}, - pages = {14569}, - year = {1998}, - volume = {{57}} -} + Author = {Massimiliano Corradini and Rodolfo Del Sole and Giovanni Onida and and Maurizia Palummo}, + Journal = {Phys. Rev. B}, + Pages = {14569}, + Volume = {{57}}, + Year = {1998}} -% @article{CorFraTeaFro-MP-13, -author = {Y. Cornaton and O. Franck and A. M. Teale and E. Fromager}, -title = {Analysis of double-hybrid density functionals along the adiabatic connection}, -journal = {Mol. Phys.}, -volume = {111}, -pages = {1275}, -year = {2013} -} + Author = {Y. Cornaton and O. Franck and A. M. Teale and E. Fromager}, + Journal = {Mol. Phys.}, + Pages = {1275}, + Title = {Analysis of double-hybrid density functionals along the adiabatic connection}, + Volume = {111}, + Year = {2013}} -% CAM double hybrids @misc{CorFro-ARX-13, - author = {Yann Cornaton and Emmanuel Fromager}, -note={\url{http://fr.arxiv.org/abs/1312.0409}} -} + Author = {Yann Cornaton and Emmanuel Fromager}, + Note = {\url{http://fr.arxiv.org/abs/1312.0409}}} @article{CorFro-IJQC-14, - author = {Y. Cornaton and E. Fromager}, - journal = {Int. J. Quantum Chem.}, - volume = {114}, - pages = {1199}, - year = {2014} -} + Author = {Y. Cornaton and E. Fromager}, + Journal = {Int. J. Quantum Chem.}, + Pages = {1199}, + Volume = {114}, + Year = {2014}} -% TDDFT and QMC on oxirane @article{CorJouIpaCasFilVel-JCP-07, -author = {F. Cordova and L. Joubert Doriol and A. Ipatov and M. E. Casida and C. Filippi and A. Vela}, -journal = {J. Chem. Phys.}, -volume = {127}, -pages = {164111}, -year = {2007} -} + Author = {F. Cordova and L. Joubert Doriol and A. Ipatov and M. E. Casida and C. Filippi and A. Vela}, + Journal = {J. Chem. Phys.}, + Pages = {164111}, + Volume = {127}, + Year = {2007}} + @article{CorStoJenFro-PRA-13, - author = {Y. Cornaton and A. Stoyanova and H. J. Aa. Jensen and E. Fromager}, - journal = {Phys. Rev. A}, - volume = {88}, - pages = {022516}, - year = {2013} -} + Author = {Y. Cornaton and A. Stoyanova and H. J. Aa. Jensen and E. Fromager}, + Journal = {Phys. Rev. A}, + Pages = {022516}, + Volume = {88}, + Year = {2013}} -% first calculation of intracules for ground-state of He @article{CouNei-PPSL-61, - author = {C. A. Coulson and A. H. Neilson}, - title = {}, - journal = {Proc. Phys. Soc. London}, - volume = {78}, - pages = {831}, - year = {1961} -} + Author = {C. A. Coulson and A. H. Neilson}, + Journal = {Proc. Phys. Soc. London}, + Pages = {831}, + Volume = {78}, + Year = {1961}} -% @article{Cre-MP-01, - author = {D. Cremer}, - title = {Density functional theory: coverage of dynamic and non-dynamic electron correlation effects}, - journal = {Mol. Phys.}, - volume = {99}, - pages = {1899}, - year = {2001} -} + Author = {D. Cremer}, + Journal = {Mol. Phys.}, + Pages = {1899}, + Title = {Density functional theory: coverage of dynamic and non-dynamic electron correlation effects}, + Volume = {99}, + Year = {2001}} @article{Cre-WIRES-11, -author = {D. Cremer}, -title = {M{\o}ller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms}, -journal = {WIREs Comput. Mol. Sci.}, -volume = {1}, -pages= {509}, -year = {2011}, -note = {doi: 10.1002/wcms.58} -} + Author = {D. Cremer}, + Journal = {WIREs Comput. Mol. Sci.}, + Note = {doi: 10.1002/wcms.58}, + Pages = {509}, + Title = {M{\o}ller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms}, + Volume = {1}, + Year = {2011}} -% exchange and correlation energy density from virial theorem @article{CruLamBur-JPCA-98, - author = {Federico G. Cruz and Kin-Chung Lam and Kieron Burke}, - journal = {J. Phys. Chem. A}, - pages = {4911}, - year = {1998}, - volume = {102} -} + Author = {Federico G. Cruz and Kin-Chung Lam and Kieron Burke}, + Journal = {J. Phys. Chem. A}, + Pages = {4911}, + Volume = {102}, + Year = {1998}} @misc{Crystalweb-PROG-XX, -title={CRYSTAL, a general-purpose program for the study of crystalline solids}, -note= {\url{http://www.crystal.unito.it}} -} + Note = {\url{http://www.crystal.unito.it}}, + Title = {CRYSTAL, a general-purpose program for the study of crystalline solids}} + +@incollection{CsaTayYar-INC-71, + Author = {GY. Csanak and H.S. Taylor and Robert Yaris}, + Doi = {10.1016/S0065-2199(08)60363-2}, + Editor = {D.R. Bates and Immanuel Esterman}, + Issn = {0065-2199}, + Pages = {287}, + Publisher = {Academic Press}, + Series = {Adv. At. Mol. Phys.}, + Title = {Green's Function Technique in Atomic and Molecular Physics}, + Volume = {7}, + Year = {1971}, + Bdsk-Url-1 = {https://doi.org/10.1016/S0065-2199(08)60363-2}} -@incollection{CsaTayYar-INC-71, -title = "Green's Function Technique in Atomic and Molecular Physics", -editor = "D.R. Bates and Immanuel Esterman", -booktitle = "", -publisher = "Academic Press", -year = "1971", -volume = "7", -pages = "287", -series = "Adv. At. Mol. Phys.", -issn = "0065-2199", -doi = "10.1016/S0065-2199(08)60363-2", -author = "GY. Csanak and H.S. Taylor and Robert Yaris" -} - @article{CuiBulJimHenScu-JCP-13, -author = {Yao Cui and Ireneusz W. Bulik and Carlos A. Jim\'enez-Hoyos and Thomas M. Henderson and Gustavo E. Scuseria}, -journal = {J. Chem. Phys.}, -volume = {139}, -pages = {154107}, -year = {2013} -} + Author = {Yao Cui and Ireneusz W. Bulik and Carlos A. Jim\'enez-Hoyos and Thomas M. Henderson and Gustavo E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {154107}, + Volume = {139}, + Year = {2013}} -% range-separated TDDFT for singlet->triplet @article{CuiYan-MP-10, - author = {G. Cui and W. Yang}, - title = {}, - journal = {Mol. Phys.}, - volume = {108}, - pages = {2745}, - year = {2010} -} + Author = {G. Cui and W. Yang}, + Journal = {Mol. Phys.}, + Pages = {2745}, + Volume = {108}, + Year = {2010}} -% G2/97 @article{CurRagRedPop-JCP-97, - author = {L. A. Curtiss and K. Raghavachari and P. C. Redfern and J. A. Pople}, - journal = {J. Chem. Phys.}, - volume = {106}, - pages = {1063}, - year = {1997} -} + Author = {L. A. Curtiss and K. Raghavachari and P. C. Redfern and J. A. Pople}, + Journal = {J. Chem. Phys.}, + Pages = {1063}, + Volume = {106}, + Year = {1997}} -% G2 @article{CurRagTruPop-JCP-91, - author = {L. A. Curtiss and K. Raghavachari and G. W. Trucks and J. A. Pople}, - journal = {J. Chem. Phys.}, - volume = {94}, - pages = {7221}, - year = {1991} -} + Author = {L. A. Curtiss and K. Raghavachari and G. W. Trucks and J. A. Pople}, + Journal = {J. Chem. Phys.}, + Pages = {7221}, + Volume = {94}, + Year = {1991}} -@ARTICLE{DahLeeBar-IJQC-05, - author = "{N. E. Dahlen, R. van Leeuwen, and U. Von Barth}", - title = {Variational energy functionals of the Green function tested on molecules}, - journal = {Int. J. Quantum Chem.}, - year = {2005}, - volume = {101}, - pages = {512-519} -} +@article{DahLeeBar-IJQC-05, + Author = {N. E. Dahlen, R. {van Leeuwen}, and U. {von Barth}}, + Date-Modified = {2019-10-04 21:21:06 +0200}, + Journal = {Int. J. Quantum Chem.}, + Pages = {512-519}, + Title = {Variational energy functionals of the Green function tested on molecules}, + Volume = {101}, + Year = {2005}} -@ARTICLE{DahLeeBar-PRA-06, - author = "{N. E. Dahlen, R. van Leeuwen, and U. von Barth}", - journal = {Phys. Rev. A}, - year = {2006}, - volume = {73}, - pages = {012511} -} +@article{DahLeeBar-PRA-06, + Author = {N. E. Dahlen, R. {van Leeuwen}, and U. {von Barth}}, + Date-Modified = {2019-10-04 21:20:31 +0200}, + Journal = {Phys. Rev. A}, + Pages = {012511}, + Volume = {73}, + Year = {2006}} -% @article{DahLee-JCP-05, - author = "{N. E. Dahlen and R. van Leeuwen}", - journal = {J. Chem. Phys.}, - volume = {122}, - pages = {164102}, - year = {2005} -} + Author = {N. E. Dahlen and R. {van Leeuwen}}, + Date-Modified = {2019-10-04 21:20:10 +0200}, + Journal = {J. Chem. Phys.}, + Pages = {164102}, + Volume = {122}, + Year = {2005}} -% @article{DahLee-PRL-07, - author = "{N. E. Dahlen and R. van Leeuwen}", - journal = {Phys. Rev. Lett.}, - volume = {98}, - pages = {153004}, - year = {2007} -} + Author = {N. E. Dahlen and R. {van Leeuwen}}, + Date-Modified = {2019-10-04 21:20:17 +0200}, + Journal = {Phys. Rev. Lett.}, + Pages = {153004}, + Volume = {98}, + Year = {2007}} -% MCSCF with exp(S) exp(k) @article{Dal-CPL-79, - author = {E. Dalgaard}, - title = {}, - journal = {Chem. Phys. Lett.}, - volume = {65}, - pages = {559}, - year = {1979}, -} + Author = {E. Dalgaard}, + Journal = {Chem. Phys. Lett.}, + Pages = {559}, + Volume = {65}, + Year = {1979}} -% orbital oprimization with exp(k) @article{DalJor-JCP-78, - author = {E. Dalgaard and P. J{\o}rgensen}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {3833}, - year = {1978}, - volume = {{69}} -} + Author = {E. Dalgaard and P. J{\o}rgensen}, + Journal = {J. Chem. Phys.}, + Pages = {3833}, + Volume = {{69}}, + Year = {1978}} -% Dalton 1.2 @misc{Dal-PROG-01, -title={DALTON, a molecular electronic structure program, Release 1.2 (2001)}, -author={ -T. Helgaker and H. J. Aa. Jensen and P. Jorgensen and J. Olsen and K. Ruud and H. -Agren and A. A. Auer and K. L. Bak and V. Bakken and O. Christiansen and S. Coriani and P. Dahle and E. K. Dalskov and T. Enevoldsen and B. Fernandez and C. H\"{a}ttig and K. Hald and A. Halkier and H. Heiberg and H. Hettema and D. Jonsson and S. -Kirpekar and R. Kobayashi and H. Koch and K.V. Mikkelsen and P. Norman and M.J. -Packer and T. B. Pedersen and T. A. Ruden and A. Sanchez and T. Saue and S. P. A. Sauer and B. Schimmelpfennig and K. O. Sylvester-Hvid and P. R. Taylor and O. Vahtras -}, -} + Author = {T. Helgaker and H. J. Aa. Jensen and P. Jorgensen and J. Olsen and K. Ruud and H. Agren and A. A. Auer and K. L. Bak and V. Bakken and O. Christiansen and S. Coriani and P. Dahle and E. K. Dalskov and T. Enevoldsen and B. Fernandez and C. H\"{a}ttig and K. Hald and A. Halkier and H. Heiberg and H. Hettema and D. Jonsson and S. Kirpekar and R. Kobayashi and H. Koch and K.V. Mikkelsen and P. Norman and M.J. Packer and T. B. Pedersen and T. A. Ruden and A. Sanchez and T. Saue and S. P. A. Sauer and B. Schimmelpfennig and K. O. Sylvester-Hvid and P. R. Taylor and O. Vahtras}, + Title = {DALTON, a molecular electronic structure program, Release 1.2 (2001)}} -% Dalton2011 @misc{Dal-PROG-11, -title={DALTON, a molecular electronic structure program, Release DALTON2011 (2011), see http://daltonprogram.org}, -author={ -C. Angeli and K. L. Bak and V. Bakken and O. Christiansen and R. Cimiraglia and -S. Coriani and P. Dahle and E. K. Dalskov and T. Enevoldsen and B. Fernandez and -L. Ferrighi and L. Frediani and C. H\"{a}ttig and K. Hald and A. Halkier and -H. Heiberg and T. Helgaker and H. Hettema and B. Jansik and H. J. Aa. Jensen and -D. Jonsson and P. J\{\o}rgensen and S. Kirpekar and W. Klopper and S. Knecht and -R. Kobayashi and J. Kongsted and H. Koch and A. Ligabue and O. B. Lutn{\ae}s and -K. V. Mikkelsen and C. B. Nielsen and P. Norman and J. Olsen and A. Osted and -M. J. Packer and T. B. Pedersen and Z. Rinkevicius and E. Rudberg and T. A. Ruden and -K. Ruud and P. Salek and C. C. M. Samson and A. Sanchez de Meras and T. Saue and -S. P. A. Sauer and B. Schimmelpfennig and A. H. Steindal and K. O. Sylvester-Hvid and -P. R. Taylor and O. Vahtras and D. J. Wilson and H.{\AA}gren -}, -} + Author = {C. Angeli and K. L. Bak and V. Bakken and O. Christiansen and R. Cimiraglia and S. Coriani and P. Dahle and E. K. Dalskov and T. Enevoldsen and B. Fernandez and L. Ferrighi and L. Frediani and C. H\"{a}ttig and K. Hald and A. Halkier and H. Heiberg and T. Helgaker and H. Hettema and B. Jansik and H. J. Aa. Jensen and D. Jonsson and P. J\{\o}rgensen and S. Kirpekar and W. Klopper and S. Knecht and R. Kobayashi and J. Kongsted and H. Koch and A. Ligabue and O. B. Lutn{\ae}s and K. V. Mikkelsen and C. B. Nielsen and P. Norman and J. Olsen and A. Osted and M. J. Packer and T. B. Pedersen and Z. Rinkevicius and E. Rudberg and T. A. Ruden and K. Ruud and P. Salek and C. C. M. Samson and A. Sanchez de Meras and T. Saue and S. P. A. Sauer and B. Schimmelpfennig and A. H. Steindal and K. O. Sylvester-Hvid and P. R. Taylor and O. Vahtras and D. J. Wilson and H.{\AA}gren}, + Title = {DALTON, a molecular electronic structure program, Release DALTON2011 (2011), see http://daltonprogram.org}} -% Dalton2011 @misc{Dalshort-PROG-11, -title={DALTON, a molecular electronic structure program, Release Dalton2011 (2011), see \url{http://daltonprogram.org}} -} + Title = {DALTON, a molecular electronic structure program, Release Dalton2011 (2011), see \url{http://daltonprogram.org}}} -% Dalton2013 @misc{Dalshort-PROG-13, -title="{DALTON, a molecular electronic structure program, Release DALTON2013.0 (2013), see http://daltonprogram.org}" -} + Title = {{DALTON, a molecular electronic structure program, Release DALTON2013.0 (2013), see http://daltonprogram.org}}} @article{Dalton-WIRES-13, -author = "{K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, et al.}", -title = {The Dalton quantum chemistry program system}, -journal = {WIREs Comput. Mol. Sci.}, -note = {doi: 10.1002/wcms.1172}, -year = {2013} -} + Author = {{K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, et al.}}, + Journal = {WIREs Comput. Mol. Sci.}, + Note = {doi: 10.1002/wcms.1172}, + Title = {The Dalton quantum chemistry program system}, + Year = {2013}} -% momentum distribution of uniform electron gas in the RPA @article{DanVos-PR-60, - author = {E. Daniel and S. H. Vosko}, - title = {}, - journal = {Phys. Rev.}, - volume = {{120}}, - pages = {2041}, - year = {1960}, -} + Author = {E. Daniel and S. H. Vosko}, + Journal = {Phys. Rev.}, + Pages = {2041}, + Volume = {{120}}, + Year = {1960}} @article{DatDev-PJP-88, -author = {S. N. Datta and G. Devaiah}, -journal = {Pramana}, -volume = {30}, -pages = {387}, -year = {1988} -} + Author = {S. N. Datta and G. Devaiah}, + Journal = {Pramana}, + Pages = {387}, + Volume = {30}, + Year = {1988}} -% @article{Dau-CPL-74, - author = {J.-P. Daudey}, - journal = {Chem. Phys. Lett.}, - volume = {24}, - pages = {574}, - year = {1974} -} + Author = {J.-P. Daudey}, + Journal = {Chem. Phys. Lett.}, + Pages = {574}, + Volume = {24}, + Year = {1974}} -% @book{Dav-BOOK-76, - author = {E. R. Davidson}, - title = {Reduced Density Matrices in Quantum Chemistry}, - publisher = {Academic Press}, - address = {New York}, - year = {1976} -} + Address = {New York}, + Author = {E. R. Davidson}, + Publisher = {Academic Press}, + Title = {Reduced Density Matrices in Quantum Chemistry}, + Year = {1976}} -# correct? seems to be GriStoDav-JCP-72 instead @article{DavGriSto-JCP-72, -author = {B. Davies and R. Grimm and R. G. Storer}, -year = {1972}, -journal = {J. Chem. Phys.}, -volume = {9}, -pages = {538-544}, -} -%Davidson's atomic calculation + Author = {B. Davies and R. Grimm and R. G. Storer}, + Journal = {J. Chem. Phys.}, + Pages = {538-544}, + Volume = {9}, + Year = {1972}} + @article{DavHagChaMeiFro-PRA-91, - author = {E. R. Davidson and S. A. Hagstrom and S. J. Chakravorty and V. Meiser Umar and C. Froese Fischer}, - title = {Ground-state correlation energies for two- to ten-electron atomic ions}, - journal = {Phys. Rev. A}, - pages = {7071}, - year = {1991}, - volume = {{44}} -} + Author = {E. R. Davidson and S. A. Hagstrom and S. J. Chakravorty and V. Meiser Umar and C. Froese Fischer}, + Journal = {Phys. Rev. A}, + Pages = {7071}, + Title = {Ground-state correlation energies for two- to ten-electron atomic ions}, + Volume = {{44}}, + Year = {1991}} -%DFT not accurate for Z->inf @article{Dav-IJQC-98, - author = {E. R. Davidson}, - title = {How Robust is Present-Day DFT}, - journal = {Int. J. Quantum. Chem.}, - pages = {241}, - year = {1998}, - volume = {{69}} -} + Author = {E. R. Davidson}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {241}, + Title = {How Robust is Present-Day DFT}, + Volume = {{69}}, + Year = {1998}} -% Overhauser model with self-consistent Hartree potential @article{DavPolAsgTos-PRB-02, - author = {B. Davoudi and M. Polini and R. Asgari and M. P. Tosi}, - title = {Self-consistent Overhauser model for the pair distribution function of an electron gas in dimensionalities D=3 and D=2}, - journal = {Phys. Rev. B}, - volume = {{66}}, - pages = {075110}, - year = {2002}, -} + Author = {B. Davoudi and M. Polini and R. Asgari and M. P. Tosi}, + Journal = {Phys. Rev. B}, + Pages = {075110}, + Title = {Self-consistent Overhauser model for the pair distribution function of an electron gas in dimensionalities D=3 and D=2}, + Volume = {{66}}, + Year = {2002}} -% @article{DelGor-JCP-01, - author = "{F. Della Sala and A. G\"orling}", - journal = {J. Chem. Phys.}, - volume = {115}, - pages = {5718}, - year = {2001} -} + Author = {{F. Della Sala and A. G\"orling}}, + Journal = {J. Chem. Phys.}, + Pages = {5718}, + Volume = {115}, + Year = {2001}} -% C6 coefficents, etc... @article{DerPorBab-ADNDT-10, - author = {A. Derevianko and S. G. Porsev and J. F. Babb}, - title = {}, - journal = {At. Data Nucl. Data Tables}, - pages = {323}, - year = {2010}, - volume = {96} -} + Author = {A. Derevianko and S. G. Porsev and J. F. Babb}, + Journal = {At. Data Nucl. Data Tables}, + Pages = {323}, + Volume = {96}, + Year = {2010}} -% dielectric function @article{DevBroLem-PRB-80, - author = {J. T. Devreese and F. Brosens and L. F. Lemmens}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{21}}, - pages = {1349}, - year = {1980}, -} + Author = {J. T. Devreese and F. Brosens and L. F. Lemmens}, + Journal = {Phys. Rev. B}, + Pages = {1349}, + Volume = {{21}}, + Year = {1980}} -% H2 in Slater minimal basis @article{DewKel-JCE-71, - author = {M. J. S. Dewar and J. Kelemen}, - journal = {J. Chem. Educ.}, - volume = {48}, - pages = {494}, - year = {1971} -} + Author = {M. J. S. Dewar and J. Kelemen}, + Journal = {J. Chem. Educ.}, + Pages = {494}, + Volume = {48}, + Year = {1971}} -% (aug)-cc-pCVnZ for Ga to Kr @article{DeyPetWil-JPCA-07, - author = {Nathan J. DeYonker and Kirk A. Peterson and Angela K. Wilson}, - journal = {J. Phys. Chem. A}, - volume = {111}, - pages = {11383}, - year = {2007} -} + Author = {Nathan J. DeYonker and Kirk A. Peterson and Angela K. Wilson}, + Journal = {J. Phys. Chem. A}, + Pages = {11383}, + Volume = {111}, + Year = {2007}} -% @book{Dic-BOOK-12, - author = {Rainer Dick}, - title = {Advanced Quantum Mechanics -- Materials and Photons}, - year = {2012}, - address = {New York}, - publisher = {Springer} -} + Address = {New York}, + Author = {Rainer Dick}, + Publisher = {Springer}, + Title = {Advanced Quantum Mechanics -- Materials and Photons}, + Year = {2012}} @article{Die-PRA-08, - author = {D. J. Diestler}, - journal = {Phys. Rev. A}, - volume = {78}, - pages = {033814}, - year = {2008} -} + Author = {D. J. Diestler}, + Journal = {Phys. Rev. A}, + Pages = {033814}, + Volume = {78}, + Year = {2008}} -% @article{DioRydSchLan-PRL-04, - author = {M. Dion and H. Rydberg and E. Schr\"oder and D. C. Langreth and B. I. Lundqvist}, - journal = {Phys. Rev. Lett.}, - pages = {246401}, - year = {2004}, - volume = {92} -} + Author = {M. Dion and H. Rydberg and E. Schr\"oder and D. C. Langreth and B. I. Lundqvist}, + Journal = {Phys. Rev. Lett.}, + Pages = {246401}, + Volume = {92}, + Year = {2004}} -%exchange LDA @article{Dir-PCPRS-30, - author = {P. A. M. Dirac}, - title = {}, - journal = {Proc. Cambridge Phil. Soc.}, - pages = {376}, - year = {1930}, - volume = {26} -} + Author = {P. A. M. Dirac}, + Journal = {Proc. Cambridge Phil. Soc.}, + Pages = {376}, + Volume = {26}, + Year = {1930}} @article{DisLilTka-PNAS-12, -author = {DiStasio, Robert A. and von Lilienfeld, O. Anatole and Tkatchenko, Alexandre}, -title = {Collective many-body van der Waals interactions in molecular systems}, -volume = {109}, -number = {37}, -pages = {14791-14795}, -year = {2012}, -doi = {10.1073/pnas.1208121109}, -journal = {Proc. Natl. Acad. Sci.} -} + Author = {DiStasio, Robert A. and von Lilienfeld, O. Anatole and Tkatchenko, Alexandre}, + Doi = {10.1073/pnas.1208121109}, + Journal = {Proc. Natl. Acad. Sci.}, + Number = {37}, + Pages = {14791-14795}, + Title = {Collective many-body van der Waals interactions in molecular systems}, + Volume = {109}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1073/pnas.1208121109}} @article{DixClaLebRoc-JCTC-17, - author = {A. Dixit and J. Claudot and S. Leb\`egue and D. Rocca}, - journal = {J. Chem. Theory Comput.}, - volume = {13}, - pages = {5432}, - year = {2017} -} + Author = {A. Dixit and J. Claudot and S. Leb\`egue and D. Rocca}, + Journal = {J. Chem. Theory Comput.}, + Pages = {5432}, + Volume = {13}, + Year = {2017}} -% @article{DmiPei-IJQC-81, - author = {Y. Dmitriev and G. Peinel}, - title = {}, - journal = {Int. J. Quantum Chem.}, - pages = {763}, - volume = {19}, - year = {1981} -} + Author = {Y. Dmitriev and G. Peinel}, + Journal = {Int. J. Quantum Chem.}, + Pages = {763}, + Volume = {19}, + Year = {1981}} -% @article{DobDin-PRL-96, - author = {J. F. Dobson and Bradley P. Dinte}, - journal = {Phys. Rev. Lett.}, - pages = {1780}, - year = {1996}, - volume = {76} -} + Author = {J. F. Dobson and Bradley P. Dinte}, + Journal = {Phys. Rev. Lett.}, + Pages = {1780}, + Volume = {76}, + Year = {1996}} -% review on dispersion forces @article{DobGou-JPCM-12, - author = {J. F. Dobson and T. Gould}, - journal = {J. Phys.: Condens. Matter}, - volume = {24}, - pages = {073201}, - year = {2012} -} - + Author = {J. F. Dobson and T. Gould}, + Journal = {J. Phys.: Condens. Matter}, + Pages = {073201}, + Volume = {24}, + Year = {2012}} @incollection{Dob-INC-94, - author = {J. F. Dobson}, - title = {}, - booktitle = {Topics in Condensed Matter Physics}, - publisher = {Nova Science Publishers}, - address = {New York}, - editor = {M. P. Das}, - pages = {121-142}, - year = {1994}, - note = {(Available also: arXiv:cond-mat/0311371)} - } + Address = {New York}, + Author = {J. F. Dobson}, + Booktitle = {Topics in Condensed Matter Physics}, + Editor = {M. P. Das}, + Note = {(Available also: arXiv:cond-mat/0311371)}, + Pages = {121-142}, + Publisher = {Nova Science Publishers}, + Year = {1994}} -% @article{Dob-JCTN-09, - author = {J. F. Dobson}, - journal = {J. Comput. Theor. Nanosci.}, - volume = {6}, - pages = {960}, - year = {2009}, -} + Author = {J. F. Dobson}, + Journal = {J. Comput. Theor. Nanosci.}, + Pages = {960}, + Volume = {6}, + Year = {2009}} -% review on dispersion foces @article{DobMcLRubWanGouLeDin-AJC-01, - author = {J F. Dobson and K. McLennan and A. Rubio and J. Wang and T. Gould and H. M. Le and B. P. Dinte}, - journal = {Aust. J. Chem.}, - volume = {54}, - pages = {513}, - year = {2001} -} + Author = {J F. Dobson and K. McLennan and A. Rubio and J. Wang and T. Gould and H. M. Le and B. P. Dinte}, + Journal = {Aust. J. Chem.}, + Pages = {513}, + Volume = {54}, + Year = {2001}} -% dispersion forces @article{DobWanDinMclLe-IJQC-05, - author = {J. F. Dobson and J. Wang and B. P. Dinte and K. McLennan and H. M. Le}, - journal = {Int. J. Quantum. Chem.}, - volume = {101}, - pages = {579}, - year = {2005} -} + Author = {J. F. Dobson and J. Wang and B. P. Dinte and K. McLennan and H. M. Le}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {579}, + Volume = {101}, + Year = {2005}} -% energy-optimized local fxc @article{DobWan-PRB-00, - author = {J. F. Dobson and J. Wang}, - title = {}, - journal = {Phys. Rev. B}, - volume = {62}, - pages = {10038}, - year = {2000}, -} + Author = {J. F. Dobson and J. Wang}, + Journal = {Phys. Rev. B}, + Pages = {10038}, + Volume = {62}, + Year = {2000}} @article{DolEstSer-JFA-00, -author = {J. Dolbeault and M. J. Esteban and E. S\'er\'e}, -journal = {J. Funct. Anal.}, -volume = {174}, -pages = {208}, -year = {2000} -} + Author = {J. Dolbeault and M. J. Esteban and E. S\'er\'e}, + Journal = {J. Funct. Anal.}, + Pages = {208}, + Volume = {174}, + Year = {2000}} -# methylene @article{DolKno-JCSFT-97, - author = {N. L. Doltsinis and P. J. Knowles}, - journal = {J. Chem. Soc., Faraday Trans.}, - volume = {93}, - pages = {2025}, - year = {1997} -} + Author = {N. L. Doltsinis and P. J. Knowles}, + Journal = {J. Chem. Soc., Faraday Trans.}, + Pages = {2025}, + Volume = {93}, + Year = {1997}} -%VB-QMC @article{DomBraLes-JPCA-08, - author = "{D. Domin, B. Braida and W. A. Lester, Jr.}", - title = {}, - journal = {J. Chem. Phys. A}, - volume = {112}, - pages = {8964}, - year = {2008} -} + Author = {{D. Domin, B. Braida and W. A. Lester, Jr.}}, + Journal = {J. Chem. Phys. A}, + Pages = {8964}, + Volume = {112}, + Year = {2008}} -% acrolein @article{DomMulDalLisDieKla-TCA-04, - author = "{S. A. do Monte, T. M\"uller, M. Dallos, H. Lischka, M. Diedenhofen, and A. Klamt}", - journal = {Theor. Chem. Acc.}, - volume = {111}, - pages = {78}, - year = {2004} -} + Author = {{S. A. do Monte, T. M\"uller, M. Dallos, H. Lischka, M. Diedenhofen, and A. Klamt}}, + Journal = {Theor. Chem. Acc.}, + Pages = {78}, + Volume = {111}, + Year = {2004}} -% KWIK algorithm for coulomb energies @article{DomTayGil-JPC-96, - author = {Jeremy P. Dombroski and Stephen W. Taylor and Peter M. W. Gill}, - journal = {J. Phys. Chem.}, - pages = {6272}, - year = {1996}, - volume = {100} -} + Author = {Jeremy P. Dombroski and Stephen W. Taylor and Peter M. W. Gill}, + Journal = {J. Phys. Chem.}, + Pages = {6272}, + Volume = {100}, + Year = {1996}} -%Experimental barrier of rotation of ethylene @article{DouRabLoo-JCP-55, -author = {J. E. Douglas and B. S. Rabinovitch and F. S. Looney}, -title = {Kinetics of the Thermal Cis-Trans Isomerization of Dideuteroethylene}, -year = {1955}, -journal = {J. Chem. Phys.}, -volume = {23}, -pages = {315}, -} + Author = {J. E. Douglas and B. S. Rabinovitch and F. S. Looney}, + Journal = {J. Chem. Phys.}, + Pages = {315}, + Title = {Kinetics of the Thermal Cis-Trans Isomerization of Dideuteroethylene}, + Volume = {23}, + Year = {1955}} -% calculation of delta(r12) @article{Dra-JPB-81, - author = {R. J. Drachman}, - journal = {J. Phys. B}, - volume = {14}, - pages = {2733}, - year = {1981} -} + Author = {R. J. Drachman}, + Journal = {J. Phys. B}, + Pages = {2733}, + Volume = {14}, + Year = {1981}} -% DFT @book{DreGro-BOOK-90, - author = {R. M. Dreizler and E. K. U. Gross}, - title = {Density Functional Theory}, - year = {1990}, - publisher = {Springer-Verlag}, - address = {Berlin} -} + Address = {Berlin}, + Author = {R. M. Dreizler and E. K. U. Gross}, + Publisher = {Springer-Verlag}, + Title = {Density Functional Theory}, + Year = {1990}} -% Accurate intracules for Li series @article{DreKin-JCP-94, - author = {P. R. Dressel and F. W. King}, - journal = {J. Chem. Phys.}, - volume = {100}, - pages = {7515}, - year = {1994} -} + Author = {P. R. Dressel and F. W. King}, + Journal = {J. Chem. Phys.}, + Pages = {7515}, + Volume = {100}, + Year = {1994}} -% Charge-transfer in TDDFT @article{DreWeiHea-JCP-03, -author = {A. Dreuw and J. L. Weisman and M. Head-Gordon}, -journal = {J. Chem. Phys.}, -volume = {119}, -pages = {2943}, -year = {2003} -} + Author = {A. Dreuw and J. L. Weisman and M. Head-Gordon}, + Journal = {J. Chem. Phys.}, + Pages = {2943}, + Volume = {119}, + Year = {2003}} -% @article{DruWilNeeGal-PRL-05, - author = {N. D. Drummond and A. J. Williamson and R. J. Needs and G. Galli}, - journal = {Phys. Rev. Lett.}, - volume = {95}, - pages = {096801}, - year = {2005}, -} + Author = {N. D. Drummond and A. J. Williamson and R. J. Needs and G. Galli}, + Journal = {Phys. Rev. Lett.}, + Pages = {096801}, + Volume = {95}, + Year = {2005}} -% ThO and ThO+ @misc{DubEliVisBasSau-JJJ-XX, - author = {S. Dubillard and E. Eliav and L. Visscher and R. Bast and T. Saue}, - note = {unpublished} -} + Author = {S. Dubillard and E. Eliav and L. Visscher and R. Bast and T. Saue}, + Note = {unpublished}} -% ThO and ThO+ @misc{DubEliVisBasSau-JJJ-XX_fr, - author = {S. Dubillard and E. Eliav and L. Visscher and R. Bast and T. Saue}, - note = {non publié} -} + Author = {S. Dubillard and E. Eliav and L. Visscher and R. Bast and T. Saue}, + Note = {non publi{\'e}}} -% @article{DucBla-PRB-13, - author = {I. Duchemin and X. Blase}, - journal = {Phys. Rev. B}, - volume = {87}, - pages = {245412}, - year = {2013} -} + Author = {I. Duchemin and X. Blase}, + Journal = {Phys. Rev. B}, + Pages = {245412}, + Volume = {87}, + Year = {2013}} @article{DucDeuBla-PRL-12, -author = {I. Duchemin and T. Deutsch and X. Blase}, -journal = {Phys. Rev. Lett.}, -volume = {109}, -pages = {167801}, -year = {2012} -} + Author = {I. Duchemin and T. Deutsch and X. Blase}, + Journal = {Phys. Rev. Lett.}, + Pages = {167801}, + Volume = {109}, + Year = {2012}} -% on size-consistency and size-extensivity @article{DucDie-JCP-94, - author = {W. Duch and G. H. F. Diercksen}, - journal = {J. Chem. Phys.}, - volume = {101}, - pages = {3018}, - year = {1994} -} + Author = {W. Duch and G. H. F. Diercksen}, + Journal = {J. Chem. Phys.}, + Pages = {3018}, + Volume = {101}, + Year = {1994}} -%cc-pVTZ for H and Li to Ne @article{Dun-JCP-89, -author = {Thom H. Dunning}, -title = {Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen}, -year = {1989}, -journal = {J. Chem. Phys.}, -volume = {90}, -pages = {1007} -} + Author = {Thom H. Dunning}, + Journal = {J. Chem. Phys.}, + Pages = {1007}, + Title = {Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen}, + Volume = {90}, + Year = {1989}} -% @article{DunMei-JCP-83, -author = {B. I. Dunlap and W. N. Mei}, -title = {Basis set effects on spectroscopic constants for C[sub 2] and Si[sub 2] and the symmetry dilemma in the X alpha model}, -year = {1983}, -journal = {J. Chem. Phys.}, -volume = {78}, -number = {8}, -pages = {4997} -} + Author = {B. I. Dunlap and W. N. Mei}, + Journal = {J. Chem. Phys.}, + Number = {8}, + Pages = {4997}, + Title = {Basis set effects on spectroscopic constants for C[sub 2] and Si[sub 2] and the symmetry dilemma in the X alpha model}, + Volume = {78}, + Year = {1983}} -% Rys quadrature @article{DupRysKin-JCP-76, -author = {Michel Dupuis and John Rys and Harry F. King}, -title = {Evaluation of molecular integrals over Gaussian basis functions}, -publisher = {AIP}, -year = {1976}, -journal = {The Journal of Chemical Physics}, -volume = {65}, -number = {1}, -pages = {111-116}, -} + Author = {Michel Dupuis and John Rys and Harry F. King}, + Journal = {The Journal of Chemical Physics}, + Number = {1}, + Pages = {111-116}, + Publisher = {AIP}, + Title = {Evaluation of molecular integrals over Gaussian basis functions}, + Volume = {65}, + Year = {1976}} -% @phdthesis{Dwy-THESIS-11, - author = {A. D. Dwyer}, - title = {Weak interactions and excited states from Coulomb-attenuated DFT}, - type = "{PhD thesis}", - school = {Durham University}, - year = {2011}, - address = {Durham} -} + Address = {Durham}, + Author = {A. D. Dwyer}, + School = {Durham University}, + Title = {Weak interactions and excited states from Coulomb-attenuated DFT}, + Type = {{PhD thesis}}, + Year = {2011}} -% augmented Hessian method for geometry optimization @article{EckPulWer-JCC-97, - author = {F. Eckert and P. Pulay and H.-J. Werner}, - journal = {J. Comput. Chem.}, - volume = {18}, - pages = {1473}, - year = {1997} -} + Author = {F. Eckert and P. Pulay and H.-J. Werner}, + Journal = {J. Comput. Chem.}, + Pages = {1473}, + Volume = {18}, + Year = {1997}} -% @article{EggWeiRefShaDauBaeKumNeaZojKro-JCTC-14, - author = {D. A. Egger and S. Weissman and S. Refaely-Abramson and S. Sharifzadeh and M. Dauth and R. Baer and S. K\"ummel and J. B. Neaton and E. Zojer and L. Kronik}, - journal = {J. Chem. Theory Comput.}, - volume = {10}, - pages = {1934}, - year = {2014} -} -% + Author = {D. A. Egger and S. Weissman and S. Refaely-Abramson and S. Sharifzadeh and M. Dauth and R. Baer and S. K\"ummel and J. B. Neaton and E. Zojer and L. Kronik}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1934}, + Volume = {10}, + Year = {2014}} + @article{EisLon-ZP-30, - author = {R. Eisenschitz and F. London}, - journal = {Z. Physik}, - volume = {60}, - pages = {491}, - year = {1930} -} + Author = {R. Eisenschitz and F. London}, + Journal = {Z. Physik}, + Pages = {491}, + Volume = {60}, + Year = {1930}} @incollection{EllFurBur-INC-09, Address = {NJ}, @@ -4210,887 +3090,653 @@ pages = {111-116}, Publisher = {Wiley, Hoboken}, Title = {Excited states from time-dependent density functional theory}, Year = {2009}} -# review on double excitations + @article{EllGolCanMai-CP-11, -author = {P. Elliot and S. Goldson and C. Canahui and N. T. Maitra}, -title = "{Perspectives on double-excitations in TDDFT}", -journal = {Chem. Phys.}, -volume = {391}, -pages = {110}, -year = {2011} -} + Author = {P. Elliot and S. Goldson and C. Canahui and N. T. Maitra}, + Journal = {Chem. Phys.}, + Pages = {110}, + Title = {{Perspectives on double-excitations in TDDFT}}, + Volume = {391}, + Year = {2011}} @article{Ell-JPB-77, - author = {D. E. Ellis}, - journal = {J. Phys. B,}, - year = {1977}, - volume = {10} -} + Author = {D. E. Ellis}, + Journal = {J. Phys. B,}, + Volume = {10}, + Year = {1977}} -%DFT-D @article{ElsHobFraSuhKax-JCP-01, - author = {M. Elstner and P. Hobza and T. Frauenheim and S. Suhai and E. Kaxiras}, - journal = {J. Chem. Phys.}, - volume = {114}, - pages = {5149}, - year = {2001} -} + Author = {M. Elstner and P. Hobza and T. Frauenheim and S. Suhai and E. Kaxiras}, + Journal = {J. Chem. Phys.}, + Pages = {5149}, + Volume = {114}, + Year = {2001}} -% Slater basis VBx and CVBx @article{EmaGarRamLopFerMeiPal-JCC-03, - author = "{I. Ema, J. M. Garc\'ia de la Vega, G. Ram\'irez, R. L\'opez, J. Fern\'andez Rico, H. Meissner and J. Paldus}", - title = {}, - journal = {J. Comput. Chem.}, - volume = {24}, - pages = {859}, - year = {2003} -} + Author = {{I. Ema, J. M. Garc\'ia de la Vega, G. Ram\'irez, R. L\'opez, J. Fern\'andez Rico, H. Meissner and J. Paldus}}, + Journal = {J. Comput. Chem.}, + Pages = {859}, + Volume = {24}, + Year = {2003}} -% Slater basis VBx and CVBx @article{EmaGarRamLopFerMeiPal-JCC-03_fr, - author = "{I. Ema, J. M. Garc\'ia de la Vega, G. Ram\'irez, R. L\'opez, J. Fern\'andez Rico, H. Meissner et J. Paldus}", - title = {}, - journal = {J. Comput. Chem.}, - volume = {24}, - pages = {859}, - year = {2003} -} + Author = {{I. Ema, J. M. Garc\'ia de la Vega, G. Ram\'irez, R. L\'opez, J. Fern\'andez Rico, H. Meissner et J. Paldus}}, + Journal = {J. Comput. Chem.}, + Pages = {859}, + Volume = {24}, + Year = {2003}} -% second-order OEP for vdW @article{EngBon-IJMPB-01, - author = {E. Engel and A. F. Bonetti}, - title = {}, - journal = {Int. J. Mod. Phys. B}, - volume = {15}, - pages = {1703}, - year = {2001} -} + Author = {E. Engel and A. F. Bonetti}, + Journal = {Int. J. Mod. Phys. B}, + Pages = {1703}, + Volume = {15}, + Year = {2001}} @article{EngDre-JCC-99, - author = {E. Engel and R. M. Dreizler}, - journal = {J. Comput. Chem.}, - volume = {20}, - pages = {31}, - year = {1999} -} -% + Author = {E. Engel and R. M. Dreizler}, + Journal = {J. Comput. Chem.}, + Pages = {31}, + Volume = {20}, + Year = {1999}} + @incollection{EngDre-TCC-96, - author = {E. Engel and R. M. Drezler}, - booktitle = {Density-Functional Theory II, Topics in Current Chemistry Vol. 181}, - editor = {R. F. Nalewajski}, - publisher = {Springer}, - address = {Berlin}, - year = {1996}, - pages = {1} - } + Address = {Berlin}, + Author = {E. Engel and R. M. Drezler}, + Booktitle = {Density-Functional Theory II, Topics in Current Chemistry Vol. 181}, + Editor = {R. F. Nalewajski}, + Pages = {1}, + Publisher = {Springer}, + Year = {1996}} @article{EngHocDre-PRA-00, - author = {E. Engel and A. H\"ock and R. M. Dreizler}, - journal = {Phys. Rev. A}, - volume = {61}, - pages = {032502}, - year = {2000} -} + Author = {E. Engel and A. H\"ock and R. M. Dreizler}, + Journal = {Phys. Rev. A}, + Pages = {032502}, + Volume = {61}, + Year = {2000}} @incollection{Eng-INC-02, - author = {E. Engel}, - booktitle = {Relativistic Electronic Structure Theory, Part 1: Fundamentals}, - series = {Theoretical and Computational Chemistry, Vol. 11}, - editor = {P. Schwerdtfeger}, - publisher = {Elsevier}, - pages = {523-621}, - year = {2002} - } + Author = {E. Engel}, + Booktitle = {Relativistic Electronic Structure Theory, Part 1: Fundamentals}, + Editor = {P. Schwerdtfeger}, + Pages = {523-621}, + Publisher = {Elsevier}, + Series = {Theoretical and Computational Chemistry, Vol. 11}, + Year = {2002}} -% Engel's chapter on orbital-dependent functionals @incollection{Eng-INC-03, - author = {E. Engel}, - booktitle = {A Primer in Density Functional Theory}, - series = {Vol. 620 of Lecture Notes in Physics}, - editor = {C. Fiolhais and F. Nogueira and M. A. L. Marques}, - publisher = {Springer}, - address = {Berlin}, - pages = {56-122}, - year = {2003} - } + Address = {Berlin}, + Author = {E. Engel}, + Booktitle = {A Primer in Density Functional Theory}, + Editor = {C. Fiolhais and F. Nogueira and M. A. L. Marques}, + Pages = {56-122}, + Publisher = {Springer}, + Series = {Vol. 620 of Lecture Notes in Physics}, + Year = {2003}} @article{EngJiaFac-PRA-05, - author = "{E. Engel, H. Jiang, and A. Facco Bonetti}", - journal = {Phys. Rev. A}, - volume = {72}, - pages = {052503}, - year = {2005} -} + Author = {{E. Engel, H. Jiang, and A. Facco Bonetti}}, + Journal = {Phys. Rev. A}, + Pages = {052503}, + Volume = {72}, + Year = {2005}} @article{EngKelDre-PRA-96, -author = "{E. Engel, S. Keller, and R. M. Dreizler}", -journal = {Phys. Rev. A}, -volume = {53}, -pages = {1367}, -year = {1996} -} + Author = {{E. Engel, S. Keller, and R. M. Dreizler}}, + Journal = {Phys. Rev. A}, + Pages = {1367}, + Volume = {53}, + Year = {1996}} @article{EngKelFacMulDre-PRA-95, -author = "{E. Engel, S. Keller, A. Facco Bonetti, H. M\"uller, and R. M. Dreizler}", -journal = {Phys. Rev. A}, -volume = {52}, -pages = {2750}, -year = {1995} -} + Author = {{E. Engel, S. Keller, A. Facco Bonetti, H. M\"uller, and R. M. Dreizler}}, + Journal = {Phys. Rev. A}, + Pages = {2750}, + Volume = {52}, + Year = {1995}} -% @incollection{EngMulSpeDre-INC-95, - author = {E. Engel and H. M\"uller and C. Speicher and R. M. Dreizler}, - booktitle = {Density Functional Theory, Vol. 337 of NATO ASI Series B}, - editor = {E. K. U. Gross and R. M. Dreizler}, - publisher = {Plenum}, - address = {New York}, - pages = {65}, - year = {1995} - } + Address = {New York}, + Author = {E. Engel and H. M\"uller and C. Speicher and R. M. Dreizler}, + Booktitle = {Density Functional Theory, Vol. 337 of NATO ASI Series B}, + Editor = {E. K. U. Gross and R. M. Dreizler}, + Pages = {65}, + Publisher = {Plenum}, + Year = {1995}} -% functional with fx @article{Eng-PRA-95, - author = {E. Engel}, - title = {}, - journal = {Phys. Rev. A}, - volume = {{51}}, - pages = {1159}, - year = {1995}, -} + Author = {E. Engel}, + Journal = {Phys. Rev. A}, + Pages = {1159}, + Volume = {{51}}, + Year = {1995}} -% analysis of GGA by exchange potentials and exchange energy density -% from virial @article{EngVos-PRB-93, - author = {E. Engel and S. H. Vosko}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{47}}, - pages = {13164}, - year = {1993}, -} + Author = {E. Engel and S. H. Vosko}, + Journal = {Phys. Rev. B}, + Pages = {13164}, + Volume = {{47}}, + Year = {1993}} @article{ErhBleGor-PRL-16, - author = {J. Erhard and P. Bleiziffer and A. G\"orling}, - journal = {Phys. Rev. Lett.}, - volume = {117}, - pages = {143002}, - year = {2016} -} + Author = {J. Erhard and P. Bleiziffer and A. G\"orling}, + Journal = {Phys. Rev. Lett.}, + Pages = {143002}, + Volume = {117}, + Year = {2016}} -% Asymptotic behavoir of wave functions, densities, pair-densities @article{ErnBurPer-JCP-96, -author = {M. Ernzerhof and K. Burke and J. P. Perdew}, -journal = {J. Chem. Phys.}, -volume = {105}, -pages = {2798}, -year = {1996} -} + Author = {M. Ernzerhof and K. Burke and J. P. Perdew}, + Journal = {J. Chem. Phys.}, + Pages = {2798}, + Volume = {105}, + Year = {1996}} -% non-empirical hybrid - @article{Ern-CPL-96, - author = {M. Ernzerhof}, - journal = {Chem. Phys. Lett.}, - volume = {263}, - pages = {499}, - year = {1996} -} +@article{Ern-CPL-96, + Author = {M. Ernzerhof}, + Journal = {Chem. Phys. Lett.}, + Pages = {499}, + Volume = {263}, + Year = {1996}} -% @article{ErnPerBur-IJQC-97, - author = {M. Ernzerhof and J. P. Perdew and K. Burke}, - journal = {Int. J. Quantum Chem.}, - volume = {64}, - pages = {285}, - year = {1997} -} + Author = {M. Ernzerhof and J. P. Perdew and K. Burke}, + Journal = {Int. J. Quantum Chem.}, + Pages = {285}, + Volume = {64}, + Year = {1997}} -% @incollection{ErnPerBur-INC-96, - author = {M. Ernzerhof and J. P. Perdew, and K. Burke}, - title = {}, - booktitle = {Density Functional Theory}, - publisher = {Springer-Verlag}, - address = {Berlin}, - editor = {R. Nalewajski}, - year = {1996} - } + Address = {Berlin}, + Author = {M. Ernzerhof and J. P. Perdew, and K. Burke}, + Booktitle = {Density Functional Theory}, + Editor = {R. Nalewajski}, + Publisher = {Springer-Verlag}, + Year = {1996}} -% Exchange model hole for GGA @article{ErnPer-JCP-98, - author = {M. Ernzerhof and J. P. Perdew}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {3313}, - year = {1998}, - volume = {{109}} -} + Author = {M. Ernzerhof and J. P. Perdew}, + Journal = {J. Chem. Phys.}, + Pages = {3313}, + Volume = {{109}}, + Year = {1998}} -%PBE1PBE @article{ErnScu-JCP-99a, -author = {M. Ernzerhof and G. E. Scuseria}, -journal = {J. Chem. Phys.}, -volume = {110}, -pages = {5029}, -year = {1999} -} + Author = {M. Ernzerhof and G. E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {5029}, + Volume = {110}, + Year = {1999}} + +@article{EshBatFur-TCA-12, + Affiliation = {Department of Chemistry, University of California, 1102 Natural Sciences II, Irvine, CA 92697-2025, USA}, + Author = {Eshuis, Henk and Bates, Jefferson and Furche, Filipp}, + Issue = {1}, + Journal = {Theor. Chem. Acc.}, + Keyword = {Chemistry and Materials Science}, + Optnote = {10.1007/s00214-011-1084-8}, + Opturl = {http://dx.doi.org/10.1007/s00214-011-1084-8}, + Pages = {1084}, + Publisher = {Springer Berlin / Heidelberg}, + Title = {Electron correlation methods based on the random phase approximation}, + Volume = {131}, + Year = {2012}} -%review RPA -@ARTICLE{EshBatFur-TCA-12, - author = {Eshuis, Henk and Bates, Jefferson and Furche, Filipp}, - title = {Electron correlation methods based on the random phase -approximation}, - journal = {Theor. Chem. Acc.}, - year = {2012}, - volume = {131}, - pages = {1084}, - affiliation = {Department of Chemistry, University of California, -1102 Natural Sciences - II, Irvine, CA 92697-2025, USA}, - issue = {1}, - keyword = {Chemistry and Materials Science}, - optnote = {10.1007/s00214-011-1084-8}, - opturl = {http://dx.doi.org/10.1007/s00214-011-1084-8}, - publisher = {Springer Berlin / Heidelberg} -} @article{EshFur-JCP-12, -author = {H. Eshuis and F. Furche}, -journal = {J. Chem. Phys.}, -volume = {136}, -pages = {084105}, -year = {2012} -} + Author = {H. Eshuis and F. Furche}, + Journal = {J. Chem. Phys.}, + Pages = {084105}, + Volume = {136}, + Year = {2012}} -% RPA @article{EshFur-JPCL-11, - author = {H. Eshuis and F. Furche}, - journal = {J. Phys. Chem. Lett.}, - volume = {2}, - pages = {983}, - year = {2011} -} + Author = {H. Eshuis and F. Furche}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {983}, + Volume = {2}, + Year = {2011}} -% RPA @article{EshYarFur-JCP-10, - author = {Henk Eshuis and Julian Yarkony and Filipp Furche}, - journal = {J. Chem. Phys.}, - volume = {132}, - pages = {234114}, - year = {2010} -} + Author = {Henk Eshuis and Julian Yarkony and Filipp Furche}, + Journal = {J. Chem. Phys.}, + Pages = {234114}, + Volume = {132}, + Year = {2010}} -% Delta SCF with orthogonality constraints @article{EvaShuTul-JPCA-13, - author = {F. A. Evangelista and P. Shushkov and J. C. Tully}, - journal = {J. Phys. Chem. A}, - volume = {117}, - pages = {7378}, - year = {2013} -} + Author = {F. A. Evangelista and P. Shushkov and J. C. Tully}, + Journal = {J. Phys. Chem. A}, + Pages = {7378}, + Volume = {117}, + Year = {2013}} -%Ewald summation @article{Ewa-AP-21, - author = {P. P. Ewald}, - title = {}, - journal = {Ann. Phys.}, - pages = {253}, - year = {1921}, - volume = {{64}} -} + Author = {P. P. Ewald}, + Journal = {Ann. Phys.}, + Pages = {253}, + Volume = {{64}}, + Year = {1921}} @misc{exp_2nd_excited_state, - note={Le résultat expérimental dans l'article de Alijah et Duxbury (1.411 eV) a été corrigé pour enlever l'énergie de point zéro en utilisant les calculs FCI/TZ2P de Sherrill et al. (0.004 eV).} -} + Note = {Le r{\'e}sultat exp{\'e}rimental dans l'article de Alijah et Duxbury (1.411 eV) a {\'e}t{\'e} corrig{\'e} pour enlever l'{\'e}nergie de point z{\'e}ro en utilisant les calculs FCI/TZ2P de Sherrill et al. (0.004 eV).}} @article{FabBouDucAttBla-JCP-13, -author = {C. Faber and P. Boulanger and I. Duchemin and C. Attaccalite and X. Blase}, -journal = {J. Chem. Phys.}, -volume = {139}, -pages = {194308}, -year = {2013} -} + Author = {C. Faber and P. Boulanger and I. Duchemin and C. Attaccalite and X. Blase}, + Journal = {J. Chem. Phys.}, + Pages = {194308}, + Volume = {139}, + Year = {2013}} @article{FabDel-JCP-07, - author = "{E. Fabiano and F. Della Sala}", - journal = {J. Chem. Phys.}, - volume = {126}, - pages = {214102}, - year = {2007} -} + Author = {{E. Fabiano and F. Della Sala}}, + Journal = {J. Chem. Phys.}, + Pages = {214102}, + Volume = {126}, + Year = {2007}} @article{FabDel-TCA-12, - author = "{E. Fabiano and F. Della Sala}", - journal = {Theor. Chem. Acc.}, - volume = {131}, - pages = {1278}, - year = {2012} -} + Author = {{E. Fabiano and F. Della Sala}}, + Journal = {Theor. Chem. Acc.}, + Pages = {1278}, + Volume = {131}, + Year = {2012}} -% @article{FabDucDeuBla-PRB-12, - author = {C. Faber and I. Duchemin and T. Deutsch and X. Blase}, - journal = {Phys. Rev. B}, - volume = {86}, - pages = {155315}, - year = {2012} -} + Author = {C. Faber and I. Duchemin and T. Deutsch and X. Blase}, + Journal = {Phys. Rev. B}, + Pages = {155315}, + Volume = {86}, + Year = {2012}} @article{FacEngSchDre-PRL-01, -author = "{A. Facco Bonetti, E. Engel, R. N. Schmid, and R. M. Dreizler}", -journal = {Phys. Rev. Lett.}, -volume = {86}, -pages = {2241}, -year = {2001} -} + Author = {{A. Facco Bonetti, E. Engel, R. N. Schmid, and R. M. Dreizler}}, + Journal = {Phys. Rev. Lett.}, + Pages = {2241}, + Volume = {86}, + Year = {2001}} @article{FacEngSchDre-PRL-03, -author = "{A. Facco Bonetti, E. Engel, R. N. Schmid, and R. M. Dreizler}", -journal = {Phys. Rev. Lett.}, -volume = {90}, -pages = {219302}, -year = {2003} -} + Author = {{A. Facco Bonetti, E. Engel, R. N. Schmid, and R. M. Dreizler}}, + Journal = {Phys. Rev. Lett.}, + Pages = {219302}, + Volume = {90}, + Year = {2003}} -% QMC sor solids, EFP @incollection{Fah-INC-99, - author = {S. Fahy}, - title = {}, - booktitle = {Quantum Monte Carlo Methods in Physics and Chemistry}, - series = {NATO ASI Ser. C 525}, - publisher = {Kluwer}, - address = {Dordrecht}, - editor = {M. P. Nightingale and C. J. Umrigar}, - pages = {101}, - year = {1999} - } + Address = {Dordrecht}, + Author = {S. Fahy}, + Booktitle = {Quantum Monte Carlo Methods in Physics and Chemistry}, + Editor = {M. P. Nightingale and C. J. Umrigar}, + Pages = {101}, + Publisher = {Kluwer}, + Series = {NATO ASI Ser. C 525}, + Year = {1999}} -% local-field factor @article{FarHeiEngRob-PRB-93, - author = {B. Farid and V. Heine and G. E. Engel and I. J. Robertson}, - journal = {Phys. Rev. B}, - pages = {11602}, - year = {1993}, - volume = {{48}} -} + Author = {B. Farid and V. Heine and G. E. Engel and I. J. Robertson}, + Journal = {Phys. Rev. B}, + Pages = {11602}, + Volume = {{48}}, + Year = {1993}} -% Optimized Parameters for Scaling for Correlation Energy @article{FasCorSanTru-JPCA-99, - author = {P. L. Fast and J. Corchado and M. L. Sanchez and D. G. Truhlar}, - journal = {J. Phys. Chem. A}, - volume = {103}, - pages = {3139}, - year = {1999} -} + Author = {P. L. Fast and J. Corchado and M. L. Sanchez and D. G. Truhlar}, + Journal = {J. Phys. Chem. A}, + Pages = {3139}, + Volume = {103}, + Year = {1999}} -# Infinite-basis extrapolation scheme @article{FasSanTru-JCP-99, -author = {P. L. Fast and M. L. S\'anchez and D. G. Truhlar}, -journal = {J. Chem. Phys.}, -volume = {111}, -pages = {2921}, -year = {1999} -} + Author = {P. L. Fast and M. L. S\'anchez and D. G. Truhlar}, + Journal = {J. Chem. Phys.}, + Pages = {2921}, + Volume = {111}, + Year = {1999}} -% basis database @article{Fel-JCC-96, - author = {D. Feller}, - journal = {J. Comput. Chem.}, - volume = {17}, - pages = {1571}, - year = {1996}, -} + Author = {D. Feller}, + Journal = {J. Comput. Chem.}, + Pages = {1571}, + Volume = {17}, + Year = {1996}} -% basis extrapolation schemes @article{Fel-JCP-13, -author = {D. Feller}, -journal = {J. Chem. Phys.}, -volume = {138}, -pages = {074103}, -year = {2013} -} + Author = {D. Feller}, + Journal = {J. Chem. Phys.}, + Pages = {074103}, + Volume = {138}, + Year = {2013}} -% first exponential extrapolation scheme for MP2 @article{Fel-JCP-92, -author = {D. Feller}, -journal = {J. Chem. Phys.}, -volume = {96}, -pages = {6104}, -year = {1992} -} + Author = {D. Feller}, + Journal = {J. Chem. Phys.}, + Pages = {6104}, + Volume = {96}, + Year = {1992}} -% exponential extrapolation scheme @article{Fel-JCP-93, -author = {D. Feller}, -journal = {J. Chem. Phys.}, -volume = {98}, -pages = {7059}, -year = {1993} -} + Author = {D. Feller}, + Journal = {J. Chem. Phys.}, + Pages = {7059}, + Volume = {98}, + Year = {1993}} @article{FelPetHil-JCP-10, -author = {D. Feller and K. A. Peterson and J. G. Hill}, -journal = {J. Chem. Phys.}, -volume = {133}, -pages = {184102}, -year = {2010} -} + Author = {D. Feller and K. A. Peterson and J. G. Hill}, + Journal = {J. Chem. Phys.}, + Pages = {184102}, + Volume = {133}, + Year = {2010}} -% LSCF (Delta SCF) method for core excited states @article{FerAss-JCP-02, - author = {N. Ferr\'e and X. Assfeld}, - title = {}, - journal = {J. Chem. Phys.}, - volume = {117}, - pages = {4119}, - year = {2002} -} + Author = {N. Ferr\'e and X. Assfeld}, + Journal = {J. Chem. Phys.}, + Pages = {4119}, + Volume = {117}, + Year = {2002}} + @article{FerBalLop-JCTC-15, - author = {R. G. Fernando and M. C. Balhoff and K. Lopata}, - journal = {J. Chem. Theory Comput.}, - volume = {11}, - pages = {646}, - year = {2015} -} + Author = {R. G. Fernando and M. C. Balhoff and K. Lopata}, + Journal = {J. Chem. Theory Comput.}, + Pages = {646}, + Volume = {11}, + Year = {2015}} -@article{FerGinTou-JCP-19, - author = {Anthony Fert\'e and Emmanuel Giner and Julien Toulouse}, - title = {Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density}, - journal = {J. Chem. Phys.}, - volume = {150}, - pages = {084103}, - year = {2019}, - doi = {10.1063/1.5082638} -} -% program for STO integrals @article{FerLopAguEmaRam-IJQC-01, - author = "{J. Fern\'andez Rico, R. L\'opez, A. Aguado, I. Ema, and G. Ram\'irez}", - journal = {Int. J. Quantum Chem.}, - volume = {81}, - pages = {148}, - year = {2001} -} + Author = {{J. Fern\'andez Rico, R. L\'opez, A. Aguado, I. Ema, and G. Ram\'irez}}, + Journal = {Int. J. Quantum Chem.}, + Pages = {148}, + Volume = {81}, + Year = {2001}} -% momentum cut-off in uniform electron gas -% corresponding to shortest length at which plasma -% oscilations can be sustained. @article{Fer-PR-57, - author = {R. A. Ferrell}, - title = {}, - journal = {Phys. Rev.}, - volume = {{107}}, - pages = {450}, - year = {1957}, -} + Author = {R. A. Ferrell}, + Journal = {Phys. Rev.}, + Pages = {450}, + Volume = {{107}}, + Year = {1957}} -% STO-NG expansions @article{FerRamLopFer-CCCC-88, - author = "{J. Fern\'andez Rico, G. Ram\'irez, R. L\'opez and J. I. Fern\'andez-Alonso}", - title = {}, - journal = {Collection Czechoslovak Chem. Commun.}, - pages = {2250}, - year = {1988}, - volume = {{53}} -} + Author = {{J. Fern\'andez Rico, G. Ram\'irez, R. L\'opez and J. I. Fern\'andez-Alonso}}, + Journal = {Collection Czechoslovak Chem. Commun.}, + Pages = {2250}, + Volume = {{53}}, + Year = {1988}} -%Fetter Walecka @book{FetWal-BOOK-03, - author = {A. L. Fetter and J. D. Walecka}, - title = {Quantum Theory of Many-Particle Systems}, - year = {2003}, - publisher = {Dover}, - address = {} -} + Author = {A. L. Fetter and J. D. Walecka}, + Publisher = {Dover}, + Title = {Quantum Theory of Many-Particle Systems}, + Year = {2003}} @article{FilAssMor-JCP-16, -author = {C. Filippi, R. Assaraf and S. Moroni}, -title = "{Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo}", -journal = {J. Chem. Phys.}, -volume = {144}, -pages = {194105}, -year = {2016} -} + Author = {C. Filippi, R. Assaraf and S. Moroni}, + Journal = {J. Chem. Phys.}, + Pages = {194105}, + Title = {{Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo}}, + Volume = {144}, + Year = {2016}} -% EFP for orbital optimization @article{FilFah-JCP-00, -author = {Claudia Filippi and Stephen Fahy}, -year = {2000}, -journal = {J. Chem. Phys.}, -volume = {112}, -pages = {3523}, -} + Author = {Claudia Filippi and Stephen Fahy}, + Journal = {J. Chem. Phys.}, + Pages = {3523}, + Volume = {112}, + Year = {2000}} -% Exact DFT quantities @incollection{FilGonUmr-INC-96, - author = {Claudia Filippi and Xavier Gonze and C. J. Umrigar}, - title = {Generalized gradient approximations to density functional theory: comparison with exact results}, - booktitle = {Recent Developments of Modern Density Functional Theory}, - publisher = {Elsevier}, - address = {Amsterdam}, - editor = {J. M. Seminario}, - pages = {295-326}, - year = {1996} - } + Address = {Amsterdam}, + Author = {Claudia Filippi and Xavier Gonze and C. J. Umrigar}, + Booktitle = {Recent Developments of Modern Density Functional Theory}, + Editor = {J. M. Seminario}, + Pages = {295-326}, + Publisher = {Elsevier}, + Title = {Generalized gradient approximations to density functional theory: comparison with exact results}, + Year = {1996}} @misc{Fil-PRIV-XX, - author = {C. Filippi}, - note = {private communication} -} + Author = {C. Filippi}, + Note = {private communication}} -% @article{FilSha-CPL-00, - author = {Michael Filatov and Sason Shaik}, - title = {}, - journal = {Chem. Phys. Lett.}, - pages = {409}, - year = {1999}, - volume = {332} -} + Author = {Michael Filatov and Sason Shaik}, + Journal = {Chem. Phys. Lett.}, + Pages = {409}, + Volume = {332}, + Year = {1999}} -% @article{FilSha-CPL-99, - author = {M. Filatov and S. Shaik}, - title = "{A spin-restricted ensemble-referenced Kohn-Sham method and its application to diradicaloid situations}", - journal = {Chem. Phys. Lett.}, - pages = {429}, - year = {1999}, - volume = {304} -} + Author = {M. Filatov and S. Shaik}, + Journal = {Chem. Phys. Lett.}, + Pages = {429}, + Title = {{A spin-restricted ensemble-referenced Kohn-Sham method and its application to diradicaloid situations}}, + Volume = {304}, + Year = {1999}} -% @article{FilSha-JPCA-00, - author = {Michael Filatov and Sason Shaik}, - journal = {J. Phys. Chem. A}, - volume = {104}, - pages = {6628}, - year = {2000} -} + Author = {Michael Filatov and Sason Shaik}, + Journal = {J. Phys. Chem. A}, + Pages = {6628}, + Volume = {104}, + Year = {2000}} -% @article{FilSha-JPCA-99, - author = {Michael Filatov and Sason Shaik}, - journal = {J. Phys. Chem. A}, - volume = {103}, - pages = {8885}, - year = {1999} -} + Author = {Michael Filatov and Sason Shaik}, + Journal = {J. Phys. Chem. A}, + Pages = {8885}, + Volume = {103}, + Year = {1999}} -% @article{FilShaWoeGriPey-CPL-00, - author = {Michael Filatov and Sason Shaik and M. Woeller and S. Grimme and S.D. Peyerimhoff }, - title = {}, - journal = {Chem. Phys. Lett.}, - pages = {135}, - year = {2000}, - volume = {316} -} + Author = {Michael Filatov and Sason Shaik and M. Woeller and S. Grimme and S.D. Peyerimhoff}, + Journal = {Chem. Phys. Lett.}, + Pages = {135}, + Volume = {316}, + Year = {2000}} @misc{FilTouUmr-JJJ-XX, - author = {Claudia Filippi and Julien Toulouse and C. J. Umrigar}, - title = {in preparation} -} + Author = {Claudia Filippi and Julien Toulouse and C. J. Umrigar}, + Title = {in preparation}} @article{FilUmrGon-JCP-97, -author = {C. Filippi and C. J. Umrigar and X. Gonze}, -title = "{Excitation energies from density functional perturbation theory}", -journal = {J. Chem. Phys.}, -volume = {107}, -pages = {9994}, -year = {1997} -} + Author = {C. Filippi and C. J. Umrigar and X. Gonze}, + Journal = {J. Chem. Phys.}, + Pages = {9994}, + Title = {{Excitation energies from density functional perturbation theory}}, + Volume = {107}, + Year = {1997}} -% @article{FilUmrGon-PRA-96, - author = {C. Filippi and C. J. Umrigar and X. Gonze}, - journal = {Phys. Rev. A}, - volume = {54}, - pages = {4810}, - year = {1996}, -} + Author = {C. Filippi and C. J. Umrigar and X. Gonze}, + Journal = {Phys. Rev. A}, + Pages = {4810}, + Volume = {54}, + Year = {1996}} -%MC-QMC @article{FilUmr-JCP-96, - author = {C. Filippi and C. J. Umrigar}, - title = {Multiconfiguration wave functions for quantum Monte Carlo calculations of first-row diatomic molecules}, - journal = {J. Chem. Phys.}, - pages = {213}, - year = {1996}, - volume = {{105}} -} + Author = {C. Filippi and C. J. Umrigar}, + Journal = {J. Chem. Phys.}, + Pages = {213}, + Title = {Multiconfiguration wave functions for quantum Monte Carlo calculations of first-row diatomic molecules}, + Volume = {{105}}, + Year = {1996}} @article{Fil-WIR-14, -author = {M. Filatov}, -title = "{Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules}", -journal = {WIREs Comput. Mol. Sci.}, -volume = {5}, -pages = {146}, -year = {2015} -} + Author = {M. Filatov}, + Journal = {WIREs Comput. Mol. Sci.}, + Pages = {146}, + Title = {{Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules}}, + Volume = {5}, + Year = {2015}} -% @article{FilZacBud-JCTC-09, - author = {C. Filippi and M. Zaccheddu and F. Buda}, - title = {Absorption Spectrum of the Green Fluorescent Protein -Chromophore: A Difficult Case for ab Initio Methods?}, - journal = {J. Chem. Theory Comput.}, - volume = {5}, - pages = {2074}, - year = {2009} -} + Author = {C. Filippi and M. Zaccheddu and F. Buda}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2074}, + Title = {Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods?}, + Volume = {5}, + Year = {2009}} -% @article{FilZacBud-JJJ-XX, -author = {Claudia Filippi and Maurizio Zaccheddu and Francesco Buda}, -journal = {}, -volume = {}, -pages = {}, -year = {}, -note = {unpublished} -} + Author = {Claudia Filippi and Maurizio Zaccheddu and Francesco Buda}, + Note = {unpublished}} -% @incollection{FlaCafSav-INC-97, - author = {H.-J. Flad and M. Caffarel and A. Savin}, - title = {Quantum Monte Carlo calculations with multi-reference trial wave functions}, - booktitle = {Recent advances in quantum Monte Carlo methods}, - editor = {W. A. Lester}, - publisher = {World Scientific}, - address = {Singapore}, - pages = {73}, - year = {1997} - } + Address = {Singapore}, + Author = {H.-J. Flad and M. Caffarel and A. Savin}, + Booktitle = {Recent advances in quantum Monte Carlo methods}, + Editor = {W. A. Lester}, + Pages = {73}, + Publisher = {World Scientific}, + Title = {Quantum Monte Carlo calculations with multi-reference trial wave functions}, + Year = {1997}} @misc{Fla-PRIV-XX, - author = {H. J. Flad}, - title = {private communication} -} + Author = {H. J. Flad}, + Title = {private communication}} -% @article{FlaSav-JCP-95, -author = {H.-J. Flad and A. Savin}, -journal = {J. Chem. Phys.}, -volume = {103}, -pages = {691}, -year = {1995} -} + Author = {H.-J. Flad and A. Savin}, + Journal = {J. Chem. Phys.}, + Pages = {691}, + Volume = {103}, + Year = {1995}} -% @article{FlaSavPre-JCP-92, -author = {H.-J. Flad and A. Savin and H. Preuss}, -journal = {J. Chem. Phys.}, -volume = {97}, -pages = {459}, -year = {1992} -} + Author = {H.-J. Flad and A. Savin and H. Preuss}, + Journal = {J. Chem. Phys.}, + Pages = {459}, + Volume = {97}, + Year = {1992}} @article{FlaSavScuNicPre-CPL-94, - author = {H.-J. Flad and A. Savin and M. Schultheiss and A. Nicklass and H. Preuss}, - title = {}, - journal = {Chem. Phys. Lett.}, - volume = {222}, - pages = {274}, - year = {1994} -} + Author = {H.-J. Flad and A. Savin and M. Schultheiss and A. Nicklass and H. Preuss}, + Journal = {Chem. Phys. Lett.}, + Pages = {274}, + Volume = {222}, + Year = {1994}} -# methylene @article{FloGda-JCP-05, - author = {J. R. Flores and R. J. Gdanitz}, - journal = {J. Chem. Phys.}, - volume = {123}, - pages = {144316}, - year = {2005} -} + Author = {J. R. Flores and R. J. Gdanitz}, + Journal = {J. Chem. Phys.}, + Pages = {144316}, + Volume = {123}, + Year = {2005}} -%scaled wave function and density @article{Foc-ZP-30, - author = {V. Fock}, - journal = {Z. Phys.}, - pages = {855}, - year = {1930}, - volume = {63} -} + Author = {V. Fock}, + Journal = {Z. Phys.}, + Pages = {855}, + Volume = {63}, + Year = {1930}} -% QMC review @article{FouMitNeeRaj-RMP-01, - author = {W. M. C. Foulkes and L. Mitas and R. J. Needs and G. Rajagopal}, - title = "{Quantum Monte Carlo simulations of solids}", - journal = {Rev. Mod. Phys.}, - pages = {33}, - year = {2001}, - volume = {{73}} -} + Author = {W. M. C. Foulkes and L. Mitas and R. J. Needs and G. Rajagopal}, + Journal = {Rev. Mod. Phys.}, + Pages = {33}, + Title = {{Quantum Monte Carlo simulations of solids}}, + Volume = {{73}}, + Year = {2001}} -% topology of Laplacian of intracule and extracule @article{FraDurMes-JCP-97, -author = {X. Fradera and M. Duran and J. Mestres}, -journal = {J. Chem. Phys.}, -volume = {107}, -pages = {3576}, -year = {1997}, -} + Author = {X. Fradera and M. Duran and J. Mestres}, + Journal = {J. Chem. Phys.}, + Pages = {3576}, + Volume = {107}, + Year = {1997}} -% @article{FraFilAmo-JCTC-12, - author = {F. Fracchia and C. Filippi and C. Amovilli}, - title = {Size-extensive wave functions for quantum Monte Carlo: A linear scaling generalized valence bond approach}, - journal = {J. Chem. Theory Comput.}, - volume = {8}, - pages = {1943}, - year = {2012} -} + Author = {F. Fracchia and C. Filippi and C. Amovilli}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1943}, + Title = {Size-extensive wave functions for quantum Monte Carlo: A linear scaling generalized valence bond approach}, + Volume = {8}, + Year = {2012}} -@misc{FraLupTou-JJJ-XX, - author = {O. Franck and E. Luppi and J. Toulouse}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {}, - note = {unpublished} -} - -@article{FraMusLupTou-JCP-15, -author = {O. Franck and B. Mussard and E. Luppi and J. Toulouse}, -title = {Basis convergence of range-separated density-functional theory}, -journal = {J. Chem. Phys.}, -volume = {142}, -pages = {074107}, -year = {2015} -} -%doi ={http://dx.doi.org/10.1063/1.4907920} - -@misc{FraMusLupTou-JJJ-XX, - author = {O. Franck and B. Mussard and E. Luppi and J. Toulouse}, - note = {Basis convergence of range-separated density-functional theory, arXiv:1412.2613, to appear in J. Chem. Phys. } -} - -@misc{FraMusLupTou-JJJ-XX-note1, - note = {Note that the partial-wave expansion of any {\it odd} power of $r_{12}$ contains an infinite number of terms. In contrast, the partial-wave expansion of any {\it even} power of $r_{12}$ terminates at a finite $\ell$.} -} -@misc{FraMusLupTou-JJJ-XX-note2, - note = {For a discussion of angular and radial correlation and the shape of the correlation hole in the He atom with the long-range interaction, see Ref.~\onlinecite{PolColLeiStoWerSav-IJQC-03}.} -} -@misc{FraMusLupTou-JJJ-XX-note3, - note = {For $\mu=1$ the difference between the long-range MP2 correlation energies for $X=5$ and $X=6$ is still as small as about 0.2 mhartree.} -} -@misc{FraMusLupTou-JJJ-XX-note4, - note = {For $r_1=r_2$, $f\lr_\ell >0$ for $\ell=0$ and $f\lr_\ell <0$ for $\ell \geq 1$.} -} -% Hylleraas-type wave function calculations on He isoelectronic series @article{FreHuxMor-PRA-84, - author = "{D. E. Freund, B. D. Huxtable, and J. D. Morgan III}", - journal = {Phys. Rev. A}, - volume = {29}, - pages = {980}, - year = {1984} -} + Author = {{D. E. Freund, B. D. Huxtable, and J. D. Morgan III}}, + Journal = {Phys. Rev. A}, + Pages = {980}, + Volume = {29}, + Year = {1984}} -% @article{FreLev-JCP-82, -author = {Karl F. Freed and Mel Levy}, -title = {Direct first principles algorithm for the universal electron density functional}, -publisher = {AIP}, -year = {1982}, -journal = {The Journal of Chemical Physics}, -volume = {77}, -number = {1}, -pages = {396-398}, -keywords = {ALGORITHMS; ELECTRON DENSITY; FUNCTIONALS; SERIES EXPANSION; WAVE FUNCTIONS; GROUND STATES}, -url = {http://link.aip.org/link/?JCP/77/396/1} -} + Author = {Karl F. Freed and Mel Levy}, + Journal = {The Journal of Chemical Physics}, + Keywords = {ALGORITHMS; ELECTRON DENSITY; FUNCTIONALS; SERIES EXPANSION; WAVE FUNCTIONS; GROUND STATES}, + Number = {1}, + Pages = {396-398}, + Publisher = {AIP}, + Title = {Direct first principles algorithm for the universal electron density functional}, + Url = {http://link.aip.org/link/?JCP/77/396/1}, + Volume = {77}, + Year = {1982}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/77/396/1}} -%CC RPA on ueg @article{Fre-PRB-77, - author = {D. L. Freeman}, - journal = {Phys. Rev. B}, - pages = {5512}, - year = {1977}, - volume = {{15}} -} + Author = {D. L. Freeman}, + Journal = {Phys. Rev. B}, + Pages = {5512}, + Volume = {{15}}, + Year = {1977}} -% DFT+NEVPT2 @article{FroCimJen-PRA-10, - author = {E. Fromager and R. Cimiraglia and H. J. Aa. Jensen}, - journal = {Phys. Rev. A}, - volume = {81}, - pages = {024502}, - year = {2010} -} + Author = {E. Fromager and R. Cimiraglia and H. J. Aa. Jensen}, + Journal = {Phys. Rev. A}, + Pages = {024502}, + Volume = {81}, + Year = {2010}} @article{Fro-JCP-11, -author = {E. Fromager}, -journal = {J. Chem. Phys.}, -volume = {135}, -pages = {244106}, -year = {2011} -} + Author = {E. Fromager}, + Journal = {J. Chem. Phys.}, + Pages = {244106}, + Volume = {135}, + Year = {2011}} @article{FroJen-JCP-11, -author = {E. Fromager and H. J. Aa. Jensen}, -journal = {J. Chem. Phys.}, -volume = {135}, -pages = {034116}, -year = {2011} -} + Author = {E. Fromager and H. J. Aa. Jensen}, + Journal = {J. Chem. Phys.}, + Pages = {034116}, + Volume = {135}, + Year = {2011}} -% RSHDFT+RSPT - @article{FroJen-PRA-08, - author = {E. Fromager and H. J. Aa. Jensen}, - journal = {Phys. Rev. A}, - volume = {78}, - pages = {022504}, - year = {2008} -} +@article{FroJen-PRA-08, + Author = {E. Fromager and H. J. Aa. Jensen}, + Journal = {Phys. Rev. A}, + Pages = {022504}, + Volume = {78}, + Year = {2008}} -% LR MCSCF+DFT @misc{FroKneJen-ARX-12, - author = {Emmanuel Fromager and Stefan Knecht and H. J. Aa. Jensen}, -note={\url{http://fr.arxiv.org/abs/1211.4829v1}} -} + Author = {Emmanuel Fromager and Stefan Knecht and H. J. Aa. Jensen}, + Note = {\url{http://fr.arxiv.org/abs/1211.4829v1}}} -% TD-MC-DFT @article{FroKneJen-JCP-13, - author = {E. Fromager and S. Knecht and H. J. Aa. Jensen}, - title = "{Multi-configuration time-dependent density-functional theory based on range separation}", - journal = {J. Chem. Phys.}, - volume = {138}, - pages = {084101}, - year = {2013} -} -% MCSCF+DFT -@article{FroReaWahWahJen-JCP-09, - author = {E. Fromager and F. R\'eal and P. W{\aa}hlin and U. Wahlgren and H. J. Aa. Jensen}, - journal = {J. Chem. Phys.}, - volume = {131}, - pages = {054107}, - year = {2009} -} -% MCSCF+DFT -@article{FroTouJen-JCP-07, - author = {E. Fromager and J. Toulouse and H. J. Aa. Jensen}, - title = {On the universality of the long-/short-range separation in multiconfigurational density-functional theory}, - journal = {J. Chem. Phys.}, - volume = {126}, - pages = {074111}, - year = {2007} -} -% ACFD DFT -@article{FucGon-PRB-02, - author = {M. Fuchs and X. Gonze}, - journal = {Phys. Rev. B}, - volume = {65}, - pages = {235109}, - year = {2002}, -} + Author = {E. Fromager and S. Knecht and H. J. Aa. Jensen}, + Journal = {J. Chem. Phys.}, + Pages = {084101}, + Title = {{Multi-configuration time-dependent density-functional theory based on range separation}}, + Volume = {138}, + Year = {2013}} -@ARTICLE{FucNiqGonBur-JCP-05, - author = {Fuchs, M. and Niquet, Y. M. and Gonze, X. and Burke, K.}, - title = {Describing static correlation in bond dissociation by Kohn-Sham density - functional theory}, - journal = {J. Chem. Phys.}, - year = {2005}, - volume = {122}, - pages = {094116}, - abstract = {We show that density functional theory within the RPA (random phase +@article{FroReaWahWahJen-JCP-09, + Author = {E. Fromager and F. R\'eal and P. W{\aa}hlin and U. Wahlgren and H. J. Aa. Jensen}, + Journal = {J. Chem. Phys.}, + Pages = {054107}, + Volume = {131}, + Year = {2009}} + +@article{FucGon-PRB-02, + Author = {M. Fuchs and X. Gonze}, + Journal = {Phys. Rev. B}, + Pages = {235109}, + Volume = {65}, + Year = {2002}} + +@article{FucNiqGonBur-JCP-05, + Abstract = {We show that density functional theory within the RPA (random phase approximation for the exchange-correlation energy) provides a correct description of bond dissociation in H2 in a spin-restricted Kohn-<96>Sham formalism, i.e., without artificial symmetry breaking. We present @@ -5106,4499 +3752,3440 @@ note={\url{http://fr.arxiv.org/abs/1211.4829v1}} in adiabatic linear response theory. Further analyzing the H2 dissociation limit we show that the RPA + X is not size consistent, in contrast to the RPA.}, - doi = {10.1063/1.1858371} -} + Author = {Fuchs, M. and Niquet, Y. M. and Gonze, X. and Burke, K.}, + Doi = {10.1063/1.1858371}, + Journal = {J. Chem. Phys.}, + Pages = {094116}, + Title = {Describing static correlation in bond dissociation by Kohn-Sham density functional theory}, + Volume = {122}, + Year = {2005}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.1858371}} -% RPA @article{FukIwaSaw-PR-64, - author = {N. Fukuda and F. Iwamoto and K. Sawada}, - journal = {Phys. Rev.}, - volume = {135}, - pages = {A932}, - year = {1964} -} + Author = {N. Fukuda and F. Iwamoto and K. Sawada}, + Journal = {Phys. Rev.}, + Pages = {A932}, + Volume = {135}, + Year = {1964}} -%Fulde @book{Ful-BOOK-93, - author = {P. Fulde}, - title = {Electron Correlations in Molecules and Solids}, - year = {1993}, - publisher = {Springer}, - address = {Berlin} -} + Address = {Berlin}, + Author = {P. Fulde}, + Publisher = {Springer}, + Title = {Electron Correlations in Molecules and Solids}, + Year = {1993}} -% response theory @article{Fur-JCP-01, - author = {F. Furche}, - journal = {J. Chem. Phys.}, - volume = {114}, - pages = {5982}, - year = {2001} -} + Author = {F. Furche}, + Journal = {J. Chem. Phys.}, + Pages = {5982}, + Volume = {114}, + Year = {2001}} -% RPA Delta ZPE @article{Fur-JCP-08, - author = {F. Furche}, - journal = {J. Chem. Phys.}, - volume = {129}, - pages = {114105}, - year = {2008} -} -# metaGGA + Author = {F. Furche}, + Journal = {J. Chem. Phys.}, + Pages = {114105}, + Volume = {129}, + Year = {2008}} + @article{FurPer-JCP-06, -author = {F. Furche and J. P. Perdew}, -journal = {J. Chem. Phys.}, -volume = {124}, -pages = {044103}, -year = {2006} -} + Author = {F. Furche and J. P. Perdew}, + Journal = {J. Chem. Phys.}, + Pages = {044103}, + Volume = {124}, + Year = {2006}} -% @article{Fur-PRA-04, -author = {Filipp Furche}, -title = {Towards a practical pair density-functional theory for many-electron systems}, -publisher = {APS}, -year = {2004}, -journal = {Physical Review A (Atomic, Molecular, and Optical Physics)}, -volume = {70}, -number = {2}, -eid = {022514}, -numpages = {10}, -pages = {022514}, -keywords = {density functional theory; HF calculations; boson systems; electron pairs; ground states; Schrodinger equation}, -url = {http://link.aps.org/abstract/PRA/v70/e022514} -} + Author = {Filipp Furche}, + Eid = {022514}, + Journal = {Physical Review A (Atomic, Molecular, and Optical Physics)}, + Keywords = {density functional theory; HF calculations; boson systems; electron pairs; ground states; Schrodinger equation}, + Number = {2}, + Numpages = {10}, + Pages = {022514}, + Publisher = {APS}, + Title = {Towards a practical pair density-functional theory for many-electron systems}, + Url = {http://link.aps.org/abstract/PRA/v70/e022514}, + Volume = {70}, + Year = {2004}, + Bdsk-Url-1 = {http://link.aps.org/abstract/PRA/v70/e022514}} -% RPA @article{Fur-PRB-01, - author = {F. Furche}, - journal = {Phys. Rev. B}, - volume = {64}, - pages = {195120}, - year = {2001}, -} + Author = {F. Furche}, + Journal = {Phys. Rev. B}, + Pages = {195120}, + Volume = {64}, + Year = {2001}} -% review TDDFT @incollection{FurRap-INC-05, - author = {F. Furche and D. Rappoport}, - title = {Density functional methods for excited states: equilibrium structure and electronic spectra}, - booktitle = {Computational Photochemistry}, - series = {Theoretical and Computational Chemistry, Vol. 16}, - editor = {M. Olivucci}, - publisher = {Elsevier}, - address = {Amsterdam}, - pages = {93-128}, - year = {2005} - } + Address = {Amsterdam}, + Author = {F. Furche and D. Rappoport}, + Booktitle = {Computational Photochemistry}, + Editor = {M. Olivucci}, + Pages = {93-128}, + Publisher = {Elsevier}, + Series = {Theoretical and Computational Chemistry, Vol. 16}, + Title = {Density functional methods for excited states: equilibrium structure and electronic spectra}, + Year = {2005}} -% ACFD DFT @article{FurVoo-JCP-05, - author = {F. Furche and T. Van Voorhis}, - title = {Fluctuation-dissipation theorem density-functional theory}, - journal = {J. Chem. Phys.}, - volume = {122}, - pages = {164106}, - year = {2005} -} + Author = {F. Furche and T. Van Voorhis}, + Journal = {J. Chem. Phys.}, + Pages = {164106}, + Title = {Fluctuation-dissipation theorem density-functional theory}, + Volume = {122}, + Year = {2005}} + @article{GagTruLiCarHoyBa-ACR-17, -author = "{L. Gagliardi, D. G. Truhlar, G. Li Manni, R. K. Carlson, C. E. Hoyer, and J. Lucas Bao}", -journal = {Acc. Chem. Res.}, -volume = {50}, -pages = {66}, -year = {2017} -} + Author = {{L. Gagliardi, D. G. Truhlar, G. Li Manni, R. K. Carlson, C. E. Hoyer, and J. Lucas Bao}}, + Journal = {Acc. Chem. Res.}, + Pages = {66}, + Volume = {50}, + Year = {2017}} -% VB book @book{Gal-BOOK-02, - author = {G. A. Gallup}, - title = {Valence Bond Methods: Theory and applications}, - year = {2002}, - publisher = {Cambridge University Press} -} + Author = {G. A. Gallup}, + Publisher = {Cambridge University Press}, + Title = {Valence Bond Methods: Theory and applications}, + Year = {2002}} -% intracule of Be @article{GalBueSar-CPL-03a, - author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, - journal = {Chem. Phys. Lett.}, - volume = {378}, - pages = {330}, - year = {2003} -} + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {Chem. Phys. Lett.}, + Pages = {330}, + Volume = {378}, + Year = {2003}} -% intracule of He @article{GalBueSar-CPL-03, - author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, - journal = {Chem. Phys. Lett.}, - volume = {370}, - pages = {327}, - year = {2003} -} + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {Chem. Phys. Lett.}, + Pages = {327}, + Volume = {370}, + Year = {2003}} -% energy-optimized wave functions are better than variance-optimized wave functions @article{GalBueSar-JCP-01, - author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, - title = {}, - journal = {J. Chem. Phys.}, - volume = {115}, - pages = {1166}, - year = {2001} -} + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {J. Chem. Phys.}, + Pages = {1166}, + Volume = {115}, + Year = {2001}} -% Intracules in VMC for Be @article{GalBueSar-JCP-02, - author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, - journal = {J. Chem. Phys.}, - volume = {117}, - pages = {6071}, - year = {2002} -} + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {J. Chem. Phys.}, + Pages = {6071}, + Volume = {117}, + Year = {2002}} -% Intracules in VMC for Be series @article{GalBueSar-JCP-03, - author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, - journal = {J. Chem. Phys.}, - volume = {118}, - pages = {6858}, - year = {2003} -} + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {J. Chem. Phys.}, + Pages = {6858}, + Volume = {118}, + Year = {2003}} -% Intracules in VMC for B series @article{GalBueSar-JCP-05a, - author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, - journal = {J. Chem. Phys.}, - volume = {123}, - pages = {034302}, - year = {2005} -} + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {J. Chem. Phys.}, + Pages = {034302}, + Volume = {123}, + Year = {2005}} -% Intracules in VMC for B series @article{GalBueSar-JCP-05, - author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, - journal = {J. Chem. Phys.}, - volume = {122}, - pages = {154307}, - year = {2005} -} + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {J. Chem. Phys.}, + Pages = {154307}, + Volume = {122}, + Year = {2005}} -% Intracules in VMC for Be series @article{GalBueSar-JCP-99, - author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, - journal = {J. Chem. Phys.}, - volume = {111}, - pages = {10903}, - year = {1999} -} + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {J. Chem. Phys.}, + Pages = {10903}, + Volume = {111}, + Year = {1999}} -% Intracules in VMC for Li @article{GalBueSar-PRA-00, - author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, - journal = {Phys. Rev. A}, - volume = {61}, - pages = {052505}, - year = {2000} -} + Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa}, + Journal = {Phys. Rev. A}, + Pages = {052505}, + Volume = {61}, + Year = {2000}} -% Slater cusp - @article{GalHanCohCha-CPL-05, - author = {P. T. A. Galek and N. C. Handy and A. J. Cohen and G. K.-L. Chan}, - journal = {Chem. Phys. Lett.}, - volume = {404}, - pages = {156}, - year = {2005} -} +@article{GalHanCohCha-CPL-05, + Author = {P. T. A. Galek and N. C. Handy and A. J. Cohen and G. K.-L. Chan}, + Journal = {Chem. Phys. Lett.}, + Pages = {156}, + Volume = {404}, + Year = {2005}} -% QMC @article{GalHanLes-MP-06, - author = "{P. T. A. Galek, N. C. Handy, and W. A. Lester Jr}", - journal = {Mol. Phys.}, - volume = {104}, - pages = {3069}, - year = {2006} -} + Author = {{P. T. A. Galek, N. C. Handy, and W. A. Lester Jr}}, + Journal = {Mol. Phys.}, + Pages = {3069}, + Volume = {104}, + Year = {2006}} -% @article{GamCatGra-PRC-09, - author = {D. Gambacurta and F. Catara and M. Grasso}, - title = "{Self-consistent extension of random-phase approximation enlarged beyond particle-hole configurations}", - journal = {Phys. Rev. C}, - pages = {014303}, - year = {2009}, - volume = {80} -} - -% -@article{GarAppGasBenFerPaqPraAssReiTouBarRenDavMalVerCafLooGinSce-JCTC-19, - author = "{Y. Garniron, T. Applencourt, K. Gasperich, A. Benali, A. Fert\'e, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J.-P. Malrieu, M. V\'eril, M. Caffarel, P.-F. Loos, E. Giner, and A. Scemama}", - title = {Quantum Package 2.0: An open-source determinant-driven suite of programs}, - journal = {J. Chem. Theory Comput.}, - volume = {15}, - pages = {3591}, - year = {2019}, - doi = {10.1021/acs.jctc.9b00176} -} -@misc{GarAppGasBenFerPaqPraAssReiTouBarRenDavMalVerCafLooGinSce-JJJ-XX, - author = {Y. Garniron and T. Applencourt and K. Gasperich and A. Benali and A. Fert\'e and J. Paquier and B. Pradines and R. Assaraf and P. Reinhardt and J. Toulouse and P. Barbaresco and N. Renon and G. David and J.-P. Malrieu and M. V\'eril and M. Caffarel and P.-F. Loos and E. Giner and A. Scemama}, - note = {Quantum Package 2.0: An open-source determinant-driven suite of programs, {\it submitted to J. Chem. Theory Comput.}, \href{https://arxiv.org/abs/1902.08154}{arXiv:1902.08154}} -} + Author = {D. Gambacurta and F. Catara and M. Grasso}, + Journal = {Phys. Rev. C}, + Pages = {014303}, + Title = {{Self-consistent extension of random-phase approximation enlarged beyond particle-hole configurations}}, + Volume = {80}, + Year = {2009}} @article{GarBulHenScu-JCP-15, -author = {Alejandro J. Garza and Ireneusz W. Bulik and Thomas M. Henderson and Gustavo E. Scuseria}, -journal = {J. Chem. Phys.}, -volume = {142}, -pages = {044109}, -year = {2015} -} + Author = {Alejandro J. Garza and Ireneusz W. Bulik and Thomas M. Henderson and Gustavo E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {044109}, + Volume = {142}, + Year = {2015}} -% @article{GarBulHenScu-PCCP-15, - author = {A. J. Garza and I. W. Bulik and T. M. Henderson and G. E. Scuseria}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {17}, - pages = {22412}, - year = {2015} -} + Author = {A. J. Garza and I. W. Bulik and T. M. Henderson and G. E. Scuseria}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {22412}, + Volume = {17}, + Year = {2015}} @article{GarBulSouSunPerScu-MP-16, -author = "{A. J. Garza, I. W. Bulik, A. G. Sousa Alencar, J. Sun, J. P. Perdew, and G. E. Scuseria}", -journal = {Mol. Phys.}, -volume = {114}, -pages = {997}, -year = {2016} -} + Author = {{A. J. Garza, I. W. Bulik, A. G. Sousa Alencar, J. Sun, J. P. Perdew, and G. E. Scuseria}}, + Journal = {Mol. Phys.}, + Pages = {997}, + Volume = {114}, + Year = {2016}} @article{GarJimScu-JCP-13, -author = {Alejandro J. Garza and Carlos A. Jim\'enez-Hoyos and Gustavo E. Scuseria}, -journal = {J. Chem. Phys.}, -volume = {138}, -pages = {134102}, -year = {2013} -} + Author = {Alejandro J. Garza and Carlos A. Jim\'enez-Hoyos and Gustavo E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {134102}, + Volume = {138}, + Year = {2013}} @misc{Gaussian-PROG-03, -author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and -M. A. Robb and J. R. Cheeseman and Montgomery, Jr., J. A. and T. Vreven and -K. N. Kudin and J. C. Burant and J. M. Millam and S. S. Iyengar and J. Tomasi and -V. Barone and B. Mennucci and M. Cossi and G. Scalmani and N. Rega and -G. A. Petersson and H. Nakatsuji and M. Hada and M. Ehara and K. Toyota and -R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and -H. Nakai and M. Klene and X. Li and J. E. Knox and H. P. Hratchian and J. B. Cross and -V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and -O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and -P. Y. Ayala and K. Morokuma and G. A. Voth and P. Salvador and J. J. Dannenberg and -V. G. Zakrzewski and S. Dapprich and A. D. Daniels and M. C. Strain and -O. Farkas and D. K. Malick and A. D. Rabuck and K. Raghavachari and -J. B. Foresman and J. V. Ortiz and Q. Cui and A. G. Baboul and S. Clifford and -J. Cioslowski and B. B. Stefanov and G. Liu and A. Liashenko and P. Piskorz and -I. Komaromi and R. L. Martin and D. J. Fox and T. Keith and M. A. Al-Laham and -C. Y. Peng and A. Nanayakkara and M. Challacombe and P. M. W. Gill and -B. Johnson and W. Chen and M. W. Wong and C. Gonzalez and J. A. Pople}, -title = {Gaussian 03, \uppercase{R}evision \uppercase{C}.02}, -note = {\uppercase{G}aussian, Inc., Wallingford, CT, 2004}, -} -@misc{Gaussian-PROG-09, -author="M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and B. Mennucci and G. A. Petersson and H. Nakatsuji and M. Caricato and X. Li and H. P. Hratchian and A. F. Izmaylov and J. Bloino and G. Zheng and J. L. Sonnenberg and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. Bearpark and J. J. Heyd and E. Brothers and K. N. Kudin and V. N. Staroverov and R. Kobayashi and J. Normand and K. Raghavachari and A. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and N. Rega and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and R. L. Martin and K. Morokuma and V. G. Zakrzewski and G. A. Voth and P. Salvador and J. J. Dannenberg and S. Dapprich and A. D. Daniels and Ö. Farkas and J. B. Foresman and J. V. Ortiz and J. Cioslowski and D. J. Fox", -title="Gaussian~09 {R}evision {A}.1", -note="\uppercase{G}aussian Inc. Wallingford CT 2009" -} -% correlation energy of ueg + Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and Montgomery, Jr., J. A. and T. Vreven and K. N. Kudin and J. C. Burant and J. M. Millam and S. S. Iyengar and J. Tomasi and V. Barone and B. Mennucci and M. Cossi and G. Scalmani and N. Rega and G. A. Petersson and H. Nakatsuji and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and M. Klene and X. Li and J. E. Knox and H. P. Hratchian and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and P. Y. Ayala and K. Morokuma and G. A. Voth and P. Salvador and J. J. Dannenberg and V. G. Zakrzewski and S. Dapprich and A. D. Daniels and M. C. Strain and O. Farkas and D. K. Malick and A. D. Rabuck and K. Raghavachari and J. B. Foresman and J. V. Ortiz and Q. Cui and A. G. Baboul and S. Clifford and J. Cioslowski and B. B. Stefanov and G. Liu and A. Liashenko and P. Piskorz and I. Komaromi and R. L. Martin and D. J. Fox and T. Keith and M. A. Al-Laham and C. Y. Peng and A. Nanayakkara and M. Challacombe and P. M. W. Gill and B. Johnson and W. Chen and M. W. Wong and C. Gonzalez and J. A. Pople}, + Note = {\uppercase{G}aussian, Inc., Wallingford, CT, 2004}, + Title = {Gaussian 03, \uppercase{R}evision \uppercase{C}.02}} + +@misc{Gaussian-PROG-09, + Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and B. Mennucci and G. A. Petersson and H. Nakatsuji and M. Caricato and X. Li and H. P. Hratchian and A. F. Izmaylov and J. Bloino and G. Zheng and J. L. Sonnenberg and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. Bearpark and J. J. Heyd and E. Brothers and K. N. Kudin and V. N. Staroverov and R. Kobayashi and J. Normand and K. Raghavachari and A. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and N. Rega and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and R. L. Martin and K. Morokuma and V. G. Zakrzewski and G. A. Voth and P. Salvador and J. J. Dannenberg and S. Dapprich and A. D. Daniels and {\"O}. Farkas and J. B. Foresman and J. V. Ortiz and J. Cioslowski and D. J. Fox}, + Note = {\uppercase{G}aussian Inc. Wallingford CT 2009}, + Title = {Gaussian~09 {R}evision {A}.1}} + @article{GelBru-PR-57, - author = {M. Gell-Mann and K. A. Brueckner}, - title = {Correlation Energy of an Electron Gas at High Density}, - journal = {Phys. Rev.}, - volume = {{106}}, - pages = {364}, - year = {1957}, -} + Author = {M. Gell-Mann and K. A. Brueckner}, + Journal = {Phys. Rev.}, + Pages = {364}, + Title = {Correlation Energy of an Electron Gas at High Density}, + Volume = {{106}}, + Year = {1957}} -% First-order response function of the uniform electron gas;limit for large k @article{GelTay-CJP-70a, - author = {D. J. W. Geldart and R. Taylor}, - title = {}, - journal = {Can. J. Phys.}, - pages = {167}, - year = {1970}, - volume = {{48}} -} + Author = {D. J. W. Geldart and R. Taylor}, + Journal = {Can. J. Phys.}, + Pages = {167}, + Volume = {{48}}, + Year = {1970}} -% First-order response function of the uniform electron gas @article{GelTay-CJP-70, - author = {D. J. W. Geldart and R. Taylor}, - title = {}, - journal = {Can. J. Phys.}, - pages = {155}, - year = {1970}, - volume = {{48}} -} + Author = {D. J. W. Geldart and R. Taylor}, + Journal = {Can. J. Phys.}, + Pages = {155}, + Volume = {{48}}, + Year = {1970}} -% local-field factor @article{GelVos-CJP-66, - author = {D. J. W. Geldart and S. H. Vosko}, - title = {}, - journal = {Can. J. Phys.}, - pages = {2137}, - year = {1966}, - volume = {{44}} -} + Author = {D. J. W. Geldart and S. H. Vosko}, + Journal = {Can. J. Phys.}, + Pages = {2137}, + Volume = {{44}}, + Year = {1966}} -% RSHX @article{GerAng-CPL-05a, - author = {I. C. Gerber and J. G. \'Angy\'an}, - journal = {Chem. Phys. Lett.}, - volume = {415}, - pages = {100}, - year = {2005} -} + Author = {I. C. Gerber and J. G. \'Angy\'an}, + Journal = {Chem. Phys. Lett.}, + Pages = {100}, + Volume = {415}, + Year = {2005}} -% RSH+MP2 on Be2, etc... @article{GerAng-CPL-05b, - author = {I. C. Gerber and J. G. \'Angy\'an}, - journal = {Chem. Phys. Lett.}, - volume = {416}, - pages = {370}, - year = {2005} -} + Author = {I. C. Gerber and J. G. \'Angy\'an}, + Journal = {Chem. Phys. Lett.}, + Pages = {370}, + Volume = {416}, + Year = {2005}} -%RSH @article{GerAng-CPL-05, - author = {I. Gerber and J. G. \'Angy\'an}, - journal = {Chem. Phys. Lett.}, - year = {2005}, - pages = {100}, - volume = {415} -} + Author = {I. Gerber and J. G. \'Angy\'an}, + Journal = {Chem. Phys. Lett.}, + Pages = {100}, + Volume = {415}, + Year = {2005}} -% @article{GerAng-JCP-07, - author = {I. C. Gerber and J. G. \'Angy\'an}, - journal = {J. Chem. Phys.}, - volume = {126}, - pages = {044103}, - year = {2007} -} + Author = {I. C. Gerber and J. G. \'Angy\'an}, + Journal = {J. Chem. Phys.}, + Pages = {044103}, + Volume = {126}, + Year = {2007}} -% RSHX for solids @article{GerAngMarKre-JCP-07, - author = {I. C. Gerber and J. G. \'Angy\'an and M. Marsman and G. Kresse}, - journal = {J. Chem. Phys.}, - volume = {127}, - pages = {054101}, - year = {2007} -} + Author = {I. C. Gerber and J. G. \'Angy\'an and M. Marsman and G. Kresse}, + Journal = {J. Chem. Phys.}, + Pages = {054101}, + Volume = {127}, + Year = {2007}} -%MP2+DFT @misc{GerAngSavTou-JJJ-XX, - author = {I. Gerber and J. G. \'Angy\'an and A. Savin and J. Toulouse}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {{}}, - note = {in preparation} -} - + Author = {I. Gerber and J. G. \'Angy\'an and A. Savin and J. Toulouse}, + Note = {in preparation}, + Volume = {{}}} @article{ghosh:2976, -author = {Swapan K. Ghosh and Max Berkowitz}, -title = {A classical fluid-like approach to the density-functional formalism of many-electron systems}, -publisher = {AIP}, -year = {1985}, -journal = {The Journal of Chemical Physics}, -volume = {83}, -number = {6}, -pages = {2976-2983}, -keywords = {HYDRODYNAMICS; QUANTUM MECHANICS; FUNCTIONALS; CORRELATION FUNCTIONS; ELECTRONIC STRUCTURE; ELECTRON CORRELATION}, -url = {http://link.aip.org/link/?JCP/83/2976/1} -} + Author = {Swapan K. Ghosh and Max Berkowitz}, + Journal = {The Journal of Chemical Physics}, + Keywords = {HYDRODYNAMICS; QUANTUM MECHANICS; FUNCTIONALS; CORRELATION FUNCTIONS; ELECTRONIC STRUCTURE; ELECTRON CORRELATION}, + Number = {6}, + Pages = {2976-2983}, + Publisher = {AIP}, + Title = {A classical fluid-like approach to the density-functional formalism of many-electron systems}, + Url = {http://link.aip.org/link/?JCP/83/2976/1}, + Volume = {83}, + Year = {1985}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/83/2976/1}} -% @article{GhoPar-JCP-85, -author = {Swapan K. Ghosh and Robert G. Parr}, -title = {Density-determined orthonormal orbital approach to atomic energy functionals[sup a)]}, -publisher = {AIP}, -year = {1985}, -journal = {The Journal of Chemical Physics}, -volume = {82}, -number = {7}, -pages = {3307-3315}, -keywords = {ELECTRONIC STRUCTURE; FUNCTIONALS; DENSITY MATRIX; ATOMS; WAVE FUNCTIONS}, -url = {http://link.aip.org/link/?JCP/82/3307/1} -} - - + Author = {Swapan K. Ghosh and Robert G. Parr}, + Journal = {The Journal of Chemical Physics}, + Keywords = {ELECTRONIC STRUCTURE; FUNCTIONALS; DENSITY MATRIX; ATOMS; WAVE FUNCTIONS}, + Number = {7}, + Pages = {3307-3315}, + Publisher = {AIP}, + Title = {Density-determined orthonormal orbital approach to atomic energy functionals[sup a)]}, + Url = {http://link.aip.org/link/?JCP/82/3307/1}, + Volume = {82}, + Year = {1985}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/82/3307/1}} @article{GidPapGro-PRL-02, - author = {N. I. Gidopoulos and P. G. Papaconstantinou and E. K. U. Gross}, - journal = {Phys. Rev. Lett.}, - volume = {88}, - pages = {033003}, - year = {2002} -} -% TDDFT fails for homolytic dissociation -@article{GieBae-CPL-08, - author = {K. J. H. Giesbertz and E. J. Baerends}, - journal = {Chem. Phys. Lett.}, - volume = {461}, - pages = {338}, - year = {2008}, -} + Author = {N. I. Gidopoulos and P. G. Papaconstantinou and E. K. U. Gross}, + Journal = {Phys. Rev. Lett.}, + Pages = {033003}, + Volume = {88}, + Year = {2002}} + +@article{GieBae-CPL-08, + Author = {K. J. H. Giesbertz and E. J. Baerends}, + Journal = {Chem. Phys. Lett.}, + Pages = {338}, + Volume = {461}, + Year = {2008}} -% TDDMFT @article{GieBaeGri-PRL-08, - author = {K. J. H. Giesbertz and E. J. Baerends and O. V. Gritsenko}, - journal = {Phys. Rev. Lett.}, - volume = {101}, - pages = {033004}, - year = {2008} -} + Author = {K. J. H. Giesbertz and E. J. Baerends and O. V. Gritsenko}, + Journal = {Phys. Rev. Lett.}, + Pages = {033004}, + Volume = {101}, + Year = {2008}} @article{GieLee-JCP-13b, -author = "{K. J. H. Giesbertz and R. van Leeuwen}", -journal = {J. Chem. Phys.}, -volume = {139}, -pages = {104110}, -year = {2013} -} + Author = {{K. J. H. Giesbertz and R. van Leeuwen}}, + Journal = {J. Chem. Phys.}, + Pages = {104110}, + Volume = {139}, + Year = {2013}} @article{GieLee-JCP-13, -author = "{K. J. H. Giesbertz and R. van Leeuwen}", -journal = {J. Chem. Phys.}, -volume = {139}, -pages = {104109}, -year = {2013} -} + Author = {{K. J. H. Giesbertz and R. van Leeuwen}}, + Journal = {J. Chem. Phys.}, + Pages = {104109}, + Volume = {139}, + Year = {2013}} -% TD-DMFT @article{GiePerGriBae-JCP-09, -author = {K. J. H. Giesbertz and K. Pernal and O. V. Gritsenko and E. J. Baerends}, -journal = {J. Chem. Phys.}, -volume = {130}, -pages = {114104}, -year = {2009} -} + Author = {K. J. H. Giesbertz and K. Pernal and O. V. Gritsenko and E. J. Baerends}, + Journal = {J. Chem. Phys.}, + Pages = {114104}, + Volume = {130}, + Year = {2009}} -%Attenuated Coulomb operator @article{GilAda-CPL-96, - author = {P. M. W Gill and R. D. Adamson}, - title = {}, - journal = {Chem. Phys. Lett.}, - pages = {105}, - year = {1996}, - volume = {{261}} -} + Author = {P. M. W Gill and R. D. Adamson}, + Journal = {Chem. Phys. Lett.}, + Pages = {105}, + Volume = {{261}}, + Year = {1996}} -%CI+DF coupling @article{GilAdaPop-MP-96, - author = {P. M. W. Gill and R. D. Adamson and J. A. Pople}, - title = {}, - journal = {Mol. Phys.}, - volume = {88}, - pages = {1005}, - year = {1996}, -} + Author = {P. M. W. Gill and R. D. Adamson and J. A. Pople}, + Journal = {Mol. Phys.}, + Pages = {1005}, + Volume = {88}, + Year = {1996}} -% Delat SCF method with maximum overlap @article{GilBesGil-JPCA-08, - author = {A. T. B. Gilbert and N. A. Besley and P. M. W. Gill}, - journal = {J. Phys. Chem. A}, - volume = {112}, - pages = {13164}, - year = {2008} -} + Author = {A. T. B. Gilbert and N. A. Besley and P. M. W. Gill}, + Journal = {J. Phys. Chem. A}, + Pages = {13164}, + Volume = {112}, + Year = {2008}} -% a lot of intracules, correlation energy models @article{GilCriOneBes-PCCP-06, - author = {P. M. W. Gill and D. L. Crittenden and D. P. O’Neill and N. A. Besley}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {8}, - pages = {15}, - year = {2006} -} + Author = {P. M. W. Gill and D. L. Crittenden and D. P. O'Neill and N. A. Besley}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {15}, + Volume = {8}, + Year = {2006}} -% Coulomb and exchange intracules @article{GilLeeNarAda-JMS-00, - author = {P. M. W. Gill and A.M. Lee and N. Nair and R.D. Adamson}, - journal = {J. Mol. Struct. (Theochem)}, - volume = {506}, - pages = {303}, - year = {2000} -} + Author = {P. M. W. Gill and A.M. Lee and N. Nair and R.D. Adamson}, + Journal = {J. Mol. Struct. (Theochem)}, + Pages = {303}, + Volume = {506}, + Year = {2000}} -% Wigner intracules @article{GilOneBes-TCA-03, - author = {P. M. W. Gill and Darragh O'Neill and N. A. Besley}, - journal = {Theor. Chim. Acc.}, - volume = {109}, - pages = {241}, - year = {2003} -} + Author = {P. M. W. Gill and Darragh O'Neill and N. A. Besley}, + Journal = {Theor. Chim. Acc.}, + Pages = {241}, + Volume = {109}, + Year = {2003}} -% HF-Wigner theory for Hooke's atom @article{GilOne-JCP-05, -author = {P. M. W. Gill and D. P. O'Neill}, -journal = {J. Chem. Phys.}, -volume = {122}, -pages = {094110}, -year = {2005}, -} + Author = {P. M. W. Gill and D. P. O'Neill}, + Journal = {J. Chem. Phys.}, + Pages = {094110}, + Volume = {122}, + Year = {2005}} + +@book{GilRicSpi-BOOK-96, + Address = {London}, + Author = {W. R. Gilks and S. Richardson and D. J. Spiegelhalter}, + Publisher = {Chapman \& Hall}, + Title = {{Markov Chain Monte Carlo in Practice}}, + Year = {1996}} -% - @book{GilRicSpi-BOOK-96, - author = {W. R. Gilks and S. Richardson and D. J. Spiegelhalter}, - title = "{Markov Chain Monte Carlo in Practice}", - year = {1996}, - publisher = {Chapman \& Hall}, - address = {London} -} -%difficulty to model Coulomb hole for CI wave-function @article{Gil-RMP-63, - author = {T. L. Gilbert}, - title = {Interpretation of the Rapid Convergence of Correlation Wave Functions}, - journal = {Rev. Mod. Phys.}, - pages = {491}, - year = {1963}, - volume = {{35}} -} + Author = {T. L. Gilbert}, + Journal = {Rev. Mod. Phys.}, + Pages = {491}, + Title = {Interpretation of the Rapid Convergence of Correlation Wave Functions}, + Volume = {{35}}, + Year = {1963}} @article{GinAssTou-MP-16, -author = {E. Giner and R. Assaraf and J. Toulouse}, -title = {Quantum Monte Carlo with reoptimized perturbatively selected configuration-interaction wave functions}, -journal = {Mol. Phys.}, -volume = {114}, -pages = {910-920}, -year = {2016}, -doi = {http://dx.doi.org/./..} -} + Author = {E. Giner and R. Assaraf and J. Toulouse}, + Doi = {http://dx.doi.org/./..}, + Journal = {Mol. Phys.}, + Pages = {910-920}, + Title = {Quantum Monte Carlo with reoptimized perturbatively selected configuration-interaction wave functions}, + Volume = {114}, + Year = {2016}, + Bdsk-Url-1 = {http://dx.doi.org/%EF%9B%9C%EF%98%B9.%EF%9B%9C%EF%98%B9%EF%99%80%EF%98%B9/%EF%98%B9%EF%98%B9%EF%98%BA%EF%98%BE%EF%99%80%EF%99%81%EF%98%BF%EF%98%BE.%EF%98%BA%EF%98%B9%EF%9B%9C%EF%98%BE.%EF%9B%9C%EF%9B%9C%EF%98%BC%EF%99%81%EF%98%BE%EF%98%BB%EF%98%B9}} @article{GinPraFerAssSavTou-JCP-18, - author = {Emmanuel Giner and Barth\'elemy Pradines and Anthony Fert\'e and Roland Assaraf and Andreas Savin and Julien Toulouse}, - title = {Curing basis-set convergence of wave-function theory using -density-functional theory: A systematically improvable approach}, - journal = {J. Chem. Phys.}, - volume = {149}, - pages = {194301}, - year = {2018} -} + Author = {Emmanuel Giner and Barth\'elemy Pradines and Anthony Fert\'e and Roland Assaraf and Andreas Savin and Julien Toulouse}, + Journal = {J. Chem. Phys.}, + Pages = {194301}, + Title = {Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach}, + Volume = {149}, + Year = {2018}} + @article{GinSceCaf-CJC-13, - author = {E. Giner and A. Scemama and M. Caffarel}, - title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations}, - journal = {Can. J. Chem.}, - volume = {91}, - pages = {879}, - year = {2013} -} + Author = {E. Giner and A. Scemama and M. Caffarel}, + Journal = {Can. J. Chem.}, + Pages = {879}, + Title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations}, + Volume = {91}, + Year = {2013}} -% TDDFT for transition-metal @article{GisGroRosSniBae-JPCA-99, - author = {S. J. A. van Gisbergen and J. A. Groeneveld and A. Rosa and J. G. Snijders and E. J. Baerends}, - journal = {J. Phys. Chem. A}, - volume = {103}, - pages = {6835}, - year = {1999} -} + Author = {S. J. A. van Gisbergen and J. A. Groeneveld and A. Rosa and J. G. Snijders and E. J. Baerends}, + Journal = {J. Phys. Chem. A}, + Pages = {6835}, + Volume = {103}, + Year = {1999}} -% TDDFT @article{GisSniBae-CPC-99, - author = "{S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends}", - journal = {Comp. Phys. Comm.}, - volume = {118}, - pages = {119}, - year = {1999} -} + Author = {{S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends}}, + Journal = {Comp. Phys. Comm.}, + Pages = {119}, + Volume = {118}, + Year = {1999}} -% polarizability and C6 coefficients in TDDFT @article{GisSniBae-JCP-95, - author = "{S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends}", - journal = {J. Chem. Phys.}, - volume = {103}, - pages = {9347}, - year = {1995} -} + Author = {{S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends}}, + Journal = {J. Chem. Phys.}, + Pages = {9347}, + Volume = {103}, + Year = {1995}} @article{GlePeaToz-JCTC-13, - author = {J. D. Gledhill and M. J. G. Peach and D. J. Tozer}, - journal = {J. Chem. Theory Comput.}, - volume = {9}, - pages = {4414}, - year = {2013} -} + Author = {J. D. Gledhill and M. J. G. Peach and D. J. Tozer}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4414}, + Volume = {9}, + Year = {2013}} -% OEP with orthogonal constraints for excited states @article{GluLev-JCP-07, - author = {V. N. Glushkov and M. Levy}, - journal = {J. Chem. Phys.}, - volume = {126}, - pages = {174106}, - year = {2007} -} + Author = {V. N. Glushkov and M. Levy}, + Journal = {J. Chem. Phys.}, + Pages = {174106}, + Volume = {126}, + Year = {2007}} -% GVB @article{GodDunHunJef-ACR-73, -author = "{W. A. Goddard III, T. H. Dunning Jr., W. J. Hunt and P. J. Hay}", -journal = {Acc. Chem. Res.}, -volume = {6}, -pages = {398}, -year = {1973} -} + Author = {{W. A. Goddard III, T. H. Dunning Jr., W. J. Hunt and P. J. Hay}}, + Journal = {Acc. Chem. Res.}, + Pages = {398}, + Volume = {6}, + Year = {1973}} -% @article{GodOrl-JCP-99, -author = {John D. Goddard and Galina Orlova}, -title = {Density functional theory with fractionally occupied frontier orbitals and the instabilities of the Kohn--Sham solutions for defining diradical transition states: Ring-opening reactions}, -year = {1999}, -journal = {J. Chem. Phys.}, -volume = {111}, -number = {17}, -pages = {7705} -} + Author = {John D. Goddard and Galina Orlova}, + Journal = {J. Chem. Phys.}, + Number = {17}, + Pages = {7705}, + Title = {Density functional theory with fractionally occupied frontier orbitals and the instabilities of the Kohn--Sham solutions for defining diradical transition states: Ring-opening reactions}, + Volume = {111}, + Year = {1999}} -% basis convergence @article{God-SJMA-09, - author = {B. D. Goddard}, - journal = {Siam J. Math. Anal.}, - volume = {41}, - pages = {77}, - year = {2009} -} + Author = {B. D. Goddard}, + Journal = {Siam J. Math. Anal.}, + Pages = {77}, + Volume = {41}, + Year = {2009}} -% meta-GGA double hybrid @article{GoeGri-JCTC-11, - author = {L. Goerigk and S. Grimme}, - journal = {J. Chem. Theory Comput.}, - volume = {7}, - pages = {291}, - year = {2011} -} + Author = {L. Goerigk and S. Grimme}, + Journal = {J. Chem. Theory Comput.}, + Pages = {291}, + Volume = {7}, + Year = {2011}} + @article{GoeGri-WIRE-14, -author = {L. Goerigk and S. Grimme}, -journal = {WIREs Comput. Mol. Sci.}, -volume = {4}, -pages = {576}, -year = {2014} -} + Author = {L. Goerigk and S. Grimme}, + Journal = {WIREs Comput. Mol. Sci.}, + Pages = {576}, + Volume = {4}, + Year = {2014}} @incollection{GoeUmr-INC-00, -year={2000}, -booktitle={Many-Electron Densities and Reduced Density Matrices}, -publisher={Kluwer Academic}, -address={Dordrecht/New York}, -author={S. Goedecker and C. J. Umrigar}, -editor={J. Cioslowski}, -pages={165-181} -} + Address = {Dordrecht/New York}, + Author = {S. Goedecker and C. J. Umrigar}, + Booktitle = {Many-Electron Densities and Reduced Density Matrices}, + Editor = {J. Cioslowski}, + Pages = {165-181}, + Publisher = {Kluwer Academic}, + Year = {2000}} -% @article{GoeUmr-PRL-98, - author = {S. Goedecker and C. J. Umrigar}, - journal = {Phys. Rev. Lett.}, - pages = {866}, - year = {1998}, - volume = {81} -} + Author = {S. Goedecker and C. J. Umrigar}, + Journal = {Phys. Rev. Lett.}, + Pages = {866}, + Volume = {81}, + Year = {1998}} -% short-range TPSS @article{GolErnMoeSto-JCP-09, -author = {E. Goll and M. Ernst and F. Moegle-Hofacker and H. Stoll}, -journal = {J. Chem. Phys.}, -volume = {130}, -pages = {234112}, -year = {2009} -} -% + Author = {E. Goll and M. Ernst and F. Moegle-Hofacker and H. Stoll}, + Journal = {J. Chem. Phys.}, + Pages = {234112}, + Volume = {130}, + Year = {2009}} + @article{GolLeiManMitWerSto-PCCP-08, - author = {E. Goll and T. Leininger and F. R. Manby and A. Mitrushchenkov and H.-J. Werner and H. Stoll}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {10}, - pages = {3353}, - year = {2008} -} + Author = {E. Goll and T. Leininger and F. R. Manby and A. Mitrushchenkov and H.-J. Werner and H. Stoll}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {3353}, + Volume = {10}, + Year = {2008}} -# CAP @article{GolSho-JPB-78, - author = {A. Goldberg and B. W. Shore}, - journal = {J. Phys. B}, - volume = {11}, - pages = {3339}, - year = {1978} -} + Author = {A. Goldberg and B. W. Shore}, + Journal = {J. Phys. B}, + Pages = {3339}, + Volume = {11}, + Year = {1978}} -% DFT+CCSD(T) for dipole moments @article{GolStoThiSch-PRA-07, - author = {E. Goll and H. Stoll and C. Thierfelder and P. Schwerdtfeger}, - journal = {Phys. Rev. A}, - volume = {76}, - pages = {032507}, - year = {2007} -} + Author = {E. Goll and H. Stoll and C. Thierfelder and P. Schwerdtfeger}, + Journal = {Phys. Rev. A}, + Pages = {032507}, + Volume = {76}, + Year = {2007}} -% @article{GolWerSto-CP-08, - author = {E. Goll and H.-J. Werner and H. Stoll}, - journal = {Chem. Phys.}, - volume = {346}, - pages = {257}, - year = {2008} -} + Author = {E. Goll and H.-J. Werner and H. Stoll}, + Journal = {Chem. Phys.}, + Pages = {257}, + Volume = {346}, + Year = {2008}} -% srPBE for open-shell @article{GolWerStoLeiGorSav-CP-06, - author = {E. Goll and H.-J. Werner and H. Stoll and T. Leininger and P. Gori-Giorgi and A. Savin}, - journal = {Chem. Phys.}, - volume = {329}, - pages = {276}, - year = {2006} -} + Author = {E. Goll and H.-J. Werner and H. Stoll and T. Leininger and P. Gori-Giorgi and A. Savin}, + Journal = {Chem. Phys.}, + Pages = {276}, + Volume = {329}, + Year = {2006}} -% CCSD(T)+PBE @article{GolWerSto-PCCP-05, - author = {Erich Goll and Hans-Joachim Werner and Hermann Stoll}, - title = {A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {7}, - pages = {3917}, - year = {2005} -} + Author = {Erich Goll and Hans-Joachim Werner and Hermann Stoll}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {3917}, + Title = {A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers}, + Volume = {7}, + Year = {2005}} -% @article{GonHanKalHea-JCP-05, -author = {V. Goncharov and J. Han and L. A. Kaledin and M. C. Heaven}, -journal = {J. Chem. Phys.}, -volume = {122}, -pages = {204311}, -year = {2005} -} + Author = {V. Goncharov and J. Han and L. A. Kaledin and M. C. Heaven}, + Journal = {J. Chem. Phys.}, + Pages = {204311}, + Volume = {122}, + Year = {2005}} @article{GonSch-PRL-99, - author = {X. Gonze and M. Scheffler}, - journal = {Phys. Rev. Lett.}, - volume = {82}, - pages = {4416}, - year = {1999} -} + Author = {X. Gonze and M. Scheffler}, + Journal = {Phys. Rev. Lett.}, + Pages = {4416}, + Volume = {82}, + Year = {1999}} -% C6 coefficients @article{GorHeiLev-JMS-00, -author = {A. G\"orling and H. H. Heinze and M. Levy}, -journal = {J. Mol. Struct. (Theochem)}, -volume = {501}, -pages = {271}, -year = {2000} -} + Author = {A. G\"orling and H. H. Heinze and M. Levy}, + Journal = {J. Mol. Struct. (Theochem)}, + Pages = {271}, + Volume = {501}, + Year = {2000}} -@article{GorHelScuSilTou-MP-16, -author = {Paola Gori-Giorgi and Trygve Helgaker and Gustavo Scuseria and Bernard Silvi and Julien Toulouse}, -title = {Foreword for special issue of Molecular Physics in honour of Andreas Savin}, -journal = {Molecular Physics}, -volume = {114}, -pages = {909}, -year = {2016}, -doi = {http://dx.doi.org/./..} -} - -% EXX TDDFT kernel @article{Gor-IJQC-98, - author = {A. G\"orling}, - journal = {Int. J. Quantum Chem.}, - volume = {69}, - pages = {265}, - year = {1998} -} + Author = {A. G\"orling}, + Journal = {Int. J. Quantum Chem.}, + Pages = {265}, + Volume = {69}, + Year = {1998}} @article{GorInd-PRA-88, -author = {O. Gorceix and P. Indelicato}, -journal = {Phys. Rev. A}, -volume = {37}, -pages = {1087}, -year = {1988} -} + Author = {O. Gorceix and P. Indelicato}, + Journal = {Phys. Rev. A}, + Pages = {1087}, + Volume = {37}, + Year = {1988}} @article{Gor-JCP-05, -author = {A. G\"orling}, -journal = {J. Chem. Phys.}, -volume = {123}, -pages = {062203}, -year = {2005} -} + Author = {A. G\"orling}, + Journal = {J. Chem. Phys.}, + Pages = {062203}, + Volume = {123}, + Year = {2005}} -% @article{GorLev-IJQC-95, - author = {A. G\"orling and M. Levy}, - journal = {Int. J. Quantum Chem. Symp.}, - volume = {56}, - issue = {S29}, - pages = {93}, - year = {1995} -} + Author = {A. G\"orling and M. Levy}, + Issue = {S29}, + Journal = {Int. J. Quantum Chem. Symp.}, + Pages = {93}, + Volume = {56}, + Year = {1995}} -%GL perturbation theory @article{GorLev-PRA-94, - author = {A. G\"{o}rling and M. Levy}, - journal = {Phys. Rev. A}, - pages = {196}, - year = {1994}, - volume = {50} -} + Author = {A. G\"{o}rling and M. Levy}, + Journal = {Phys. Rev. A}, + Pages = {196}, + Volume = {50}, + Year = {1994}} -% EXX derivative discontinuity @article{GorLev-PRA-95, - author = {A. G\"{o}rling and M. Levy}, - journal = {Phys. Rev. A}, - volume = {52}, - pages = {4493}, - year = {1995} -} + Author = {A. G\"{o}rling and M. Levy}, + Journal = {Phys. Rev. A}, + Pages = {4493}, + Volume = {52}, + Year = {1995}} -%GL perturbation theory and HF correlation functional @article{GorLev-PRB-93, - author = {A. G\"{o}rling and M. Levy}, - journal = {Phys. Rev. B}, - pages = {13105}, - year = {1993}, - volume = {47} -} + Author = {A. G\"{o}rling and M. Levy}, + Journal = {Phys. Rev. B}, + Pages = {13105}, + Volume = {47}, + Year = {1993}} -% Overhauser model, short-range part of g(r), g(0) @article{GorPer-PRB-01, - author = {P. Gori-Giorgi and J. P. Perdew}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{64}}, - pages = {155102}, - year = {2001}, -} + Author = {P. Gori-Giorgi and J. P. Perdew}, + Journal = {Phys. Rev. B}, + Pages = {155102}, + Volume = {{64}}, + Year = {2001}} -%DFT for excited states @article{Gor-PRA-96, - author = {A. G\"{o}rling}, - journal = {Phys. Rev. A}, - volume = {54}, - pages = {3912}, - year = {1996} -} + Author = {A. G\"{o}rling}, + Journal = {Phys. Rev. A}, + Pages = {3912}, + Volume = {54}, + Year = {1996}} @article{Gor-PRA-98, - author = {A. G\"{o}rling}, - journal = {Phys. Rev. A}, - volume = {57}, - pages = {3433}, - year = {1998} -} + Author = {A. G\"{o}rling}, + Journal = {Phys. Rev. A}, + Pages = {3433}, + Volume = {57}, + Year = {1998}} @article{Gor-PRA-99, - author = {A. G\"{o}rling}, - journal = {Phys. Rev. A}, - volume = {59}, - pages = {3359}, - year = {1999} -} + Author = {A. G\"{o}rling}, + Journal = {Phys. Rev. A}, + Pages = {3359}, + Volume = {59}, + Year = {1999}} @misc{Gor-PRIV-XX, - author = {P. Gori-Giorgi}, - title = {private communication} -} + Author = {P. Gori-Giorgi}, + Title = {private communication}} @article{Gor-PRL-00, - author = {A. G\"orling}, - journal = {Phys. Rev. Lett.}, - volume = {85}, - pages = {4229}, - year = {2000} -} + Author = {A. G\"orling}, + Journal = {Phys. Rev. Lett.}, + Pages = {4229}, + Volume = {85}, + Year = {2000}} @article{Gor-PRL-99, - author = {A. G\"orling}, - journal = {Phys. Rev. Lett.}, - volume = {83}, - pages = {5459}, - year = {1999} -} + Author = {A. G\"orling}, + Journal = {Phys. Rev. Lett.}, + Pages = {5459}, + Volume = {83}, + Year = {1999}} -% parametrization of pair-correlation function @article{GorSacBac-PRB-00, - author = {P. Gori-Giorgi and F. Sacchetti and G. B. Bachelet}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{61}}, - pages = {7353}, - year = {2000}, -} + Author = {P. Gori-Giorgi and F. Sacchetti and G. B. Bachelet}, + Journal = {Phys. Rev. B}, + Pages = {7353}, + Volume = {{61}}, + Year = {2000}} @article{GorSav-IJQC-09a, - author = {P. Gori-Giorgi and A; Savin}, - journal = {Int. J. Quantum Chem.}, - volume = {109}, - pages = {1950}, - year = {2009} -} + Author = {P. Gori-Giorgi and A; Savin}, + Journal = {Int. J. Quantum Chem.}, + Pages = {1950}, + Volume = {109}, + Year = {2009}} @article{GorSav-IJQC-09, - author = {P. Gori-Giorgi and A; Savin}, - journal = {Int. J. Quantum Chem.}, - volume = {109}, - pages = {2410}, - year = {2009} -} + Author = {P. Gori-Giorgi and A; Savin}, + Journal = {Int. J. Quantum Chem.}, + Pages = {2410}, + Volume = {109}, + Year = {2009}} -% self-consistent DFT+APDFT for He atom @misc{GorSav-JJJ-XX, - author = {P. Gori-Giorgi and A. Savin}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {}, - note = {cond-mat/611324} -} + Author = {P. Gori-Giorgi and A. Savin}, + Note = {cond-mat/611324}} @article{GorSav-JPCS-08, - author = {P. Gori-Giorgi and A. Savin}, - journal = {J. Phys.: Conf. Ser.}, - volume = {117}, - pages = {012017}, - year = {2008} -} + Author = {P. Gori-Giorgi and A. Savin}, + Journal = {J. Phys.: Conf. Ser.}, + Pages = {012017}, + Volume = {117}, + Year = {2008}} -% Averaged pair-density functiona theory @article{GorSav-PM-06, - author = {P. Gori-Giorgi and A. Savin}, - journal = {Phil. Mag.}, - volume = {86}, - pages = {2643}, - year = {2006} -} + Author = {P. Gori-Giorgi and A. Savin}, + Journal = {Phil. Mag.}, + Pages = {2643}, + Volume = {86}, + Year = {2006}} -% Overhauser model for 2-electron atoms @article{GorSav-PRA-05, - author = {P. Gori-Giorgi and A. Savin}, - journal = {Phys. Rev. A}, - volume = {71}, - pages = {032513}, - year = {2005} -} + Author = {P. Gori-Giorgi and A. Savin}, + Journal = {Phys. Rev. A}, + Pages = {032513}, + Volume = {71}, + Year = {2005}} -% properties of sr functionals for m->infinity @article{GorSav-PRA-06, -author = {P. Gori-Giorgi and A. Savin}, -journal = {Phys. Rev. A}, -volume = {73}, -pages = {032506}, -year = {2006} -} + Author = {P. Gori-Giorgi and A. Savin}, + Journal = {Phys. Rev. A}, + Pages = {032506}, + Volume = {73}, + Year = {2006}} -% Intracules in strong-interaction limit @article{GorSeiSav-PCCP-08, - author = {P. Gori-Giorgi and M. Seidl and A. Savin}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {10}, - pages = {3440}, - year = {2008} -} + Author = {P. Gori-Giorgi and M. Seidl and A. Savin}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {3440}, + Volume = {10}, + Year = {2008}} -% parametrization of momentum distrisbution of uniform electron gas @article{GorZie-PRB-02, - author = {P. Gori-Giorgi and P. Ziesche}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{66}}, - pages = {235116}, - year = {2002}, -} + Author = {P. Gori-Giorgi and P. Ziesche}, + Journal = {Phys. Rev. B}, + Pages = {235116}, + Volume = {{66}}, + Year = {2002}} @article{GouDob-JCP-13, - author = {T. Gould and J. F. Dobson}, - journal = {J. Chem. Phys.}, - volume = {138}, - pages = {014103}, - year = {2013} -} + Author = {T. Gould and J. F. Dobson}, + Journal = {J. Chem. Phys.}, + Pages = {014103}, + Volume = {138}, + Year = {2013}} -% RPA-continnum mechanics @article{GouDob-PRB-11, - author = {T. Gould and J. F. Dobson}, - journal = {Phys. Rev. B}, - volume = {84}, - pages = {241108}, - year = {2011} -} + Author = {T. Gould and J. F. Dobson}, + Journal = {Phys. Rev. B}, + Pages = {241108}, + Volume = {84}, + Year = {2011}} - -% RXH kernel @article{Gou-JCP-12, - author = {T. Gould}, - journal = {J. Chem. Phys.}, - volume = {137}, - pages = {111101}, - year = {2012} -} + Author = {T. Gould}, + Journal = {J. Chem. Phys.}, + Pages = {111101}, + Volume = {137}, + Year = {2012}} - -% broken symmetry in UKS @article{GouMalSal-TCA-95, - author = {A. Goursot and J. P. Malrieu and D. R. Salahub}, - title = {}, - journal = {Theor. Chim. Acta}, - pages = {225}, - year = {1995}, - volume = {91} -} + Author = {A. Goursot and J. P. Malrieu and D. R. Salahub}, + Journal = {Theor. Chim. Acta}, + Pages = {225}, + Volume = {91}, + Year = {1995}} -% -@article{GouTouAngDob-JCTC-17, - author = {Tim Gould and Julien Toulouse and J\'anos G. \'Angy\'an and John F. Dobson}, - title = {Casimir--Polder Size Consistency: A Constraint Violated by Some Dispersion Theories}, - journal = {J. Chem. Theory Comput.}, - volume = {13}, - pages = {5829}, - year = {2017}, - doi = {10.1021/acs.jctc.7b00996}, -} @article{GouTou-PRA-14, -author = {T. Gould and J. Toulouse}, -title = "{Kohn-Sham potentials in exact density-functional theory at noninteger electron numbers}", -journal = {Phys. Rev. A}, -volume = {90}, -pages = {050502(R)}, -year = {2014}, -doi ={http://dx.doi.org/10.1103/PhysRevA.90.050502} -} + Author = {T. Gould and J. Toulouse}, + Doi = {http://dx.doi.org/10.1103/PhysRevA.90.050502}, + Journal = {Phys. Rev. A}, + Pages = {050502(R)}, + Title = {{Kohn-Sham potentials in exact density-functional theory at noninteger electron numbers}}, + Volume = {90}, + Year = {2014}, + Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevA.90.050502}} -% @article{GraCre-CPL-00, - author = {J. Grafenstein and D. Cremer}, - title = {}, - journal = {Chem. Phys. Lett.}, - pages = {569}, - year = {2000}, - volume = {{316}} -} + Author = {J. Grafenstein and D. Cremer}, + Journal = {Chem. Phys. Lett.}, + Pages = {569}, + Volume = {{316}}, + Year = {2000}} -% @article{GraCre-MP-05, - author = {J. Gr\"afenstein and D. Cremer}, - title = "{Development of a CAS-DFT method covering non-dynamical -and dynamical electron correlation in a balanced way}", - journal = {Mol. Phys.}, - volume = {103}, - pages = {279}, - year = {2005} -} + Author = {J. Gr\"afenstein and D. Cremer}, + Journal = {Mol. Phys.}, + Pages = {279}, + Title = {{Development of a CAS-DFT method covering non-dynamical and dynamical electron correlation in a balanced way}}, + Volume = {103}, + Year = {2005}} -% @article{GraCre-PCCP-00, - author = {J. Gr\"afenstein and Dieter Cremer}, - title = {}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {2}, - pages = {2091}, - year = {2000}, -} + Author = {J. Gr\"afenstein and Dieter Cremer}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {2091}, + Volume = {2}, + Year = {2000}} @article{GraFabTeaSmiBukDel-JCP-14, -author = "{I. Grabowski, E. Fabiano, A. M. Teale, S. \'Smiga, A. Buksztel, and F. Della Sala}", -journal = {J. Chem. Phys.}, -volume = {141}, -pages = {024113}, -year = {2014} -} + Author = {{I. Grabowski, E. Fabiano, A. M. Teale, S. \'Smiga, A. Buksztel, and F. Della Sala}}, + Journal = {J. Chem. Phys.}, + Pages = {024113}, + Volume = {141}, + Year = {2014}} @article{GraGro-CPL-95, - author = {T. Grabo and E. K. U. Gross}, - title = {}, - journal = {Chem. Phys. Lett.}, - volume = {240}, - pages = {141}, - year = {1995} -} + Author = {T. Grabo and E. K. U. Gross}, + Journal = {Chem. Phys. Lett.}, + Pages = {141}, + Volume = {240}, + Year = {1995}} @article{GraHirIvaBar-JCP-02, -author = {I. Grabowski and S. Hirata and S. Ivanov and R. J. Bartlett}, -journal = {J. Chem. Phys.}, -volume = {116}, -pages = {4415}, -year = {2002} -} + Author = {I. Grabowski and S. Hirata and S. Ivanov and R. J. Bartlett}, + Journal = {J. Chem. Phys.}, + Pages = {4415}, + Volume = {116}, + Year = {2002}} @article{GraKraCre-JCP-04, - author = {J. Gr\"afenstein and E. Kraka and D. Cremer}, - journal = {J. Chem. Phys.}, - volume = {120}, - pages = {524}, - year = {2004} -} + Author = {J. Gr\"afenstein and E. Kraka and D. Cremer}, + Journal = {J. Chem. Phys.}, + Pages = {524}, + Volume = {120}, + Year = {2004}} -% @incollection{GraKreKurGro-INC-00, - author = {T. Grabo and T. Kreibich and S. Kurth and E. K. U. Gross}, - title = {Orbital functionals in density functional theory: the optimized effective potential method}, - booktitle = {Strong Coulomb Correlation in Electronic Structure: Beyond the Local Density Approximation}, - editor = {V. Anisimov}, - publisher = {Gordon \& Breach}, - address = {Tokyo}, - year = {2000} - } + Address = {Tokyo}, + Author = {T. Grabo and T. Kreibich and S. Kurth and E. K. U. Gross}, + Booktitle = {Strong Coulomb Correlation in Electronic Structure: Beyond the Local Density Approximation}, + Editor = {V. Anisimov}, + Publisher = {Gordon \& Breach}, + Title = {Orbital functionals in density functional theory: the optimized effective potential method}, + Year = {2000}} -% spin-restricted open-shell double-hybrid @article{GraMenGoeGriRad-JPCA-09, - author = {D. C. Graham and A. S. Menon and L. Goerigk and S. Grimme and L. Radom}, - journal = {J. Phys. Chem. A}, - volume = {113}, - pages = {9861}, - year = {2009} -} + Author = {D. C. Graham and A. S. Menon and L. Goerigk and S. Grimme and L. Radom}, + Journal = {J. Phys. Chem. A}, + Pages = {9861}, + Volume = {113}, + Year = {2009}} @article{GraTeaFabSmiBukDel-MP-14, -author = "{I. Grabowski, A. M. Teale, E. Fabiano, S. \'Smiga, A. Buksztel, and F. Della Sala}", -journal = {Mol. Phys.}, -volume = {112}, -pages = {700}, -year = {2014} -} -@article{GraTeaSmiBar-JCP-11, -author = {I. Grabowski and A. M. Teale and S. \'Smiga and R. J. Bartlett}, -journal = {J. Chem. Phys.}, -volume = {135}, -pages = {114111}, -year = {2011} -} + Author = {{I. Grabowski, A. M. Teale, E. Fabiano, S. \'Smiga, A. Buksztel, and F. Della Sala}}, + Journal = {Mol. Phys.}, + Pages = {700}, + Volume = {112}, + Year = {2014}} + +@article{GraTeaSmiBar-JCP-11, + Author = {I. Grabowski and A. M. Teale and S. \'Smiga and R. J. Bartlett}, + Journal = {J. Chem. Phys.}, + Pages = {114111}, + Volume = {135}, + Year = {2011}} -% super-CI for optimization of orbitals @article{GreCha-CPL-71, - author = {F. Grein and T. C. Chang}, - title = {}, - journal = {Chem. Phys. Lett.}, - volume = {12}, - pages = {44}, - year = {1971} -} + Author = {F. Grein and T. C. Chang}, + Journal = {Chem. Phys. Lett.}, + Pages = {44}, + Volume = {12}, + Year = {1971}} @article{GreHoPabKamMazSan-PRA-10, - author = {L. Greenman and P. J. Ho and S. Pabst and E. Kamarchik and D. A. Mazziotti and R. Santra}, - journal = {Phys. Rev. A}, - volume = {82}, - pages = {023406}, - year = {2010} -} + Author = {L. Greenman and P. J. Ho and S. Pabst and E. Kamarchik and D. A. Mazziotti and R. Santra}, + Journal = {Phys. Rev. A}, + Pages = {023406}, + Volume = {82}, + Year = {2010}} -%FMM @article{GreRok-JCP-87, - author = {L. Greengard and V. Rokhlin}, - title = {}, - journal = {J. Comput. Phys.}, - pages = {325}, - year = {1987}, - volume = {{73}} -} + Author = {L. Greengard and V. Rokhlin}, + Journal = {J. Comput. Phys.}, + Pages = {325}, + Volume = {{73}}, + Year = {1987}} -% DFT-D3 @article{GriAntEhrKri-JCP-10, -author = {S. Grimme and J. Antony and S. Ehrlich and H. Krieg}, -title = "{A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu}", -journal = {J. Chem. Phys.}, -volume = {132}, -pages = {154104}, -year = {2010} -} + Author = {S. Grimme and J. Antony and S. Ehrlich and H. Krieg}, + Journal = {J. Chem. Phys.}, + Pages = {154104}, + Title = {{A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu}}, + Volume = {132}, + Year = {2010}} -% CIS-DFT @article{Gri-CPL-96, - author = {S. Grimme}, - journal = {Chem. Phys. Lett.}, - volume = {259}, - pages = {128}, - year = {1996} -} + Author = {S. Grimme}, + Journal = {Chem. Phys. Lett.}, + Pages = {128}, + Volume = {259}, + Year = {1996}} -% TDDFT for H2 @article{GriGisGorBae-JCP-00, -author = "{O. V. Gritsenko, S. J. A. van Gisbergen, A. G\"orling, and E. J. Baerends}", -journal = {J. Chem. Phys.}, -volume = {113}, -pages = {8478}, -year = {2000} -} + Author = {{O. V. Gritsenko, S. J. A. van Gisbergen, A. G\"orling, and E. J. Baerends}}, + Journal = {J. Chem. Phys.}, + Pages = {8478}, + Volume = {113}, + Year = {2000}} -% @article{Gri-JCC-04, - author = {S. Grimme}, - title = {}, - journal = {J. Comput. Chem.}, - pages = {1463}, - year = {2004}, - volume = {25} -} + Author = {S. Grimme}, + Journal = {J. Comput. Chem.}, + Pages = {1463}, + Volume = {25}, + Year = {2004}} -% SCS-MP2 @article{Gri-JCP-03, - author = {S. Grimme}, - journal = {J. Chem. Phys.}, - volume = {118}, - pages = {9095}, - year = {2003} -} + Author = {S. Grimme}, + Journal = {J. Chem. Phys.}, + Pages = {9095}, + Volume = {118}, + Year = {2003}} -% double hybrid density functional @article{Gri-JCP-06, - author = {S. Grimme}, - title = {Semiempirical hybrid density functional with perturbative second-order correlation}, - journal = {J. Chem. Phys.}, - pages = {034108}, - year = {2006}, - volume = {124} -} + Author = {S. Grimme}, + Journal = {J. Chem. Phys.}, + Pages = {034108}, + Title = {Semiempirical hybrid density functional with perturbative second-order correlation}, + Volume = {124}, + Year = {2006}} -% @article{GriLeeBae-IJQC-96, - author = "{O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends}", - journal = {Int. J. Quantum Chem.: Quantum Chem. Symp.}, - volume = {30}, - pages = {1375}, - year = {1996} -} + Author = {{O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends}}, + Journal = {Int. J. Quantum Chem.: Quantum Chem. Symp.}, + Pages = {1375}, + Volume = {30}, + Year = {1996}} -# basis convergence @article{GriLud-JPB-02, - author = {G. F. Gribakin and J. Ludlow}, - journal = {J. Phys. B}, - volume = {35}, - pages = {339}, - year = {2002} -} + Author = {G. F. Gribakin and J. Ludlow}, + Journal = {J. Phys. B}, + Pages = {339}, + Volume = {35}, + Year = {2002}} -% TDDFT with double-hybrid @article{GriNee-JCP-07, -author = {S. Grimme and F. Neese}, -journal = {J. Chem. Phys.}, -volume = {127}, -pages = {154116}, -year = {2007} -} + Author = {S. Grimme and F. Neese}, + Journal = {J. Chem. Phys.}, + Pages = {154116}, + Volume = {127}, + Year = {2007}} @article{GriSchBae-JCP-97, -author = {O. V. Gritsenko and P. R. T. Schipper and E. J. Baerends}, -journal = {J. Chem. Phys.}, -volume = {107}, -pages = {5007}, -year = {1997} -} + Author = {O. V. Gritsenko and P. R. T. Schipper and E. J. Baerends}, + Journal = {J. Chem. Phys.}, + Pages = {5007}, + Volume = {107}, + Year = {1997}} @article{GriSie-JLMS-99, -author = {M. Grisemer and H. Siedentop}, -journal = {J. London Math. Soc.}, -volume = {60}, -pages = {490}, -year = {1999} -} + Author = {M. Grisemer and H. Siedentop}, + Journal = {J. London Math. Soc.}, + Pages = {490}, + Volume = {60}, + Year = {1999}} @article{GriSte-PCCP-16, - author = {S. Grimme and M. Steinmetz}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {18}, - pages = {20926}, - year = {2016} -} + Author = {S. Grimme and M. Steinmetz}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {20926}, + Volume = {18}, + Year = {2016}} -% Resolution of one-dimensional imaginary-time Shroedinger equation -% by repeated application of Green function with short-time approximation -% but with determinic integration (not Monte Carlo) @article{GriSto-JCP-69, -author = {R. Grimm and R. G. Storer}, -journal = {J. Comput. Phys.}, -volume = {4}, -pages = {230}, -year = {1969} -} + Author = {R. Grimm and R. G. Storer}, + Journal = {J. Comput. Phys.}, + Pages = {230}, + Volume = {4}, + Year = {1969}} + @article{GriSto-JCP-71, -author = {R. Grimm and R. G. Storer}, -title = "{Monte-Carlo solution of Schr\"odinger's equation}", -year = {1971}, -journal = {J. Comput. Phys.}, -volume = {7}, -pages = {134} -} -% MRCI-DFT + Author = {R. Grimm and R. G. Storer}, + Journal = {J. Comput. Phys.}, + Pages = {134}, + Title = {{Monte-Carlo solution of Schr\"odinger's equation}}, + Volume = {7}, + Year = {1971}} + @article{GriWal-JCP-99, -author = {S. Grimme and M. Waletzke}, -title = "{A combination of Kohn-Sham density functional theory -and multi-reference configuration interaction methods}", -year = {1999}, -journal = {J. Chem. Phys.}, -volume = {111}, -number = {13}, -pages = {5645} -} + Author = {S. Grimme and M. Waletzke}, + Journal = {J. Chem. Phys.}, + Number = {13}, + Pages = {5645}, + Title = {{A combination of Kohn-Sham density functional theory and multi-reference configuration interaction methods}}, + Volume = {111}, + Year = {1999}} - - -%Gradient expansion of exchange @article{GroDre-ZPA-81, - author = {E. K. U. Gross and R. M. Dreizler}, - journal = {Z. Phys. A}, - pages = {103}, - year = {1981}, - volume = {302} -} + Author = {E. K. U. Gross and R. M. Dreizler}, + Journal = {Z. Phys. A}, + Pages = {103}, + Volume = {302}, + Year = {1981}} -% TDDFT linear response @article{GroKoh-PRL-85, - author = {E. K. U. Gross and W. Kohn}, - journal = {Phys. Rev. Lett.}, - volume = {55}, - pages = {2850}, - year = {1985} -} + Author = {E. K. U. Gross and W. Kohn}, + Journal = {Phys. Rev. Lett.}, + Pages = {2850}, + Volume = {55}, + Year = {1985}} -%Ensembles @article{GroOliKoh-PRA-88, - author = {E. K. U. Gross and L. N. Olivieria and W. Kohn}, - journal = {Phys. Rev. A}, - pages = {2809}, - year = {1988}, - volume = {37} -} + Author = {E. K. U. Gross and L. N. Olivieria and W. Kohn}, + Journal = {Phys. Rev. A}, + Pages = {2809}, + Volume = {37}, + Year = {1988}} -% excites states in QMC and GW-BSE @article{GroRohMitLouCoh-PRL-01, - author = {J. C. Grossman and M. Rohlfing and L. Mitas and S. G. Louie and M. L. Cohen}, - journal = {Phys. Rev. Lett.}, - volume = {86}, - pages = {472}, - year = {2001} -} + Author = {J. C. Grossman and M. Rohlfing and L. Mitas and S. G. Louie and M. L. Cohen}, + Journal = {Phys. Rev. Lett.}, + Pages = {472}, + Volume = {86}, + Year = {2001}} -%Gross many-body @book{GroRunHei-BOOK-91, - author = {E. K. U. Gross and E. Runge and O. Heinonen}, - title = {Many-particle theory}, - year = {1991}, - publisher = {Verlag Adam Hilger}, - address = {Bristol} -} + Address = {Bristol}, + Author = {E. K. U. Gross and E. Runge and O. Heinonen}, + Publisher = {Verlag Adam Hilger}, + Title = {Many-particle theory}, + Year = {1991}} -% @article{GruGriBae-JCP-02, - author = {M. Gr\"uning and O. V. Gritsenko and E. J. Baerends}, - journal = {J. Chem. Phys.}, - volume = {116}, - pages = {6435}, - year = {2002} -} + Author = {M. Gr\"uning and O. V. Gritsenko and E. J. Baerends}, + Journal = {J. Chem. Phys.}, + Pages = {6435}, + Volume = {116}, + Year = {2002}} -% BSE for molecules @article{GruMarGon-CMS-11, - author = {M. Gr\"uning and A. Marini and X. Gonze}, - journal = {Comput. Mater. Sci.}, - volume = {50}, - pages = {2148}, - year = {2011} -} + Author = {M. Gr\"uning and A. Marini and X. Gonze}, + Journal = {Comput. Mater. Sci.}, + Pages = {2148}, + Volume = {50}, + Year = {2011}} -% BSE for molecules and carbon nanotubes @article{GruMarGon-NL-09, - author = {M. Gr\"uning and A. Marini and X. Gonze}, - journal = {Nano Lett.}, - volume = {9}, - pages = {2820}, - year = {2009} -} + Author = {M. Gr\"uning and A. Marini and X. Gonze}, + Journal = {Nano Lett.}, + Pages = {2820}, + Volume = {9}, + Year = {2009}} - -% RPA+SOSEX @article{GruMarHarSchKre-JCP-09, -author = {Andreas Gr\"uneis and Martijn Marsman and Judith Harl and Laurids Schimka and Georg Kresse}, -journal = {J. Chem. Phys.}, -volume = {131}, -pages = {154115}, -year = {2009} -} + Author = {Andreas Gr\"uneis and Martijn Marsman and Judith Harl and Laurids Schimka and Georg Kresse}, + Journal = {J. Chem. Phys.}, + Pages = {154115}, + Volume = {131}, + Year = {2009}} -% Composite Fermion, quantum dots, definition of Jastrow @article{GucSanUmrJai-PRB-05, -author = {A. D. G\"u\c{c}l\"u and Gun Sang Jeon and C. J. Umrigar and J. K. Jain}, -title = {Quantum Monte Carlo study of composite fermions in quantum dots: The effect of Landau-level mixing}, -year = {2005}, -journal = {Phys. Rev. B}, -volume = {72}, -pages = {205327} -} + Author = {A. D. G\"u\c{c}l\"u and Gun Sang Jeon and C. J. Umrigar and J. K. Jain}, + Journal = {Phys. Rev. B}, + Pages = {205327}, + Title = {Quantum Monte Carlo study of composite fermions in quantum dots: The effect of Landau-level mixing}, + Volume = {72}, + Year = {2005}} -% non-local DFT approximations @article{GunJonLun-PRB-79, - author = {O. Gunnarsson and M. Jonson and B. I. Lundqvist}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{20}}, - pages = {3136}, - year = {1979}, -} + Author = {O. Gunnarsson and M. Jonson and B. I. Lundqvist}, + Journal = {Phys. Rev. B}, + Pages = {3136}, + Volume = {{20}}, + Year = {1979}} -% Spin-DFT, LDA=transfer of Pxc from ueg @article{GunLun-PRB-76, - author = {O. Gunnarsson and B. I. Lundqvist}, - title = {Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism}, - journal = {Phys. Rev. B}, - volume = {{13}}, - pages = {4274}, - year = {1976}, -} + Author = {O. Gunnarsson and B. I. Lundqvist}, + Journal = {Phys. Rev. B}, + Pages = {4274}, + Title = {Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism}, + Volume = {{13}}, + Year = {1976}} -% @article{GusHenSor-JCP-08, -author = {G. E. Scuseria and T. M. Henderson and D. C. Sorensen}, -journal = {J. Chem. Phys.}, -volume = {129}, -pages = {231101}, -year = {2008} -} -% + Author = {G. E. Scuseria and T. M. Henderson and D. C. Sorensen}, + Journal = {J. Chem. Phys.}, + Pages = {231101}, + Volume = {129}, + Year = {2008}} + @article{GusMalLinRoo-TCA-04, - author = {Sergey Gusarov and P.-A. Malmqvist and Roland Lindh and B. O. Roos}, - title = {}, - journal = {Theor. Chim. Acc.}, - pages = {84}, - year = {2004}, - volume = {112} -} + Author = {Sergey Gusarov and P.-A. Malmqvist and Roland Lindh and B. O. Roos}, + Journal = {Theor. Chim. Acc.}, + Pages = {84}, + Volume = {112}, + Year = {2004}} -% @misc{GutSav-JJJ-XX, - author = {C. Gutl\'e and A. Savin}, - title = {in preparation}, - journal = {}, - year = {}, - pages = {}, - volume = {{}}, - note = {} -} + Author = {C. Gutl\'e and A. Savin}, + Title = {in preparation}, + Volume = {{}}} -% @article{GutSav-PRA-07, - author = {C. Gutl\'e and A. Savin}, - title = {Orbital spaces and density-functional theory}, - journal = {Phys. Rev. A}, - volume = {75}, - pages = {032519}, - year = {2007} -} + Author = {C. Gutl\'e and A. Savin}, + Journal = {Phys. Rev. A}, + Pages = {032519}, + Title = {Orbital spaces and density-functional theory}, + Volume = {75}, + Year = {2007}} -% @phdthesis{Gut-THESIS-03, - author = {C. Gutl\'e}, - title = {Espaces orbitalaires et th\'eorie de la fonctionnelle de la densit\'e}, - type = {Th\`ese de doctorat}, - school = {Universit\'e Paris 7}, - year = {2003}, - address = {} -} + Author = {C. Gutl\'e}, + School = {Universit\'e Paris 7}, + Title = {Espaces orbitalaires et th\'eorie de la fonctionnelle de la densit\'e}, + Type = {Th\`ese de doctorat}, + Year = {2003}} -% BSE for molecules @article{HahSchBec-PRB-05, - author = {P. H. Hahn and W. G. Schmidt and F. Bechstedt}, - journal = {Phys. Rev. B}, - volume = {72}, - pages = {245425}, - year = {2005} -} - + Author = {P. H. Hahn and W. G. Schmidt and F. Bechstedt}, + Journal = {Phys. Rev. B}, + Pages = {245425}, + Volume = {72}, + Year = {2005}} @article{HalHelJorKloKocOlsWil-CPL-98, -author={A. Halkier and T. Helgaker and P. J{\o}rgensen and W. Klopper and H. Koch and J. Olsen and A. K. Wilson}, -journal={Chem. Phys. Lett.}, -volume={286}, -pages={243}, -year={1998} -} + Author = {A. Halkier and T. Helgaker and P. J{\o}rgensen and W. Klopper and H. Koch and J. Olsen and A. K. Wilson}, + Journal = {Chem. Phys. Lett.}, + Pages = {243}, + Volume = {286}, + Year = {1998}} - -% basis convergence in HF @article{HalHelJorKloOls-CPL-99, - author = {A. Halkier and T. Helgaker and P. J{\o}rgensen and W. Klopper and J. Olsen}, - journal = {Chem. Phys. Lett.}, - volume = {302}, - pages = {437}, - year = {1999}, -} + Author = {A. Halkier and T. Helgaker and P. J{\o}rgensen and W. Klopper and J. Olsen}, + Journal = {Chem. Phys. Lett.}, + Pages = {437}, + Volume = {302}, + Year = {1999}} -% QMC for quantum chemistry @book{HamLesRey-BOOK-94, - author = {B. L. Hammond and W. A. Lester, Jr. and P. J. Reynolds}, - title = {Monte Carlo Methods in Ab Initio Quantum Chemistry}, - year = {1994}, - publisher = {World Scientific}, - address = {Singapore} -} + Address = {Singapore}, + Author = {B. L. Hammond and W. A. Lester, Jr. and P. J. Reynolds}, + Publisher = {World Scientific}, + Title = {Monte Carlo Methods in Ab Initio Quantum Chemistry}, + Year = {1994}} -% RPA @article{HanBou-MP-79, - author = {A. E. Hansen and T. D. Bouman}, - journal = {Mol. Phys.}, - volume = {37}, - pages = {1713}, - year = {1979} -} + Author = {A. E. Hansen and T. D. Bouman}, + Journal = {Mol. Phys.}, + Pages = {1713}, + Volume = {37}, + Year = {1979}} -% oscillator strengths TDHF @article{HarHanBou-JCP-89, -author = {R. A. Harris and A. E. Hansen and T. D. Bouman}, -journal = {J. Chem. Phys.}, -volume = {91}, -pages = {5856}, -year = {1989} -} + Author = {R. A. Harris and A. E. Hansen and T. D. Bouman}, + Journal = {J. Chem. Phys.}, + Pages = {5856}, + Volume = {91}, + Year = {1989}} -% spion-densities using HSF identity @article{Har-IJQC-80, - author = {J. E. Harriman}, - journal = {Int. J. Quantum. Chem.}, - volume = {17}, - pages = {689}, - year = {1980}, -} + Author = {J. E. Harriman}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {689}, + Volume = {17}, + Year = {1980}} -% Be2 in QMC @article{HarIri-IJQC-06, - author = {J. A. W. Harkless and K. K. Irikura}, - journal = {Int. J. Quantum. Chem.}, - volume = {106}, - pages = {2373}, - year = {2006}, -} + Author = {J. A. W. Harkless and K. K. Irikura}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {2373}, + Volume = {106}, + Year = {2006}} -% oscillator strengths in HF and TDHF @article{Har-JCP-69, -author = {R. A. Harris}, -journal = {J. Chem. Phys.}, -volume = {50}, -pages = {3947}, -year = {1969} -} + Author = {R. A. Harris}, + Journal = {J. Chem. Phys.}, + Pages = {3947}, + Volume = {50}, + Year = {1969}} -@ARTICLE{HarJon-JPF-74, - author = {Harris, J. and Jones, R. O.}, - title = {The surface energy of a bounded electron gas-solid}, - journal = {J. Phys. F}, - year = {1974}, - volume = {4}, - pages = {1170-1186}, -} +@article{HarJon-JPF-74, + Author = {Harris, J. and Jones, R. O.}, + Journal = {J. Phys. F}, + Pages = {1170-1186}, + Title = {The surface energy of a bounded electron gas-solid}, + Volume = {4}, + Year = {1974}} -@ARTICLE{HarKre-PRB-08, - author = {Judith Harl and Georg Kresse}, - title = {Cohesive energy curves for noble gas solids calculated by adiabatic - connection fluctuation-dissipation theory}, - journal = {Phys. Rev. B.}, - year = {2008}, - volume = {77}, - pages = {045136}, - doi = {10.1103/PhysRevB.77.045136}, - keywords = {ab initio calculations; argon; binding energy; density functional - theory; dissociation energies; hydrogen; krypton; lattice constants; - neon; nitrogen; oxygen; RPA calculations} -} +@article{HarKre-PRB-08, + Author = {Judith Harl and Georg Kresse}, + Doi = {10.1103/PhysRevB.77.045136}, + Journal = {Phys. Rev. B.}, + Keywords = {ab initio calculations; argon; binding energy; density functional theory; dissociation energies; hydrogen; krypton; lattice constants; neon; nitrogen; oxygen; RPA calculations}, + Pages = {045136}, + Title = {Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory}, + Volume = {77}, + Year = {2008}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.77.045136}} -% @article{HarKre-PRL-09, - author = {Judith Harl and Georg Kresse}, - journal = {Phys. Rev. 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Helgaker and Poul J{\o}rgensen and Jeppe Olsen}, + Publisher = {Wiley-Blackwell}, + Title = {Density--Functional Theory: A Convex Treatment}, + Year = {2016}} -% MP2/CCSD(T) convergence with basis @article{HelKloKocNog-JCP-97, -author = {T. Helgaker and W. Klopper and H. Koch and J. Noga}, -journal = {J. Chem. Phys.}, -volume = {106}, -pages = {9639}, -year = {1997} -} + Author = {T. Helgaker and W. Klopper and H. Koch and J. Noga}, + Journal = {J. Chem. Phys.}, + Pages = {9639}, + Volume = {106}, + Year = {1997}} @article{HelRohGro-JCP-12, - author = {M. Hellgren and D. R. Rohr and E. K. U. Gross}, - journal = {J. Chem. Phys.}, - volume = {136}, - pages = {034106}, - year = {2012} -} + Author = {M. Hellgren and D. R. Rohr and E. K. U. Gross}, + Journal = {J. Chem. Phys.}, + Pages = {034106}, + Volume = {136}, + Year = {2012}} -% @article{Hel-TALK-XX, - note = "{T. Helgaker, {\it Time-Independent Molecular Properties}, \url{http://folk.uio.no/helgaker/pres.html}}" -} + Note = {{T. 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Bartlett}, + Eid = {022512}, + Journal = {Physical Review A (Atomic, Molecular, and Optical Physics)}, + Keywords = {quantum chemistry; electron correlations; wave functions}, + Number = {2}, + Numpages = {12}, + Pages = {022512}, + Publisher = {APS}, + Title = {Short-range corrections to the correlation hole}, + Url = {http://link.aps.org/abstract/PRA/v70/e022512}, + Volume = {70}, + Year = {2004}, + Bdsk-Url-1 = {http://link.aps.org/abstract/PRA/v70/e022512}} -% @article{HenIzmScuSav-JCP-07, - author = {T. M. Henderson and A. F. Izmaylov and G. E. Scuseria and A. Savin}, - journal = {J. Chem. Phys.}, - pages = {221103}, - year = {2007}, - volume = {127} -} + Author = {T. M. Henderson and A. F. Izmaylov and G. E. Scuseria and A. Savin}, + Journal = {J. Chem. Phys.}, + Pages = {221103}, + Volume = {127}, + Year = {2007}} -% tests of HISS @article{HenIzmScuSav-JCTC-08, - author = {T. M. Henderson and A. F. Izmaylov and G. E. Scuseria and A. Savin}, - journal = {J. Chem. Theory Comput.}, - volume = {4}, - pages = {1254}, - year = {2008} -} + Author = {T. M. Henderson and A. F. Izmaylov and G. E. Scuseria and A. Savin}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1254}, + Volume = {4}, + Year = {2008}} -% RPA: self-interaction vs static correlation @article{HenScu-MP-10, - author = {T. M. Henderson and G. E. Scuseria}, - journal = {Mol. Phys.}, - volume = {108}, - pages = {2511}, - year = {2010} -} + Author = {T. M. Henderson and G. E. Scuseria}, + Journal = {Mol. Phys.}, + Pages = {2511}, + Volume = {108}, + Year = {2010}} -%Herzberg III @book{Her-BOOK-66, - author = {G. Herzberg}, - title = {Molecular spectroscopy and molecular structure; Electronic spectra end electronic structure of polyatomic molecules, vol. III}, - year = {1966}, - publisher = {van Nostrand Reinhold}, - address = {New York} -} + Address = {New York}, + Author = {G. 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Hochstuhl and C. M. Hinz and M. Bonitz}, + Journal = {Eur. Phys. J Spec. Top.}, + Pages = {177}, + Volume = {223}, + Year = {2014}} -% Hohenberg-Kohn theorem @article{HohKoh-PR-64, - author = {P. Hohenberg and W. Kohn}, - title = {Inhomogeneous Electron Gas}, - journal = {Phys. Rev.}, - volume = {{136}}, - pages = {B 864}, - year = {1964}, -} + Author = {P. Hohenberg and W. Kohn}, + Journal = {Phys. Rev.}, + Pages = {B 864}, + Title = {Inhomogeneous Electron Gas}, + Volume = {{136}}, + Year = {1964}} -% First-order response function of the uniform electron gas @article{HolAraSin-PRB-79, - author = {A. Holas and P. K. Aravind and K. S. Singwi}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{20}}, - pages = {4912}, - year = {1979}, -} + Author = {A. Holas and P. K. Aravind and K. S. Singwi}, + Journal = {Phys. Rev. B}, + Pages = {4912}, + Volume = {{20}}, + Year = {1979}} -% fully self-consistent GW on uniform electron gas @article{HolBar-PRB-98, - author = {B. 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Ziesche}, - pages = {6-11}, - year = {1991} - } + Address = {New York}, + Author = {A. Holas}, + Booktitle = {Electronic Structure of Solids}, + Editor = {P. Ziesche}, + Pages = {6-11}, + Publisher = {Nova Science}, + Year = {1991}} @article{HolPeg-JCP-18, -author = {J. W. Hollett and N. Pegoretti}, -journal = {J. Chem. Phys.}, -volume = {148}, -pages = {164111}, -year = {2018} -} + Author = {J. W. Hollett and N. Pegoretti}, + Journal = {J. Chem. Phys.}, + Pages = {164111}, + Volume = {148}, + Year = {2018}} -% acrolein @article{Hol-SA-63, -author = {J. M. Hollas}, -journal = {Spectrochim. Acta}, -volume = {19}, -pages = {1425}, -year = {1963} -} + Author = {J. M. Hollas}, + Journal = {Spectrochim. Acta}, + Pages = {1425}, + Volume = {19}, + Year = {1963}} -% spin-contamination @article{HuaFilUmr-JCP-98, - author = {C.-J. Huang and C. Filippi and C. J. Umrigar}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {8838}, - year = {1998}, - volume = {{108}} -} + Author = {C.-J. Huang and C. Filippi and C. J. Umrigar}, + Journal = {J. Chem. Phys.}, + Pages = {8838}, + Volume = {{108}}, + Year = {1998}} -% QMC calculations @article{HuaUmrNig-JCP-97, - author = {Chien-Jung Huang and C. J. Umrigar and M. P. Nightingale}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {3007}, - year = {1997}, - volume = {{107}} -} + Author = {Chien-Jung Huang and C. J. Umrigar and M. P. Nightingale}, + Journal = {J. Chem. Phys.}, + Pages = {3007}, + Volume = {{107}}, + Year = {1997}} -%Herzberg IV @book{HubHer-BOOK-79, - author = {K. P. Huber and G. Herzberg}, - title = {Molecular Spectra and Molecular Structure - IV. Constants of Diatomic -Molecules}, - publisher = {van Nostrand Reinhold Company}, - address = {}, - year = {1979} -} - - - - + Author = {K. P. Huber and G. Herzberg}, + Publisher = {van Nostrand Reinhold Company}, + Title = {Molecular Spectra and Molecular Structure - IV. 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Hubbard}, - title = {}, - journal = {Proc. R. Soc. London, Ser. A}, - volume = {{243}}, - pages = {336}, - year = {1958}, -} + Author = {J. Hubbard}, + Journal = {Proc. R. Soc. London, Ser. A}, + Pages = {336}, + Volume = {{243}}, + Year = {1958}} -# @article{HueGri-CP-08, -author = {Robert Huenerbein and Stefan Grimme}, -journal = {Chem. Phys.}, -volume = {343}, -pages = {362}, -year = {2008} -} + Author = {Robert Huenerbein and Stefan Grimme}, + Journal = {Chem. Phys.}, + Pages = {362}, + Volume = {343}, + Year = {2008}} -% dressed DFT @misc{HuiCas-ARX-10, - author = {M. Huix-Rotllant and M. E. Casida}, - title = {Formal Foundations of Dressed Time-Dependent Density-Functional Theory for Many-Electron Excitations}, -note={\url{http://arxiv.org/abs/1008.1478}} -} + Author = {M. Huix-Rotllant and M. E. Casida}, + Note = {\url{http://arxiv.org/abs/1008.1478}}, + Title = {Formal Foundations of Dressed Time-Dependent Density-Functional Theory for Many-Electron Excitations}} -%these @phdthesis{Hui-THESIS-11, - author = {M. Huix-Rotllant}, - title = {Improved correlation kernels for linear-response time-dependent density-functional theory}, - type = "{PhD thesis}", - school = {Universit\'e de Grenoble}, - year = {2011}, - address = {} -} + Author = {M. Huix-Rotllant}, + School = {Universit\'e de Grenoble}, + Title = {Improved correlation kernels for linear-response time-dependent density-functional theory}, + Type = {{PhD thesis}}, + Year = {2011}} -% local-field factor @article{IchUts-PRB-81, - author = {S. Ichimaru and K. Utsumi}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{24}}, - pages = {7385}, - year = {1981}, -} + Author = {S. Ichimaru and K. Utsumi}, + Journal = {Phys. Rev. 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Jpn.}, + Pages = {678}, + Volume = {33}, + Year = {1960}} -% range-separated RPA with srPBE @article{IreHenScu-JCP-11, - author = {R. M. Irelan and T. M. Henderson and G. E. Scuseria}, - journal = {J. Chem. Phys.}, - volume = {135}, - pages = {094105}, - year = {2011} -} + Author = {R. M. Irelan and T. M. Henderson and G. E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {094105}, + Volume = {135}, + Year = {2011}} -% calculations of denisties by HSF identity @article{Ish-CPL-89, - author = {I. Ishida}, - journal = {Chem. Phys. Lett.}, - volume = {158}, - pages = {217}, - year = {1989} -} + Author = {I. Ishida}, + Journal = {Chem. Phys. Lett.}, + Pages = {217}, + Volume = {158}, + Year = {1989}} -% spin-densities using HSF identity @article{Har-IJQC-85, - author = {K. Ishida}, - journal = {Int. J. Quantum. Chem.}, - volume = {28}, - pages = {349}, - year = {1985}, -} + Author = {K. Ishida}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {349}, + Volume = {28}, + Year = {1985}} -% spin-densities using HSF identity @article{Har-IJQC-86, - author = {K. Ishida}, - journal = {Int. J. Quantum. Chem.}, - volume = {30}, - pages = {543}, - year = {1986}, -} + Author = {K. Ishida}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {543}, + Volume = {30}, + Year = {1986}} -% @article{Ism-PRB-10, - author = {S. Ismail-Beigi}, - journal = {Phys. Rev. B}, - volume = {81}, - pages = {195126}, - year = {2010} -} - - - - - + Author = {S. Ismail-Beigi}, + Journal = {Phys. Rev. B}, + Pages = {195126}, + Volume = {81}, + Year = {2010}} @article{ivanov:10262, -author = {Stanislav Ivanov and Kieron Burke and Mel Levy}, -title = {Exact high-density limit of correlation potential for two-electron density}, -publisher = {AIP}, -year = {1999}, -journal = {The Journal of Chemical Physics}, -volume = {110}, -number = {21}, -pages = {10262-10268}, -keywords = {density functional theory; perturbation theory; wave functions}, -url = {http://link.aip.org/link/?JCP/110/10262/1} -} - - + Author = {Stanislav Ivanov and Kieron Burke and Mel Levy}, + Journal = {The Journal of Chemical Physics}, + Keywords = {density functional theory; perturbation theory; wave functions}, + Number = {21}, + Pages = {10262-10268}, + Publisher = {AIP}, + Title = {Exact high-density limit of correlation potential for two-electron density}, + Url = {http://link.aip.org/link/?JCP/110/10262/1}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/110/10262/1}} @article{IvaHirBar-JCP-02, -author = {S. Ivanov and S. Hirata and R. J. Bartlett}, -journal = {J. Chem. Phys.}, -volume = {116}, -pages = {1269}, -year = {2002} -} + Author = {S. Ivanov and S. Hirata and R. J. Bartlett}, + Journal = {J. Chem. Phys.}, + Pages = {1269}, + Volume = {116}, + Year = {2002}} @article{IvaHirBar-PRL-99, -author = {S. Ivanov and S. Hirata and R. J. Bartlett}, -journal = {Phys. Rev. Lett.}, -volume = {83}, -pages = {5455}, -year = {1999} -} + Author = {S. Ivanov and S. Hirata and R. J. Bartlett}, + Journal = {Phys. Rev. Lett.}, + Pages = {5455}, + Volume = {83}, + Year = {1999}} @article{IvaHirGraBar-JCP-03, -author = {S. Ivanov and S. Hirata and I. Grabowski and R. J. Bartlett}, -journal = {J. Chem. Phys.}, -volume = {118}, -pages = {461}, -year = {2003} -} + Author = {S. Ivanov and S. Hirata and I. Grabowski and R. J. Bartlett}, + Journal = {J. Chem. Phys.}, + Pages = {461}, + Volume = {118}, + Year = {2003}} @article{IvaLev-JCP-02, -author = {Stanislav Ivanov and Mel Levy}, -title = {Accurate correlation potentials from integral formulation of density functional perturbation theory}, -journal = {J. Chem. Phys.}, -volume = {116}, -pages = {6924}, -year = {2002} -} - - - - - - + Author = {Stanislav Ivanov and Mel Levy}, + Journal = {J. Chem. Phys.}, + Pages = {6924}, + Title = {Accurate correlation potentials from integral formulation of density functional perturbation theory}, + Volume = {116}, + Year = {2002}} @article{ivanov:7087, -author = {Stanislav Ivanov and Mel Levy}, -title = {Connections between ground-state energies from optimized-effective potential exchange-only and Hartree--Fock methods}, -publisher = {AIP}, -year = {2003}, -journal = {The Journal of Chemical Physics}, -volume = {119}, -number = {14}, -pages = {7087-7093}, -keywords = {ground states; HF calculations; perturbation theory}, -url = {http://link.aip.org/link/?JCP/119/7087/1} -} - - + Author = {Stanislav Ivanov and Mel Levy}, + Journal = {The Journal of Chemical Physics}, + Keywords = {ground states; HF calculations; perturbation theory}, + Number = {14}, + Pages = {7087-7093}, + Publisher = {AIP}, + Title = {Connections between ground-state energies from optimized-effective potential exchange-only and Hartree--Fock methods}, + Url = {http://link.aip.org/link/?JCP/119/7087/1}, + Volume = {119}, + Year = {2003}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/119/7087/1}} @article{IvaLev-JPCA-98, - author = {Stanislav Ivanov and Mel Levy}, - journal = {J. Phys. Chem. A}, - volume = {102}, - pages = {3151}, - year = {1998} -} - - - - + Author = {Stanislav Ivanov and Mel Levy}, + Journal = {J. Phys. Chem. A}, + Pages = {3151}, + Volume = {102}, + Year = {1998}} @article{ivanov:6280, -author = {Stanislav Ivanov and Roberto Lopez-Boada and Andreas Gorling and Mel Levy}, -title = {Closed-form expression relating the second-order component of the density functional theory correlation energy to its functional derivative}, -publisher = {AIP}, -year = {1998}, -journal = {The Journal of Chemical Physics}, -volume = {109}, -number = {15}, -pages = {6280-6286}, -keywords = {Fourier transforms; wave functions; density functional theory}, -url = {http://link.aip.org/link/?JCP/109/6280/1} -} + Author = {Stanislav Ivanov and Roberto Lopez-Boada and Andreas Gorling and Mel Levy}, + Journal = {The Journal of Chemical Physics}, + Keywords = {Fourier transforms; wave functions; density functional theory}, + Number = {15}, + Pages = {6280-6286}, + Publisher = {AIP}, + Title = {Closed-form expression relating the second-order component of the density functional theory correlation energy to its functional derivative}, + Url = {http://link.aip.org/link/?JCP/109/6280/1}, + Volume = {109}, + Year = {1998}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/109/6280/1}} - - -%Ivanov (Levy) @phdthesis{Iva-THESIS-97, - author = {S. Ivanov}, - title = {Correlation energies and pointwise identity for the DFT correlation potential in high-density scaling limit}, - school = {Tulane University}, - year = {1997}, - address = {} -} + Author = {S. Ivanov}, + School = {Tulane University}, + Title = {Correlation energies and pointwise identity for the DFT correlation potential in high-density scaling limit}, + Year = {1997}} -% @article{IzmStaScuDav-JCP-07, - author = {A. F. Izmaylov and V. N. Staroverov and G. E. Scuseria and E. R. Davidson}, - journal = {J. Chem. Phys.}, - volume = {127}, - pages = {084113}, - year = {2007} -} + Author = {A. F. Izmaylov and V. N. Staroverov and G. E. Scuseria and E. R. Davidson}, + Journal = {J. Chem. Phys.}, + Pages = {084113}, + Volume = {127}, + Year = {2007}} @article{JacDucBla-JCTC-15, - author = {D. Jacquemin and I. Duchemin and X. Blase}, - journal = {J. Chem. Theory Comput.}, - volume = {11}, - pages = {3290}, - year = {2015} -} + Author = {D. Jacquemin and I. Duchemin and X. Blase}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3290}, + Volume = {11}, + Year = {2015}} -% polarizability in LC-TDDFT @article{JacPerCioAda-JCC-08, - author = {D. Jacquemin and E. A. Perp\`ete and I. Ciofini and C. Adamo}, - journal = {J. Comput. Chem.}, - volume = {29}, - pages = {921}, - year = {2008} -} -% polarizability by LC-TDDFT + Author = {D. Jacquemin and E. A. Perp\`ete and I. Ciofini and C. Adamo}, + Journal = {J. Comput. Chem.}, + Pages = {921}, + Volume = {29}, + Year = {2008}} + @article{JacPerScaFriKobAda-JCP-07, - author = {D. Jacquemin and E. A. Perp\`ete and G. Scalmani and M. J. Frisch and R. Kobayashi and C. Adamo}, - journal = {J. Chem. Phys.}, - volume = {126}, - pages = {144105}, - year = {2007} -} + Author = {D. Jacquemin and E. A. Perp\`ete and G. Scalmani and M. J. Frisch and R. Kobayashi and C. Adamo}, + Journal = {J. Chem. Phys.}, + Pages = {144105}, + Volume = {126}, + Year = {2007}} -% benchmark TDDFT on organic molecules @article{JacWatPerAda-JCTC-09, - author = {D. Jacquemin and V. Wathelet and E. A. Perp\'ete and C. Adamo}, - journal = {J. Chem. Theory Comput.}, - volume = {5}, - pages = {2420}, - year = {2009} -} -% TDDFT N2 + Author = {D. Jacquemin and V. Wathelet and E. A. Perp\'ete and C. Adamo}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2420}, + Volume = {5}, + Year = {2009}} + @article{JamCasSal-JCP-96, -author = {C. Jamorski and M. E. Casida and D. R. Salahub}, -journal = {J. Chem. Phys.}, -volume = {104}, -pages = {5134}, -year = {1996} -} + Author = {C. Jamorski and M. E. Casida and D. R. Salahub}, + Journal = {J. Chem. Phys.}, + Pages = {5134}, + Volume = {104}, + Year = {1996}} -% range-separated RPA @article{JanHenScu-JCP-09b, - author = {B. G. Janesko and T. M. Henderson and G. E. Scuseria}, - journal = {J. Chem. Phys.}, - volume = {131}, - pages = {034110}, - year = {2009} -} + Author = {B. G. Janesko and T. M. Henderson and G. E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {034110}, + Volume = {131}, + Year = {2009}} -% range-separated RPA @article{JanHenScu-JCP-09, - author = {B. G. Janesko and T. M. Henderson and G. E. Scuseria}, - title = {Long-range-corrected hybrids including random phase approximation correlation}, - journal = {J. Chem. Phys.}, - volume = {130}, - pages = {081105}, - year = {2009} -} + Author = {B. G. Janesko and T. M. Henderson and G. E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {081105}, + Title = {Long-range-corrected hybrids including random phase approximation correlation}, + Volume = {130}, + Year = {2009}} + +@article{JanLiuAng-JCP-10, + Author = {G. Jansen and R.-F. Liu and J. G. \'Angyan}, + Journal = {J. Chem. Phys.}, + Pages = {154106}, + Volume = {133}, + Year = {2010}} -% - @article{JanLiuAng-JCP-10, - author = {G. Jansen and R.-F. Liu and J. G. \'Angyan}, - journal = {J. Chem. Phys.}, - volume = {133}, - pages = {154106}, - year = {2010} - } @article{Jan-NC-62, - author = {B. Jancovici}, - journal = {Nuovo Cimento}, - volume = {XXV}, - pages = {428}, - year = {1962} -} + Author = {B. Jancovici}, + Journal = {Nuovo Cimento}, + Pages = {428}, + Volume = {XXV}, + Year = {1962}} @article{Jan-PRB-78, - author = {J. F. Janak}, - journal = {Phys. Rev. B}, - volume = {18}, - pages = {7165}, - year = {1978} -} + Author = {J. F. Janak}, + Journal = {Phys. Rev. B}, + Pages = {7165}, + Volume = {18}, + Year = {1978}} - -% range-separated RPA @article{JanScu-JCP-09, - author = {B. G. Janesko and G. E. Scuseria}, - journal = {J. Chem. Phys.}, - volume = {131}, - pages = {154106}, - year = {2009} -} + Author = {B. G. Janesko and G. E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {154106}, + Volume = {131}, + Year = {2009}} -% range-separated direct MP2 (without exchange) @article{JanScu-PCCP-09, - author = {B. G. Janesko and G. E. Scuseria}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {11}, - pages = {9677}, - year = {2009} -} + Author = {B. G. Janesko and G. E. Scuseria}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {9677}, + Volume = {11}, + Year = {2009}} -%DFT not accurate for Z->inf @article{JarDav-PRA-98, - author = {A. A. Jarzecki and E. R. Davidson}, - title = {Ground-state energies of isoelectronic atomic series from density-functional theory: Exploring the accuracy of density functionals}, - journal = {Phys. Rev. A}, - pages = {1902}, - year = {1998}, - volume = {{58}} -} + Author = {A. A. Jarzecki and E. R. Davidson}, + Journal = {Phys. Rev. A}, + Pages = {1902}, + Title = {Ground-state energies of isoelectronic atomic series from density-functional theory: Exploring the accuracy of density functionals}, + Volume = {{58}}, + Year = {1998}} -% MCSCF @article{JenAgr-CP-86, - author = {H. J. Aa. Jensen and H. Agren}, - title = {}, - journal = {Chem. Phys.}, - volume = {104}, - pages = {229}, - year = {1986}, -} + Author = {H. J. Aa. Jensen and H. Agren}, + Journal = {Chem. Phys.}, + Pages = {229}, + Volume = {104}, + Year = {1986}} -% MCSCF @article{JenAgr-CPL-84, - author = {H. J. Aa. Jensen and H. Agren}, - title = {}, - journal = {Chem. Phys. Lett.}, - volume = {110}, - pages = {140}, - year = {1984}, -} + Author = {H. J. Aa. Jensen and H. Agren}, + Journal = {Chem. Phys. Lett.}, + Pages = {140}, + Volume = {110}, + Year = {1984}} -% methylene @article{JenBun-JCP-88, - author = {P. Jensen and P. R. Bunker}, - journal = {J. Chem. Phys.}, - volume = {89}, - pages = {1327}, - year = {1988} -} + Author = {P. Jensen and P. R. Bunker}, + Journal = {J. Chem. Phys.}, + Pages = {1327}, + Volume = {89}, + Year = {1988}} -% @article{JenDyaSauFae-JCP-96, -author = {H. J. Aa. Jensen and K. G. Dyall and T. Saue and K. F{\ae}gri}, -journal = {J. Chem. Phys.}, -volume = {104}, -pages = {4083}, -year = {1996} -} -%MCSCF + Author = {H. J. Aa. Jensen and K. G. Dyall and T. Saue and K. F{\ae}gri}, + Journal = {J. Chem. Phys.}, + Pages = {4083}, + Volume = {104}, + Year = {1996}} + @incollection{Jen-INC-94, - author = {H. J. Aa. Jensen}, - title = {}, - booktitle = {Relativistic and Electron Correlation Effects in Molecules and Solids}, - publisher = {Plenum}, - address = {New York}, - editor = {G. L. Malli}, - pages = {179}, - year = {1994} - } + Address = {New York}, + Author = {H. J. Aa. Jensen}, + Booktitle = {Relativistic and Electron Correlation Effects in Molecules and Solids}, + Editor = {G. L. Malli}, + Pages = {179}, + Publisher = {Plenum}, + Year = {1994}} -% MCSCF @article{JenJorAgr-JCP-87, - author = {H. J. Aa. Jensen and P. Jorgensen and H. Agren}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {451}, - year = {1987}, - volume = {{87}} -} + Author = {H. J. Aa. Jensen and P. Jorgensen and H. Agren}, + Journal = {J. Chem. Phys.}, + Pages = {451}, + Volume = {{87}}, + Year = {1987}} -% MCSCF @article{JenJorAgrOls-JCP-88, - author = {H. J. Aa. Jensen and P. J{\o}rgensen and H. Agren and J. Olsen}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {3834}, - year = {1988}, - volume = {{88}} -} + Author = {H. J. Aa. Jensen and P. J{\o}rgensen and H. Agren and J. Olsen}, + Journal = {J. Chem. Phys.}, + Pages = {3834}, + Volume = {{88}}, + Year = {1988}} -% MCSCF @article{JenJor-JCP-84, - author = {H. J. Aa. Jensen and P. J{\o}rgensen}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {1204}, - year = {1984}, - volume = {{80}} -} + Author = {H. J. Aa. Jensen and P. J{\o}rgensen}, + Journal = {J. Chem. Phys.}, + Pages = {1204}, + Volume = {{80}}, + Year = {1984}} -@ARTICLE{JiaEng-JCP-07, - author = {Hong Jiang and Eberhard Engel}, - title = {Random-phase-approximation-based correlation energy functionals: - Benchmark results for atoms}, - journal = {J. Chem. Phys.}, - year = {2007}, - volume = {127}, - pages = {184108}, - doi = {10.1063/1.2795707}, - keywords = {density functional theory; eigenvalues and eigenfunctions; ground - states; ionisation potential; orbital calculations; perturbation - theory; potential energy functions} -} +@article{JiaEng-JCP-07, + Author = {Hong Jiang and Eberhard Engel}, + Doi = {10.1063/1.2795707}, + Journal = {J. Chem. Phys.}, + Keywords = {density functional theory; eigenvalues and eigenfunctions; ground states; ionisation potential; orbital calculations; perturbation theory; potential energy functions}, + Pages = {184108}, + Title = {Random-phase-approximation-based correlation energy functionals: Benchmark results for atoms}, + Volume = {127}, + Year = {2007}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.2795707}} -% polarizability and C6 coefficients in TDDFT @article{JieNorSer-JCP-05, - author = {A. Jiemchooroj and P. Norman and Bo E. Sernelius}, - journal = {J. Chem. Phys.}, - volume = {123}, - pages = {124312}, - year = {2005} -} + Author = {A. Jiemchooroj and P. Norman and Bo E. Sernelius}, + Journal = {J. Chem. Phys.}, + Pages = {124312}, + Volume = {123}, + Year = {2005}} -% polarizability and C6 coefficients in TDDFT @article{JieNorSer-JCP-06, - author = {A. Jiemchooroj and P. Norman and Bo E. Sernelius}, - journal = {J. Chem. Phys.}, - volume = {125}, - pages = {124306}, - year = {2006} -} + Author = {A. Jiemchooroj and P. Norman and Bo E. Sernelius}, + Journal = {J. Chem. Phys.}, + Pages = {124306}, + Volume = {125}, + Year = {2006}} -% post-HF vdW @article{JohBec-JCP-05b, - author = {E. R. Johnson and A. D. Becke}, - journal = {J. Chem. Phys.}, - volume = {123}, - pages = {024101}, - year = {2005} -} - + Author = {E. R. Johnson and A. D. Becke}, + Journal = {J. Chem. Phys.}, + Pages = {024101}, + Volume = {123}, + Year = {2005}} @article{JohMorCohYan-JCP-08, - author = {E. R. Johnson and P. Mori-S{\'a}nchez and A. J. Cohen and W. Yang}, - journal = {J. Chem. Phys.}, - volume = {129}, - pages = {204112}, - year = {2008} -} + Author = {E. R. Johnson and P. Mori-S{\'a}nchez and A. J. Cohen and W. Yang}, + Journal = {J. Chem. Phys.}, + Pages = {204112}, + Volume = {129}, + Year = {2008}} -%review DFT; LDA better than expected @article{JonGun-RMP-89, - author = {R. O. Jones and O. Gunnarsson}, - title = {}, - journal = {Rev. Mod. Phys.}, - pages = {689}, - year = {1989}, - volume = {{61}} -} - - - - + Author = {R. O. Jones and O. Gunnarsson}, + Journal = {Rev. Mod. Phys.}, + Pages = {689}, + Volume = {{61}}, + Year = {1989}} @article{jones:325, -author = {R. O. Jones}, -collaboration = {}, -title = {Energy surfaces of low-lying states of O[sub 3] and SO[sub 2]}, -publisher = {AIP}, -year = {1985}, -journal = {The Journal of Chemical Physics}, -volume = {82}, -number = {1}, -pages = {325-332}, -keywords = {OZONE; SULFUR DIOXIDE; GROUND STATES; EXCITED STATES; ELECTRONIC STRUCTURE; CONFIGURATION INTERACTION; DISSOCIATION ENERGY; ATMOSPHERIC CHEMISTRY}, -url = {http://link.aip.org/link/?JCP/82/325/1} -} + Author = {R. O. Jones}, + Journal = {The Journal of Chemical Physics}, + Keywords = {OZONE; SULFUR DIOXIDE; GROUND STATES; EXCITED STATES; ELECTRONIC STRUCTURE; CONFIGURATION INTERACTION; DISSOCIATION ENERGY; ATMOSPHERIC CHEMISTRY}, + Number = {1}, + Pages = {325-332}, + Publisher = {AIP}, + Title = {Energy surfaces of low-lying states of O[sub 3] and SO[sub 2]}, + Url = {http://link.aip.org/link/?JCP/82/325/1}, + Volume = {82}, + Year = {1985}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/82/325/1}} - - -% molecular gradients and Hessian @article{JorSim-JCP-83, - author = {P. J{\o}rgensen and J. Simons}, - journal = {J. Chem. Phys.}, - volume = {79}, - pages = {334}, - year = {1983} -} + Author = {P. J{\o}rgensen and J. Simons}, + Journal = {J. Chem. Phys.}, + Pages = {334}, + Volume = {79}, + Year = {1983}} -% accurate calculation along linear adiabatic connection @article{JouSri-JCP-98, -author = {Daniel P. Joubert and G. P. Strivastava}, -journal = {J. Chem. Phys.}, -volume = {109}, -pages = {5212}, -year = {1998} -} + Author = {Daniel P. Joubert and G. P. Strivastava}, + Journal = {J. Chem. Phys.}, + Pages = {5212}, + Volume = {109}, + Year = {1998}} -% S22 set @article{JurSpoCerHob-PCCP-06, - author = {P. Jure{\v c}ka and J. {\v S}poner and J. {\v C}ern{\' y} and P. Hobza}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {8}, - pages = {1985}, - year = {2006} -} + Author = {P. Jure{\v c}ka and J. {\v S}poner and J. {\v C}ern{\'y} and P. Hobza}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {1985}, + Volume = {8}, + Year = {2006}} -% Excited-state from CDFT-CI @article{KadVoo-JCP-10, - author = "{B. Kaduk and T. Van Voorhis}", - title = {}, - journal = {J. Chem. Phys.}, - volume = {133}, - pages = {061102}, - year = {2010} -} + Author = {{B. Kaduk and T. Van Voorhis}}, + Journal = {J. Chem. Phys.}, + Pages = {061102}, + Volume = {133}, + Year = {2010}} + @misc{KalMusTou-JJJ-19, - author = {C. Kalai and B. Mussard and J. Toulouse}, - note = {Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations \href{https://arxiv.org/abs/1905.01014}{arXiv:1905.01014}} -} + Author = {C. Kalai and B. Mussard and J. Toulouse}, + Note = {Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations \href{https://arxiv.org/abs/1905.01014}{arXiv:1905.01014}}} -@article{KalTou-JCP-18, - author = {C. Kalai and J. Toulouse}, - title = {A general range-separated double-hybrid density-functional theory}, - journal = {J. Chem. Phys.}, - volume = {148}, - pages = {164105}, - year = {2018}, - doi = {10.1063/1.5025561} -} - -@misc{KalTou-JJJ-XX-note1, - note = {The geometries are available in the Minnesota Database at http://comp.chem.umn.edu/db/.} -} @misc{KalTou-JJJ-XX-note2, - note = {The term ``range-separated double hybrid (RSDH)'' has already been used in Ref.~\onlinecite{SanCivUsvTouShaMas-JCP-15} to designate the RSH+MP2 method and in Refs.~\onlinecite{CorStoJenFro-PRA-13,CorFro-IJQC-14} to generically designate several kinds of range-separated MP2/DFT hybrids. In the present work, we use RSDH to designate the specific scheme corresponding to Eq.~(\ref{EmulRSDH}).} -} + Note = {The term ``range-separated double hybrid (RSDH)'' has already been used in Ref.~\onlinecite{SanCivUsvTouShaMas-JCP-15} to designate the RSH+MP2 method and in Refs.~\onlinecite{CorStoJenFro-PRA-13,CorFro-IJQC-14} to generically designate several kinds of range-separated MP2/DFT hybrids. In the present work, we use RSDH to designate the specific scheme corresponding to Eq.~(\ref{EmulRSDH}).}} + @misc{KalTou-JJJ-XX-note3, - note = {We use the AE49 set of Fast {\it et al.}~\cite{FasCorSanTru-JPCA-99} to facilitate comparisons with previous related works~\cite{ShaTouSav-JCP-11,SouShaTou-JCP-14,MusReiAngTou-JCP-15} where this set was used. We do not expect any special difficulties with the six molecules that have been dropped from the G2-1 set.} -} -% LC-TDDFT for linear and non-linear optical properties + Note = {We use the AE49 set of Fast {\it et al.}~\cite{FasCorSanTru-JPCA-99} to facilitate comparisons with previous related works~\cite{ShaTouSav-JCP-11,SouShaTou-JCP-14,MusReiAngTou-JCP-15} where this set was used. We do not expect any special difficulties with the six molecules that have been dropped from the G2-1 set.}} + @article{KamSekTsuHir-JCP-05, - author = {M. Kamiya and H. Sekino and T. Tsuneda and K. Hirao}, - journal = {J. Chem. Phys.}, - volume = {122}, - pages = {234111}, - year = {2005} -} + Author = {M. Kamiya and H. Sekino and T. Tsuneda and K. Hirao}, + Journal = {J. Chem. Phys.}, + Pages = {234111}, + Volume = {122}, + Year = {2005}} -%LR exact exhange + SR GGA exchange functional for van der Waals @article{KamTsuHir-JCP-02, - author = {M. Kamiya and T. Tsuneda and K. Hirao}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {6010}, - year = {2002}, - volume = {{117}} -} + Author = {M. Kamiya and T. Tsuneda and K. Hirao}, + Journal = {J. Chem. Phys.}, + Pages = {6010}, + Volume = {{117}}, + Year = {2002}} -% @article{KanBec-JCTC-10, - author = {F. O. Kannemann and Axel D. Becke}, - title = "{van der Waals interactions in density-functional theory: -Intermolecular complexes}", - journal = {J. Chem. Theory Comput.}, - volume = {6}, - pages = {1081}, - year = {2010} -} + Author = {F. O. Kannemann and Axel D. Becke}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1081}, + Title = {{van der Waals interactions in density-functional theory: Intermolecular complexes}}, + Volume = {6}, + Year = {2010}} + @article{KarDaoMar-CPL-11, - author = {A. Karton and S. Daon and J. M. L. Martin}, - title = {}, - journal = {Chem. Phys. Lett.}, - volume = {510}, - pages = {165}, - year = {2011} -} + Author = {A. Karton and S. Daon and J. M. L. Martin}, + Journal = {Chem. Phys. Lett.}, + Pages = {165}, + Volume = {510}, + Year = {2011}} @article{Kar-JCP-03, -author = {V. V. Karasiev}, -journal = {J. Chem. Phys.}, -volume = {118}, -pages = {8576}, -year = {2003} -} + Author = {V. V. Karasiev}, + Journal = {J. Chem. Phys.}, + Pages = {8576}, + Volume = {118}, + Year = {2003}} @article{KarKroKum-JCP-13, -author = {A. Karolewski and L. Kronik and S. K\"ummel}, -journal = {J. Chem. Phys.}, -volume = {138}, -pages = {204115}, -year = {2013} -} + Author = {A. Karolewski and L. Kronik and S. K\"ummel}, + Journal = {J. Chem. Phys.}, + Pages = {204115}, + Volume = {138}, + Year = {2013}} -% f12 double hybrids @article{KarMar-JCP-11, -author = {Amit Karton and J. M. L. Martin}, -journal = {J. Chem. Phys.}, -volume = {135}, -pages = {144119}, -year = {2011} -} + Author = {Amit Karton and J. M. L. Martin}, + Journal = {J. Chem. Phys.}, + Pages = {144119}, + Volume = {135}, + Year = {2011}} -% reoptimized double-hybrid functionals @article{KarTarLamSchMar-JPCA-08, - author = {Amir Karton and Alex Tarnopolsky and Jean-Francois Lam\`ere and George C. Schatz and Jan M. L. Martin}, - journal = {J. Phys. Chem. A}, - volume = {112}, - pages = {12868}, - year = {2008} -} + Author = {Amir Karton and Alex Tarnopolsky and Jean-Francois Lam\`ere and George C. Schatz and Jan M. L. Martin}, + Journal = {J. Phys. Chem. A}, + Pages = {12868}, + Volume = {112}, + Year = {2008}} -% Kato cusp condition @article{Kat-CPAM-57, - author = {T. Kato}, - title = "{On the eigenfunctions of many-particle systems in quantum mechanics}", - journal = {Comm. Pure Appl. Math.}, - pages = {151}, - year = {1957}, - volume = {10} -} + Author = {T. Kato}, + Journal = {Comm. Pure Appl. Math.}, + Pages = {151}, + Title = {{On the eigenfunctions of many-particle systems in quantum mechanics}}, + Volume = {10}, + Year = {1957}} -% intracule for studying Hund's rule @article{Kat-PRA-72, - author = {J. Katriel}, - journal = {Phys. Rev. A}, - volume = {5}, - pages = {1990}, - year = {1972} -} + Author = {J. Katriel}, + Journal = {Phys. Rev. A}, + Pages = {1990}, + Volume = {5}, + Year = {1972}} -% genrerisaltion of HSF idenity for arbitrary dimensions @article{Kat-PRA-80, - author = {J. Katriel}, - journal = {Phys. Rev. A}, - volume = {21}, - pages = {1067}, - year = {1980} -} + Author = {J. Katriel}, + Journal = {Phys. Rev. A}, + Pages = {1067}, + Volume = {21}, + Year = {1980}} -# Gaussian basis for continuum @article{KauBauJun-JPB-89, - author = {K. Kaufmann and W. Baumeistert and M. Jungen}, - title = "{Universal Gaussian basis sets for an optimum representation of -Rydberg and continuum wavefunctions}", - journal = {J. Phys. B}, - volume = {22}, - pages = {2223}, - year = {1989} -} + Author = {K. Kaufmann and W. Baumeistert and M. Jungen}, + Journal = {J. Phys. B}, + Pages = {2223}, + Title = {{Universal Gaussian basis sets for an optimum representation of Rydberg and continuum wavefunctions}}, + Volume = {22}, + Year = {1989}} -% C6 coefficients of fullerenes @article{KauNorSai-JCP-13, -author = {J. Kauczor and P. Norman and W. A. Saidi}, -journal = {J. Chem. Phys.}, -volume = {138}, -pages = {114107}, -year = {2013} -} + Author = {J. Kauczor and P. Norman and W. A. Saidi}, + Journal = {J. Chem. Phys.}, + Pages = {114107}, + Volume = {138}, + Year = {2013}} -%Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions @article{KenDunHar-JCP-92, -author = {R. A. Kendall and T. H. Dunning and R. J. Harrison}, -journal = {J. Chem. Phys.}, -volume = {96}, -pages = {6796}, -year = {1992} -} + Author = {R. A. Kendall and T. H. Dunning and R. J. Harrison}, + Journal = {J. Chem. Phys.}, + Pages = {6796}, + Volume = {96}, + Year = {1992}} @article{KhaHof-JCP-04, -author = {Yuriy G. Khait and Mark R. Hoffmann}, -title = {Multireference spin-adapted variant of density functional theory}, -year = {2004}, -journal = {J. Chem. Phys.}, -volume = {120}, -pages = {5005} -} + Author = {Yuriy G. Khait and Mark R. Hoffmann}, + Journal = {J. Chem. Phys.}, + Pages = {5005}, + Title = {Multireference spin-adapted variant of density functional theory}, + Volume = {120}, + Year = {2004}} -% augmented Hessian method @article{KhaPanAve-IJQC-95, - author = {Yu. G. Khait and A. I. Panin and A. S. Averyanov}, - journal = {Int. J. Quantum Chem.}, - volume = {54}, - pages = {329}, - year = {1995} -} + Author = {Yu. G. Khait and A. I. Panin and A. S. Averyanov}, + Journal = {Int. J. Quantum Chem.}, + Pages = {329}, + Volume = {54}, + Year = {1995}} -%Cusp pair density @article{Kim-PRA-73, - author = {J. C. Kimball}, - journal = {Phys. Rev. A}, - pages = {1648}, - year = {1973}, - volume = {{7}} -} + Author = {J. C. Kimball}, + Journal = {Phys. Rev. A}, + Pages = {1648}, + Volume = {{7}}, + Year = {1973}} -%gxc(0) for rs->0 @article{Kim-PRB-76, - author = {J. C. Kimball}, - journal = {Phys. Rev. B}, - pages = {2371}, - year = {1976}, - volume = {14} -} + Author = {J. C. Kimball}, + Journal = {Phys. Rev. B}, + Pages = {2371}, + Volume = {14}, + Year = {1976}} -% polarizability by LC-TDDFT @article{KirBonRamChaMatSek-JCP-08, - author = {Bernard Kirtman and Sean Bonness and Alejandro Ramirez-Solis and Benoit Champagne and Hironori Matsumoto and Hideo Sekino}, - journal = {J. Chem. Phys.}, - volume = {128}, - pages = {114108}, - year = {2008} -} + Author = {Bernard Kirtman and Sean Bonness and Alejandro Ramirez-Solis and Benoit Champagne and Hironori Matsumoto and Hideo Sekino}, + Journal = {J. Chem. Phys.}, + Pages = {114108}, + Volume = {128}, + Year = {2008}} @incollection{KlaGil-AQC-12, -title = {On Resonance: A First Glance into the Behavior of Unstable States}, -author = {Shachar Klaiman and Ido Gilary}, -booktitle = {Advances in Quantum Chemistry Vol. 63}, -pages = "1", -editor = {Cleanthes A. Nicolaides and Erkki Br\"andas and John R. Sabin}, -publisher = "Academic Press", -year = "2012" -} -#TDCIS + Author = {Shachar Klaiman and Ido Gilary}, + Booktitle = {Advances in Quantum Chemistry Vol. 63}, + Editor = {Cleanthes A. Nicolaides and Erkki Br\"andas and John R. Sabin}, + Pages = {1}, + Publisher = {Academic Press}, + Title = {On Resonance: A First Glance into the Behavior of Unstable States}, + Year = {2012}} + @article{Kla-PRB-03, - author = {T. Klamroth}, - journal = {Phys. Rev. B}, - volume = {68}, - pages = {245421}, - year = {2003} -} + Author = {T. Klamroth}, + Journal = {Phys. Rev. B}, + Pages = {245421}, + Volume = {68}, + Year = {2003}} - -% idea of FN approx @article{KlePic-JCP-76, -author = {D. J. Klein and H. M. Pickett}, -title = "{Nodal hypersurfaces and Anderson's random-walk simulation -of the Schr\"odinger equation}", -year = {1976}, -journal = {J. Chem. Phys.}, -volume = {64}, -pages = {4811} -} + Author = {D. J. Klein and H. M. Pickett}, + Journal = {J. Chem. Phys.}, + Pages = {4811}, + Title = {{Nodal hypersurfaces and Anderson's random-walk simulation of the Schr\"odinger equation}}, + Volume = {64}, + Year = {1976}} -# vdW in DFT @article{KliMic-JCP-12, -author = {J. Klime{\v s} and A. Michaelides}, -title = {Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory}, -journal = {J. Chem. Phys.}, -volume = {137}, -pages = {120901}, -year = {2012} -} + Author = {J. Klime{\v s} and A. Michaelides}, + Journal = {J. Chem. Phys.}, + Pages = {120901}, + Title = {Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory}, + Volume = {137}, + Year = {2012}} -# basis convergence @article{KloBakJorOlsHel-JPB-99, - author = {W. Klopper and K. L. Bak and P. J{\o}rgensen and J. Olsen and T. Helgaker}, - journal = {J. Phys. B}, - volume = {32}, - pages = {R103}, - year = {1999} -} + Author = {W. Klopper and K. L. Bak and P. J{\o}rgensen and J. Olsen and T. Helgaker}, + Journal = {J. Phys. B}, + Pages = {R103}, + Volume = {32}, + Year = {1999}} -% @article{Klo-MP-01, - author = {W. Klopper}, - journal = {Mol. Phys.}, - volume = {99}, - pages = {481}, - year = {2001} -} + Author = {W. Klopper}, + Journal = {Mol. Phys.}, + Pages = {481}, + Volume = {99}, + Year = {2001}} @article{KloSam-JCP-02, -author = {W. Klopper and C. M. Samson}, -journal = {J. Chem. Phys.}, -volume = {116}, -pages = {6397}, -year = {2002} -} + Author = {W. Klopper and C. M. Samson}, + Journal = {J. Chem. Phys.}, + Pages = {6397}, + Volume = {116}, + Year = {2002}} -% RPA @article{KloTeaCorPedHel-CPL-11, - author = {W. Klopper and A. M. Teale and S. Coriani and T. B. Pedersen and T. Helgaker}, - journal = {Chem. Phys. Lett.}, - volume = {510}, - pages = {147}, - year = {2011}, -} + Author = {W. Klopper and A. M. Teale and S. Coriani and T. B. Pedersen and T. Helgaker}, + Journal = {Chem. Phys. Lett.}, + Pages = {147}, + Volume = {510}, + Year = {2011}} -%review of ab initio methods @incollection{KnoSchWer-INC-00, - author = {P. J. Knowles and M. Sch\"{u}tz and H.-J. Werner}, - title = {Ab Initio Methods for Electron Correlation in Molecules}, - booktitle = {Modern Methods and Algorithms of Quantum Chemistry}, - volume = {1}, - publisher = {NIC}, - address = {J\"{u}lich}, - editor = {J. Grotendorst}, - pages = {61-151}, - year = {2000} - } + Address = {J\"{u}lich}, + Author = {P. J. Knowles and M. Sch\"{u}tz and H.-J. Werner}, + Booktitle = {Modern Methods and Algorithms of Quantum Chemistry}, + Editor = {J. Grotendorst}, + Pages = {61-151}, + Publisher = {NIC}, + Title = {Ab Initio Methods for Electron Correlation in Molecules}, + Volume = {1}, + Year = {2000}} -% MRCI @article{KnoWer-CPL-88, - author = {P. J. Knowles and H-J. Werner}, - title = {}, - journal = {Chem. Phys. Lett.}, - pages = {145}, - year = {1988}, - volume = {{514}} -} + Author = {P. J. Knowles and H-J. Werner}, + Journal = {Chem. Phys. Lett.}, + Pages = {145}, + Volume = {{514}}, + Year = {1988}} -% DFT @book{KocHol-BOOK-01, - author = {W. Koch and M. C. Holthausen}, - title = {A Chemist's Guide To Density Functional Theory}, - year = {2001}, - publisher = {Wiley-VCH}, - address = {New York} -} + Address = {New York}, + Author = {W. Koch and M. C. Holthausen}, + Publisher = {Wiley-VCH}, + Title = {A Chemist's Guide To Density Functional Theory}, + Year = {2001}} -% I(0) and d(0), Z-dependence @article{Kog-JCP-01b, - author = {T. Koga}, - journal = {J. Chem. Phys.}, - volume = {114}, - pages = {102}, - year = {2001} -} + Author = {T. Koga}, + Journal = {J. Chem. Phys.}, + Pages = {102}, + Volume = {114}, + Year = {2001}} -% MCSCF intracule for Be @article{Kog-JCP-02, - author = {T. Koga}, - journal = {J. Chem. Phys.}, - volume = {116}, - pages = {6614}, - year = {2002} -} + Author = {T. Koga}, + Journal = {J. Chem. Phys.}, + Pages = {6614}, + Volume = {116}, + Year = {2002}} -% energy functional of intracule @article{Kog-JCP-90, - author = {T. Koga}, - journal = {J. Chem. Phys.}, - volume = {93}, - pages = {5856}, - year = {1990} -} + Author = {T. Koga}, + Journal = {J. Chem. Phys.}, + Pages = {5856}, + Volume = {93}, + Year = {1990}} -% intracules and extracules for atoms in numerical HF @article{KogMatDehTha-JCP-99, - author = {T. Koga and H. Matsuyama and S. Dehesa and A. J. Thakkar}, - journal = {J. Chem. Phys.}, - volume = {110}, - pages = {5763}, - year = {1999} -} + Author = {T. Koga and H. Matsuyama and S. Dehesa and A. J. Thakkar}, + Journal = {J. Chem. Phys.}, + Pages = {5763}, + Volume = {110}, + Year = {1999}} -% second moments of intracules @article{KogMat-JCP-01, - author = {T. Koga and H. Matsuyama}, - journal = {J. Chem. Phys.}, - volume = {115}, - pages = {3984}, - year = {2001} -} + Author = {T. Koga and H. Matsuyama}, + Journal = {J. Chem. Phys.}, + Pages = {3984}, + Volume = {115}, + Year = {2001}} -% @article{KogMat-JCP-97, - author = {T. Koga and H. Matsuyama}, - journal = {J. Chem. Phys.}, - volume = {107}, - pages = {10062}, - year = {1997} -} + Author = {T. Koga and H. Matsuyama}, + Journal = {J. Chem. Phys.}, + Pages = {10062}, + Volume = {107}, + Year = {1997}} -% Reoptimized Clementi-Roetti Slater basis sets @article{KogTatTha-PRA-93, - author = {T. Koga and H. Tatewaki and A. J. Thakkar}, - journal = {Phys. Rev. A}, - pages = {4510}, - year = {1993}, - volume = {{47}} -} + Author = {T. Koga and H. Tatewaki and A. J. Thakkar}, + Journal = {Phys. Rev. A}, + Pages = {4510}, + Volume = {{47}}, + Year = {1993}} -% @article{KohBecPar-JPC-96, - author = {W. Kohn and A. D. Becke and R. G. Parr}, - title = {}, - journal = {J. Phys. Chem.}, - pages = {12974}, - year = {1996}, - volume = {{31}} -} + Author = {W. Kohn and A. D. Becke and R. G. Parr}, + Journal = {J. Phys. Chem.}, + Pages = {12974}, + Volume = {{31}}, + Year = {1996}} -% @article{Koh-CPL-93, - author = {W. Kohn}, - journal = {Chem. Phys. Lett.}, - volume = {208}, - pages = {167}, - year = {1993} -} + Author = {W. Kohn}, + Journal = {Chem. Phys. Lett.}, + Pages = {167}, + Volume = {208}, + Year = {1993}} -% LR/LR separation @misc{KohHan-JJJ-XXa, - author = {W. Kohn and W. Hanke}, - note = {unpublished} -} + Author = {W. Kohn and W. Hanke}, + Note = {unpublished}} -% LR/LR separation @misc{KohHan-JJJ-XX, - author = {W. Kohn and W. Hanke}, - note = {unpublished} -} + Author = {W. Kohn and W. Hanke}, + Note = {unpublished}} -% On the Hund's rule @article{Koh-JCP-72, - author = {A. D. Kohl}, - title = {}, - journal = {J. Chem. Phys.}, - volume = {56}, - pages = {4236}, - year = {1972} -} + Author = {A. D. Kohl}, + Journal = {J. Chem. Phys.}, + Pages = {4236}, + Volume = {56}, + Year = {1972}} -%LR-SR for VdW @article{KohMeiMak-PRL-98, - author = {W. Kohn and Y. Meir and D. E. Makarov}, - journal = {Phys. Rev. Lett.}, - pages = {4153}, - year = {1998}, - volume = {80} -} + Author = {W. Kohn and Y. Meir and D. E. Makarov}, + Journal = {Phys. Rev. Lett.}, + Pages = {4153}, + Volume = {80}, + Year = {1998}} -%Nobel lecture @article{Koh-RMP-99, - author = {W. Kohn}, - title = "{Nobel Lecture: Electronic structure of matter - wave functions and density functionals}", - journal = {Rev. Mod. Phys.}, - pages = {1253}, - year = {1999}, - volume = {{71}} -} + Author = {W. Kohn}, + Journal = {Rev. Mod. Phys.}, + Pages = {1253}, + Title = {{Nobel Lecture: Electronic structure of matter - wave functions and density functionals}}, + Volume = {{71}}, + Year = {1999}} -%Kohn-Sham method @article{KohSha-PR-65, - author = {W. Kohn and L. J. Sham}, - journal = {Phys. Rev.}, - pages = {A1133}, - year = {1965}, - volume = {140} -} + Author = {W. Kohn and L. J. Sham}, + Journal = {Phys. Rev.}, + Pages = {A1133}, + Volume = {140}, + Year = {1965}} -% @article{KolMit-RPP-11, -author = {J. Koloren\v{c} and L. Mitas}, -title = "{Applications of quantum Monte Carlo methods in condensed systems}", -journal = {Rep. Prog. Phys.}, -volume = {74}, -pages = {026502}, -year = {2011} -} + Author = {J. Koloren\v{c} and L. Mitas}, + Journal = {Rep. Prog. Phys.}, + Pages = {026502}, + Title = {{Applications of quantum Monte Carlo methods in condensed systems}}, + Volume = {74}, + Year = {2011}} -% STO-NG for QMC @misc{KolReiAss-JJJ-XX, - author = {A. Kollias and P. Reinhardt and R. Assaraf}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {}, - note = {unpublished.} -} + Author = {A. Kollias and P. Reinhardt and R. Assaraf}, + Note = {unpublished.}} -% note = {in preparation. A variety of Slater basis functions along with STO-NG expansions are available at the following website: http://www.slaterbasissetlibrary.net/.} @article{KolTho-NL-12, -author = {Kolb, Brian and Thonhauser, T.}, -title = {Molecular biology at the quantum level: can modern density functional theory forge the path?}, -journal = {Nano Life}, -volume = {02}, -number = {02}, -pages = {1230006}, -year = {2012}, -doi = {10.1142/S1793984412300063} -} -@ARTICLE{KonHat-PRA-84, - author = {Akihiro Kono and Shuzo Hattori}, - journal = {Phys. Rev. A}, - volume = {29}, - pages = {2981}, - year = {1984} -} + Author = {Kolb, Brian and Thonhauser, T.}, + Doi = {10.1142/S1793984412300063}, + Journal = {Nano Life}, + Number = {02}, + Pages = {1230006}, + Title = {Molecular biology at the quantum level: can modern density functional theory forge the path?}, + Volume = {02}, + Year = {2012}, + Bdsk-Url-1 = {https://doi.org/10.1142/S1793984412300063}} + +@article{KonHat-PRA-84, + Author = {Akihiro Kono and Shuzo Hattori}, + Journal = {Phys. Rev. A}, + Pages = {2981}, + Volume = {29}, + Year = {1984}} -% aug-cc-V5Z for Ca @article{KopPet-JPCA-02, - author = {Jacek Koput and Kirk A. Peterson}, - journal = {J. Phys. Chem. A}, - volume = {106}, - pages = {9595}, - year = {2002} -} + Author = {Jacek Koput and Kirk A. Peterson}, + Journal = {J. Phys. Chem. A}, + Pages = {9595}, + Volume = {106}, + Year = {2002}} @article{KorBouDucBlaMarBot-JCTC-14, - author = {S. K\"orbel and P. Boulanger and I. Duchemin and X. Blase and M. A. L. Maarques and S. Botti}, - journal = {J. Chem. Theory Comput.}, - volume = {10}, - pages = {3934}, - year = {2014} -} + Author = {S. K\"orbel and P. Boulanger and I. Duchemin and X. Blase and M. A. L. Maarques and S. Botti}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3934}, + Volume = {10}, + Year = {2014}} -% QMC@home for noncovalent interactions @article{KorLucGri-JPCA-08, - author = {M. Korth and A. L\"uchow and S. Grimme}, - journal = {J. Phys. Chem. A}, - volume = {112}, - pages = {2104}, - year = {2008} -} + Author = {M. Korth and A. L\"uchow and S. Grimme}, + Journal = {J. Phys. Chem. A}, + Pages = {2104}, + Volume = {112}, + Year = {2008}} @article{KosKos-JCP-86, -author = {R. Kosloff and D. Kosloff}, -journal = {J. Comput. Phys.}, -volume = {63}, -pages = {363}, -year = {1986} -} -% Delta SCF + Author = {R. Kosloff and D. Kosloff}, + Journal = {J. Comput. Phys.}, + Pages = {363}, + Volume = {63}, + Year = {1986}} + @article{KowYosVoo-JCP-11, - author = "{T. Kowalczyk, S. R. Yorst, and T. Van Voorhis}", - title = {}, - journal = {J. Chem. Phys.}, - volume = {134}, - pages = {054128}, - year = {2011} -} + Author = {{T. Kowalczyk, S. R. Yorst, and T. Van Voorhis}}, + Journal = {J. Chem. Phys.}, + Pages = {054128}, + Volume = {134}, + Year = {2011}} + @article{KozGruMar-JPCC-10, - author = {Sebastian Kozuch and David Gruzman and Jan M. L. Martin}, - journal = {J. Phys. Chem. C}, - volume = {114}, - pages = {20801}, - year = {2010} -} + Author = {Sebastian Kozuch and David Gruzman and Jan M. L. Martin}, + Journal = {J. Phys. Chem. C}, + Pages = {20801}, + Volume = {114}, + Year = {2010}} @article{KozMar-JCC-13, - author = {S. Kozuch and J. M. L. Martin}, - journal = {J. Comput. Chem.}, - volume = {34}, - pages = {2327}, - year = {2013} -} + Author = {S. Kozuch and J. M. L. Martin}, + Journal = {J. Comput. Chem.}, + Pages = {2327}, + Volume = {34}, + Year = {2013}} + @article{KozMar-PCCP-11, - author = {S. Kozuch and J. M. L. Martin}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {13}, - pages = {20104}, - year = {2011} -} + Author = {S. Kozuch and J. M. L. Martin}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {20104}, + Volume = {13}, + Year = {2011}} -% MCSCF @article{Kra-CP-92, - author = {E. Kraka}, - title = {}, - journal = {Chem. Phys.}, - volume = {161}, - pages = {141}, - year = {1992}, -} + Author = {E. Kraka}, + Journal = {Chem. Phys.}, + Pages = {141}, + Volume = {161}, + Year = {1992}} -% @incollection{KraCreNor-INC-92, - author = {E. Kraka and D. Cremer and S. Nordholm}, - title = {}, - booktitle = {Molecules in Natural Science and Biomedicine}, - publisher = {Ellis Horwood}, - address = {Chichester}, - editor = {Z.B. Maksic and M. Eckert-Maksic}, - pages = {351}, - year = {1992} - } + Address = {Chichester}, + Author = {E. Kraka and D. Cremer and S. Nordholm}, + Booktitle = {Molecules in Natural Science and Biomedicine}, + Editor = {Z.B. Maksic and M. Eckert-Maksic}, + Pages = {351}, + Publisher = {Ellis Horwood}, + Year = {1992}} @article{KraKlaSaa-JCP-05, -author = {Pascal Krause and Tillmann Klamroth and Peter Saalfrank}, -journal = {J. Chem. Phys.}, -volume = {123}, -pages = {074105}, -year = {2005} -} + Author = {Pascal Krause and Tillmann Klamroth and Peter Saalfrank}, + Journal = {J. Chem. Phys.}, + Pages = {074105}, + Volume = {123}, + Year = {2005}} @article{KriLiIaf-PRA-92a, - author = {J. B. Krieger and Y. Li and G. J. Iafrate}, - journal = {Phys. Rev. A}, - volume = {45}, - pages = {101}, - year = {1992} -} + Author = {J. B. Krieger and Y. Li and G. J. Iafrate}, + Journal = {Phys. Rev. A}, + Pages = {101}, + Volume = {45}, + Year = {1992}} @article{KriLiIaf-PRA-92, - author = {J. B. Krieger and Y. Li and G. J. Iafrate}, - journal = {Phys. Rev. A}, - volume = {46}, - pages = {5453}, - year = {1992} -} + Author = {J. B. Krieger and Y. Li and G. J. Iafrate}, + Journal = {Phys. Rev. A}, + Pages = {5453}, + Volume = {46}, + Year = {1992}} -%FHNC method @article{Kro-AP-84, - author = {E. Krotscheck}, - title = {}, - journal = {Ann. Phys.}, - pages = {1}, - year = {1984}, - volume = {{155}} -} + Author = {E. Krotscheck}, + Journal = {Ann. Phys.}, + Pages = {1}, + Volume = {{155}}, + Year = {1984}} -%FHNC method @article{Kro-JLTP-77, - author = {E. Krotscheck}, - title = {}, - journal = {J. Low Temp. Phys.}, - pages = {199}, - year = {1977}, - volume = {{27}} -} + Author = {E. Krotscheck}, + Journal = {J. Low Temp. Phys.}, + Pages = {199}, + Volume = {{27}}, + Year = {1977}} -%FHNC method @article{KroKohQia-PRB-85, - author = {E. Krotscheck and W. Kohn and G.-X. Qian}, - title = {}, - journal = {Phys. Rev. B}, - pages = {5693}, - year = {1985}, - volume = {{32}} -} + Author = {E. Krotscheck and W. Kohn and G.-X. Qian}, + Journal = {Phys. Rev. B}, + Pages = {5693}, + Volume = {{32}}, + Year = {1985}} -%FHNC method @article{Kro-PRA-77, - author = {E. Krotscheck}, - title = {}, - journal = {Phys. Rev. A}, - pages = {397}, - year = {1977}, - volume = {{15}} -} + Author = {E. Krotscheck}, + Journal = {Phys. Rev. A}, + Pages = {397}, + Volume = {{15}}, + Year = {1977}} -% @article{KroSteRefBae-JCTC-12, - author = {L. Kronik and T. Stein and S. Refaely-Abramson and R. Baer}, - title = {Excitation gaps of finite-sized systems from Optimally-Tuned Range-Separated Hybrid Functionals}, - journal = {J. Chem. Theory Comput.}, - volume = {8}, - pages = {1515}, - year = {2012} -} -#HSE06 + Author = {L. Kronik and T. Stein and S. Refaely-Abramson and R. Baer}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1515}, + Title = {Excitation gaps of finite-sized systems from Optimally-Tuned Range-Separated Hybrid Functionals}, + Volume = {8}, + Year = {2012}} + @article{KruVydIzmScu-JCP-06, - author = {Aliaksandr V. Krukau and Oleg A. Vydrov and Artur F. Izmaylov and and Gustavo E. Scuseria}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {224106}, - year = {2006}, - volume = {{125}} -} + Author = {Aliaksandr V. Krukau and Oleg A. Vydrov and Artur F. Izmaylov and and Gustavo E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {224106}, + Volume = {{125}}, + Year = {2006}} -% @article{KrySheByrHea-JCP-98, -author = {Anna I. Krylov and C. David Sherrill and Edward F. C. Byrd and Martin Head-Gordon}, -title = {Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model}, -year = {1998}, -journal = {J. Chem. Phys.}, -volume = {109}, -pages = {10669}, -} - - + Author = {Anna I. Krylov and C. David Sherrill and Edward F. C. Byrd and Martin Head-Gordon}, + Journal = {J. Chem. Phys.}, + Pages = {10669}, + Title = {Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model}, + Volume = {109}, + Year = {1998}} @article{KryZie-JCTC-13, - author = {M. Krykunov and T. Ziegler}, - journal = {J. Chem. Theory Comput.}, - volume = {9}, - pages = {2761}, - year = {2013} -} + Author = {M. Krykunov and T. Ziegler}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2761}, + Volume = {9}, + Year = {2013}} @article{KudScu-CPL-98, - author = {K. N. Kudin and G. E. Scuseria}, - title = {}, - journal = {Chem. Phys. Lett.}, - volume = {289}, - pages = {611}, - year = {1998} -} + Author = {K. N. Kudin and G. E. Scuseria}, + Journal = {Chem. Phys. Lett.}, + Pages = {611}, + Volume = {289}, + Year = {1998}} -%periodic KS @article{KudScu-PRB-00, - author = {K. N. Kudin and G. E. Scuseria}, - journal = {Phys. Rev. B}, - volume = {61}, - pages = {16440}, - year = {2000} -} + Author = {K. N. Kudin and G. E. Scuseria}, + Journal = {Phys. Rev. B}, + Pages = {16440}, + Volume = {61}, + Year = {2000}} - -% TRK sum rule @article{Kuh-ZP-25, - author = {W. Kuhn}, - title = {}, - journal = {Z. Phys.}, - volume = {33}, - pages = {408}, - year = {1925} -} + Author = {W. Kuhn}, + Journal = {Z. Phys.}, + Pages = {408}, + Volume = {33}, + Year = {1925}} @article{Kul-PRA-87b, - author = {Kenneth C. Kulander}, - journal = {Phys. Rev. A}, - volume = {36}, - pages = {2726}, - year = {1987} -} + Author = {Kenneth C. Kulander}, + Journal = {Phys. Rev. A}, + Pages = {2726}, + Volume = {36}, + Year = {1987}} -# @article{KulSau-CP-12, -author = {O. Kullie and T. Saue}, -journal = {Chem. Phys.}, -volume = {395}, -pages = {54}, -year = {2012} -} + Author = {O. Kullie and T. Saue}, + Journal = {Chem. Phys.}, + Pages = {54}, + Volume = {395}, + Year = {2012}} -% orbital-dependent functionals -@ARTICLE{KumKro-RMP-08, - author = {S. K\"ummel and L. Kronik}, - journal = {Rev. Mod. Phys.}, - volume = {80}, - pages = {3}, - year = {2008} -} +@article{KumKro-RMP-08, + Author = {S. K\"ummel and L. Kronik}, + Journal = {Rev. Mod. Phys.}, + Pages = {3}, + Volume = {80}, + Year = {2008}} -% multiconf DFT @article{KurLawHea-MP-09, - author = {Y. Kurzweil and K. V. Lawler and M. Head-Gordon}, - title = {Analysis of multi-configuration density functional theory methods: theory and model application to bond-breaking}, - journal = {Mol. Phys.}, - volume = {107}, - pages = {2103}, - year = {2009} -} + Author = {Y. Kurzweil and K. V. Lawler and M. Head-Gordon}, + Journal = {Mol. Phys.}, + Pages = {2103}, + Title = {Analysis of multi-configuration density functional theory methods: theory and model application to bond-breaking}, + Volume = {107}, + Year = {2009}} @article{KurPer-PRB-99, - author = {S. Kurth and J. P. Perdew}, - journal = {Phys. Rev. B.}, - volume = {59}, - pages = {10461}, - year = {1999} -} + Author = {S. Kurth and J. P. Perdew}, + Journal = {Phys. Rev. B.}, + Pages = {10461}, + Volume = {59}, + Year = {1999}} @article{KutKlo-JCP-91, -author = {W. Kutzelnigg and W. Klopper}, -journal = {J. Chem. 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Phys.}, + Pages = {194109}, + Volume = {136}, + Year = {2012}} -% -@article{LabZapCocVenTouCaiTaiLup-JCTC-18, - author = {Marie Labeye and Felipe Zapata and Emanuele Coccia and Val\'erie V\'eniard and Julien Toulouse and J\'er\'emie Caillat and Richard Ta\"{\i}eb and Eleonora Luppi}, - title = {Optimal Basis Set for Electron Dynamics in Strong Laser Fields: The case of Molecular Ion H$_2$^+}, - journal = {J. Chem. Theory Comput.}, - volume = {14}, - pages = {5846}, - year = {2018}, - doi = {10.1021/acs.jctc.8b00656} -} -% momentum distribution in RPA+Ex @article{Lam-PRB-71, - author = {J. Lam}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{3}}, - pages = {3243}, - year = {1971}, -} + Author = {J. Lam}, + Journal = {Phys. Rev. B}, + Pages = {3243}, + Volume = {{3}}, + Year = {1971}} -% MRCI on B2 @article{LanBau-JCP-91, - author = {S. R. Langhoff and C. W. Bauschlicher}, - journal = {J. Chem. Phys.}, - volume = {95}, - pages = {5882}, - year = {1991} -} + Author = {S. R. Langhoff and C. W. Bauschlicher}, + Journal = {J. Chem. Phys.}, + Pages = {5882}, + Volume = {95}, + Year = {1991}} -% Fock-space coupled cluster @article{LanEliIshKal-JCP-00, - author = {A. Landau and E. Eliav and Y. Ishikawa and U. Kaldor}, - journal = {J. Chem. Phys.}, - volume = {113}, - pages = {9905}, - year = {2000} -} + Author = {A. Landau and E. Eliav and Y. Ishikawa and U. Kaldor}, + Journal = {J. Chem. Phys.}, + Pages = {9905}, + Volume = {113}, + Year = {2000}} -%grad n/n @article{LanMeh-PRB-83, - author = {D. C. Langreth and M. J. Mehl}, - journal = {Phys. Rev. B}, - pages = {1809}, - year = {1983}, - volume = {{28}} -} + Author = {D. C. Langreth and M. J. Mehl}, + Journal = {Phys. Rev. B}, + Pages = {1809}, + Volume = {{28}}, + Year = {1983}} -%grad n/n @article{LanMeh-PRL-81, - author = {D. C. Langreth and M. J. Mehl}, - journal = {Phys. Rev. Lett.}, - pages = {446}, - year = {1981}, - volume = {{47}} -} + Author = {D. C. Langreth and M. J. Mehl}, + Journal = {Phys. 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Perdew}, + Journal = {Solid State Commun.}, + Pages = {1425}, + Volume = {17}, + Year = {1975}} -% TD-LC-PBE0 @article{LanRohHer-JPCB-08, - author = {A. W. Lange and M. A. Rohrdanz and J. M. Hubert}, - journal = {J. Phys. Chem. B}, - volume = {112}, - pages = {6304}, - year = {2008} -} + Author = {A. W. Lange and M. A. Rohrdanz and J. M. Hubert}, + Journal = {J. Phys. Chem. B}, + Pages = {6304}, + Volume = {112}, + Year = {2008}} -% calculation of delta functions in DMC @article{LanRotVrb-JCP-97, - author = {Peter Langfelder and Stuart M. Rothstein and Jan Vrbikb}, - journal = {J. Chem. Phys.}, - volume = {107}, - pages = {8525}, - year = {1997} -} + Author = {Peter Langfelder and Stuart M. Rothstein and Jan Vrbikb}, + Journal = {J. Chem. Phys.}, + Pages = {8525}, + Volume = {107}, + Year = {1997}} @article{LawBauTouFilUmr-CPL-08, - author = "{J. W. Lawson, C. W. Bauschlicher Jr, J. Toulouse, C. Filippi, C. J. Umrigar}", - title = "{Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes}", - journal = {Chem. Phys. Lett.}, - volume = {466}, - pages = {170}, - year = {2008} -} + Author = {{J. W. Lawson, C. W. Bauschlicher Jr, J. Toulouse, C. Filippi, C. J. Umrigar}}, + Journal = {Chem. Phys. Lett.}, + Pages = {170}, + Title = {{Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes}}, + Volume = {466}, + Year = {2008}} -%rl RPA graphite @article{LebHarGouAngKreDob-PRL-10, - author = {S. Leb\`egue and J. Harl and T. Gould and J. G. \'Angy\'an and G. Kresse and J. F. Dobson}, - journal = {Phys. Rev. Lett.}, - volume = {105}, - pages = {196401}, - year = {2010} -} + Author = {S. Leb\`egue and J. Harl and T. Gould and J. G. \'Angy\'an and G. Kresse and J. F. Dobson}, + Journal = {Phys. Rev. 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Drummond}", - title = "{Strategies for improving the efficiency of quantum Monte Carlo calculations}", - journal = {Phys. Rev. E}, - volume = {83}, - pages = {066706}, - year = {2011} -} + Author = {{R. M. Lee, G. J. Conduit, N. Nemec, P. L\'opez Rios, and N. D. Drummond}}, + Journal = {Phys. Rev. E}, + Pages = {066706}, + Title = {{Strategies for improving the efficiency of quantum Monte Carlo calculations}}, + Volume = {83}, + Year = {2011}} -% conserving approximations @incollection{LeeDah-INC-94, - author = "{R. van Leeuwen and N. E. Dahlen}", - title = {}, - booktitle = {The Electron Liquid Paradigm in Condensed Matter Physics}, - series = {Proceedings of the International School of Physics ``Enrico Fermi'', Vol. 157}, - editor = {G. F. Giuliani and G. Vignale}, - publisher = {IOS Press}, - address = {Amsterdam}, - year = {2004} - } + Address = {Amsterdam}, + Author = {{R. van Leeuwen and N. E. Dahlen}}, + Booktitle = {The Electron Liquid Paradigm in Condensed Matter Physics}, + Editor = {G. F. Giuliani and G. Vignale}, + Publisher = {IOS Press}, + Series = {Proceedings of the International School of Physics ``Enrico Fermi'', Vol. 157}, + Year = {2004}} -% calculations of HF intracules @article{LeeGil-CPL-99, - author = {A. M. Lee and P. M. W Gill}, - journal = {Chem. Phys. Lett.}, - volume = {313}, - pages = {271}, - year = {1999} -} + Author = {A. M. Lee and P. M. W Gill}, + Journal = {Chem. Phys. Lett.}, + Pages = {271}, + Volume = {313}, + Year = {1999}} @article{LeeGriBae-ZPD-95, - author = "{R. van Leeuwen, O. Gritsenko, and E. J. Baerends}", - journal = {Z. Phys. D}, - volume = {33}, - pages = {229}, - year = {1995} -} + Author = {{R. van Leeuwen, O. Gritsenko, and E. J. Baerends}}, + Journal = {Z. Phys. 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Rice}, - journal = {Chem. Phys. Lett.}, - volume = {150}, - pages = {406}, - year = {1988} -} + Author = {T. J. Lee and J. E. Rice}, + Journal = {Chem. Phys. Lett.}, + Pages = {406}, + Volume = {150}, + Year = {1988}} @phdthesis{Lee-THESIS-94, - author = "{R. van Leeuwen}", - title = {Kohn-Sham potentials in density functional theory}, - type = "{PhD thesis}", - school = {Vrije Universitei}, - year = {1994}, - address = {Amsterdam} -} + Address = {Amsterdam}, + Author = {{R. van Leeuwen}}, + School = {Vrije Universitei}, + Title = {Kohn-Sham potentials in density functional theory}, + Type = {{PhD thesis}}, + Year = {1994}} -% LYP functional @article{LeeYanPar-PRB-88, - author = {C. Lee and W. Yang and R. G. Parr}, - journal = {Phys. Rev. B}, - volume = {37}, - pages = {785}, - year = {1988} -} + Author = {C. Lee and W. Yang and R. G. Parr}, + Journal = {Phys. Rev. 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Perdew}, + Journal = {Phys. Rev. B}, + Pages = {13431}, + Volume = {{61}}, + Year = {2000}} -%erf in Molpro @article{LeiStoWerSav-CPL-97, - author = {T. Leininger and H. Stoll and H.-J. Werner and A. Savin}, - title = {Combining long-range configuration interaction with short-range -density functionals}, - journal = {Chem. Phys. Lett.}, - pages = {151}, - year = {1997}, - volume = {{275}} -} + Author = {T. Leininger and H. Stoll and H.-J. Werner and A. Savin}, + Journal = {Chem. Phys. Lett.}, + Pages = {151}, + Title = {Combining long-range configuration interaction with short-range density functionals}, + Volume = {{275}}, + Year = {1997}} -@article{LeiTou-AC-14, -author = {T. Leininger and J. Toulouse}, -title = "{Relever le d\'efi de la r\'esolution de l'\'equation de Schr\"odinger}", -journal = {L'Actualit\'e Chimique}, -volume = {382-383}, -pages = {13-21}, -year = {2014} -} - -%use virial theorem for exchange energy @article{LemRogChe-PRA-95, - author = {A. Lembarki and F. Rogemond and H. Chermette}, - journal = {Phys. Rev. A}, - pages = {3704}, - year = {1995}, - volume = {52} -} + Author = {A. Lembarki and F. Rogemond and H. Chermette}, + Journal = {Phys. Rev. A}, + Pages = {3704}, + Volume = {52}, + Year = {1995}} -% Valence-bond SCF @article{LenBal-JCP-83, - author = {J. H. van Lenthe and G. G. Balint-Kurti}, - journal = {J. Chem. Phys.}, - volume = {78}, - pages = {5699}, - year = {1983} -} + Author = {J. H. van Lenthe and G. G. Balint-Kurti}, + Journal = {J. Chem. Phys.}, + Pages = {5699}, + Volume = {78}, + Year = {1983}} -% MCSCF with Newton-Raphson and augmented Hessian @article{Len-JCP-80, - author = "{B. H. Lengsfield III}", - journal = {J. Chem. Phys.}, - volume = {73}, - pages = {382}, - year = {1980} -} + Author = {{B. H. Lengsfield III}}, + Journal = {J. Chem. Phys.}, + Pages = {382}, + Volume = {73}, + Year = {1980}} -% large MCSCF with Newton-Raphson + augmented Hessian for first iteration @article{LenLiu-JCP-81, - author = "{B. H. Lengsfield III and B. Liu}", - journal = {J. Chem. Phys.}, - volume = {75}, - pages = {478}, - year = {1981} -} + Author = {{B. H. Lengsfield III and B. Liu}}, + Journal = {J. Chem. Phys.}, + Pages = {478}, + Volume = {75}, + Year = {1981}} -% large MCSCF with Newton-Raphson + augmented Hessian for first iteration @article{LenLiu-JCP-81_fr, - author = "{B. H. Lengsfield III et B. Liu}", - journal = {J. Chem. Phys.}, - volume = {75}, - pages = {478}, - year = {1981} -} + Author = {{B. H. Lengsfield III et B. Liu}}, + Journal = {J. Chem. Phys.}, + Pages = {478}, + Volume = {75}, + Year = {1981}} -% Valence-bond SCF @article{LenVerPul-MP-91, - author = {J. H. van Lenthe and J. Verbeek and P. Pulay}, - title = {}, - journal = {Mol. Phys.}, - volume = {73}, - pages = {1159}, - year = {1991}, -} + Author = {J. H. van Lenthe and J. Verbeek and P. Pulay}, + Journal = {Mol. Phys.}, + Pages = {1159}, + Volume = {73}, + Year = {1991}} -% UHF symmetry breaking @article{LepMalPel-PRA-89, - author = {M. B. Lepetit and J. P. Malrieu and M. Pelissier}, - title = {}, - journal = {Phys. Rev. A}, - volume = {39}, - pages = {981}, - year = {1989} -} + Author = {M. B. Lepetit and J. P. Malrieu and M. Pelissier}, + Journal = {Phys. Rev. A}, + Pages = {981}, + Volume = {39}, + Year = {1989}} -% correlation intracule for H3+ @article{LesKra-JCP-66, -author = {W. A. Lester and M. Krauss}, -journal = {J. Chem. Phys.}, -volume = {44}, -pages = {207}, -year = {1966}, -} + Author = {W. A. Lester and M. Krauss}, + Journal = {J. Chem. Phys.}, + Pages = {207}, + Volume = {44}, + Year = {1966}} -% generalized Brillouin theorem @article{LevBer-IJQC-68, - author = {B. Levy and G. Berthier}, - journal = {Int. J. Quantum Chem.}, - volume = {2}, - pages = {307}, - year = {1968} -} + Author = {B. Levy and G. Berthier}, + Journal = {Int. J. Quantum Chem.}, + Pages = {307}, + Volume = {2}, + Year = {1968}} -% @incollection{Lev-INC-95, - author = {M. Levy}, - title = {Coordinate scaling requirements for approximating exchange and correlation}, - booktitle = {Density Functional Theory}, - editor = {E.K.U. Gross and R.M. Dreizler}, - publisher = {Plenum Press}, - address = {New York}, - year = {1995} - } + Address = {New York}, + Author = {M. Levy}, + Booktitle = {Density Functional Theory}, + Editor = {E.K.U. Gross and R.M. Dreizler}, + Publisher = {Plenum Press}, + Title = {Coordinate scaling requirements for approximating exchange and correlation}, + Year = {1995}} @article{LevMarHan-JCP-96, - author = {M. Levy and N. H. March and N. C. Handy}, - journal = {J. Chem. Phys.}, - pages = {1989}, - year = {1996}, - volume = {104} -} + Author = {M. Levy and N. H. March and N. C. Handy}, + Journal = {J. Chem. Phys.}, + Pages = {1989}, + Volume = {104}, + Year = {1996}} @article{LevNag-PRL-99, - author = {M. Levy and A. Nagy}, - journal = {Phys. Rev. Lett.}, - volume = {83}, - pages = {4361}, - year = {1999} -} + Author = {M. Levy and A. Nagy}, + Journal = {Phys. Rev. Lett.}, + Pages = {4361}, + Volume = {83}, + Year = {1999}} -%review DFT with constrained-search formalism @incollection{LevPer-INC-85, - author = {M. Levy and J. P. Perdew}, - title = {}, - booktitle = {Density Functional Methods in Physics}, - volume = {}, - publisher = {Plenum}, - address = {New York}, - editor = {R. M. Dreizler and J. da Providencia}, - pages = {}, - year = {1985} - } + Address = {New York}, + Author = {M. Levy and J. P. Perdew}, + Booktitle = {Density Functional Methods in Physics}, + Editor = {R. M. Dreizler and J. da Providencia}, + Publisher = {Plenum}, + Year = {1985}} -%Scaling relations/virial @article{LevPer-PRA-85, - author = {M. Levy and J. P. Perdew}, - journal = {Phys. Rev. A}, - pages = {2010}, - year = {1985}, - volume = {32} -} + Author = {M. Levy and J. P. Perdew}, + Journal = {Phys. Rev. A}, + Pages = {2010}, + Volume = {32}, + Year = {1985}} -% @article{LevPer-PRB-93, - author = {M. Levy and J. P. Perdew}, - journal = {Phys. Rev. B}, - volume = {48}, - pages = {11638}, - year = {1993} -} + Author = {M. Levy and J. P. Perdew}, + Journal = {Phys. Rev. B}, + Pages = {11638}, + Volume = {48}, + Year = {1993}} - -% equation for density, ionization potential @article{LevPerSah-PRA-84, - author = {M. Levy and J. P. Perdew and V. Sahni}, - journal = {Phys. Rev. A}, - volume = {30}, - pages = {2745}, - year = {1984} -} + Author = {M. Levy and J. P. Perdew and V. Sahni}, + Journal = {Phys. Rev. A}, + Pages = {2745}, + Volume = {30}, + Year = {1984}} -%constrained-search formalism of DFT @article{Lev-PNAS-79, - author = {M. Levy}, - journal = {Proc. Natl. Acad. Sci. U.S.A.}, - pages = {6062}, - year = {1979}, - volume = {76} -} + Author = {M. Levy}, + Journal = {Proc. Natl. Acad. Sci. U.S.A.}, + Pages = {6062}, + Volume = {76}, + Year = {1979}} -%v-representability @article{Lev-PRA-82, - author = {M. Levy}, - journal = {Phys. Rev. A}, - pages = {1200}, - year = {1982}, - volume = {26} -} + Author = {M. Levy}, + Journal = {Phys. Rev. A}, + Pages = {1200}, + Volume = {26}, + Year = {1982}} -%Scaling relations and adiabatic connection @article{Lev-PRA-91, - author = {M. Levy}, - journal = {Phys. Rev. A}, - pages = {4637}, - year = {1991}, - volume = {43} -} + Author = {M. Levy}, + Journal = {Phys. Rev. A}, + Pages = {4637}, + Volume = {43}, + Year = {1991}} -@ARTICLE{LevSov-PRA-84, - author = {Z. H. Levine and P. Soven}, - journal = {Phys. Rev. A}, - volume = {29}, - pages = {625}, - year = {1984} -} +@article{LevSov-PRA-84, + Author = {Z. H. Levine and P. Soven}, + Journal = {Phys. Rev. A}, + Pages = {625}, + Volume = {29}, + Year = {1984}} -%Scaling relations and adiabatic connection @article{LevYanPar-JCP-85, - author = {M. Levy and W. Yang and R. G. Parr}, - journal = {J. Chem. Phys.}, - pages = {2334}, - year = {1985}, - volume = {83} -} + Author = {M. Levy and W. Yang and R. G. Parr}, + Journal = {J. Chem. Phys.}, + Pages = {2334}, + Volume = {83}, + Year = {1985}} -% @article{LieCle-JCP-74a, -author = {George C. Lie and Enrico Clementi}, -title = {Study of the electronic structure of molecules. XXI. Correlation energy corrections as a functional of the Hartree-Fock density and its application to the hydrides of the second row atoms}, -year = {1974}, -journal = {J. Chem. Phys.}, -volume = {60}, -pages = {1275}, -} + Author = {George C. Lie and Enrico Clementi}, + Journal = {J. Chem. Phys.}, + Pages = {1275}, + Title = {Study of the electronic structure of molecules. XXI. Correlation energy corrections as a functional of the Hartree-Fock density and its application to the hydrides of the second row atoms}, + Volume = {60}, + Year = {1974}} - - -% @article{LieCle-JCP-74b, -author = {George C. Lie and Enrico Clementi}, -title = {Study of the electronic structure of molecules. XXII. Correlation energy corrections as a functional of the Hartree-Fock type density and its application to the homonuclear diatomic molecules of the second row atoms}, -year = {1974}, -journal = {J. Chem. Phys.}, -volume = {60}, -pages = {1288}, -} + Author = {George C. Lie and Enrico Clementi}, + Journal = {J. Chem. Phys.}, + Pages = {1288}, + Title = {Study of the electronic structure of molecules. XXII. Correlation energy corrections as a functional of the Hartree-Fock type density and its application to the homonuclear diatomic molecules of the second row atoms}, + Volume = {60}, + Year = {1974}} - - -%Lieb Legendre transform universal transform @article{Lie-IJQC-83, - author = {E. H. Lieb}, - title = {}, - journal = {Int. J. Quantum Chem.}, - pages = {243}, - year = {1983}, - volume = {{24}} -} + Author = {E. H. Lieb}, + Journal = {Int. J. Quantum Chem.}, + Pages = {243}, + Volume = {{24}}, + Year = {1983}} -%Lieb-Oxford bound @article{LieOxf-IJQC-81, - author = {E. H. Lieb and S. Oxford}, - title = {}, - journal = {Int. J. Quantum. Chem.}, - pages = {427}, - year = {1981}, - volume = {{19}} -} + Author = {E. H. Lieb and S. Oxford}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {427}, + Volume = {{19}}, + Year = {1981}} @misc{lifetimes-note1, - note = {For $\ell=0$, $R_2(r)$ only diverges as $1/r$ at $r=0$ which is normalizable, i.e. $\int_0^\infty \text{d}r r^2 |R_2(r)|^2 < \infty$. However, even in this case, the expectation value of the Hamiltonian operator is infinite. For $\ell \geq 1$, $R_2(r)$ is not even normalizable.} -} -@misc{lifetimes-note2, - note = {The general solution of the Schr\"odinger equation given in Eqs.~(\ref{solR})-(\ref{solR2}) is valid for $Z\not=0$. For $Z=0$, $R_1(r)$ in Eq.~(\ref{solR1}) becomes identically zero, and should be replaced by a function which has the same expression as $R_2(r)$ with the substitution $\sqrt{-2E} \to -\sqrt{-2E}$. The continuum scattering states are then obtained as a linear combination of these two functions. However, our analysis of complex-energy states remains unchanged. Thus, our procedure for determining the lifetimes is still valid for $Z=0$. -} -} -@misc{lifetimes-note3, - note = {Because we do not impose spherical symmetry in our calculations, we do not have exactly degenerate s, p, and d states. -} -} -% second-order + MWDA -@article{LikMorSen-PRB-97, - author = {C. N. Likos and S. Moroni and G. Senatore}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{55}}, - pages = {8867}, - year = {1997}, -} + Note = {For $\ell=0$, $R_2(r)$ only diverges as $1/r$ at $r=0$ which is normalizable, i.e. $\int_0^\infty \text{d}r r^2 |R_2(r)|^2 < \infty$. However, even in this case, the expectation value of the Hamiltonian operator is infinite. For $\ell \geq 1$, $R_2(r)$ is not even normalizable.}} + +@misc{lifetimes-note2, + Note = {The general solution of the Schr\"odinger equation given in Eqs.~(\ref{solR})-(\ref{solR2}) is valid for $Z\not=0$. For $Z=0$, $R_1(r)$ in Eq.~(\ref{solR1}) becomes identically zero, and should be replaced by a function which has the same expression as $R_2(r)$ with the substitution $\sqrt{-2E} \to -\sqrt{-2E}$. The continuum scattering states are then obtained as a linear combination of these two functions. However, our analysis of complex-energy states remains unchanged. Thus, our procedure for determining the lifetimes is still valid for $Z=0$.}} + +@misc{lifetimes-note3, + Note = {Because we do not impose spherical symmetry in our calculations, we do not have exactly degenerate s, p, and d states.}} + +@article{LikMorSen-PRB-97, + Author = {C. N. Likos and S. Moroni and G. Senatore}, + Journal = {Phys. Rev. B}, + Pages = {8867}, + Volume = {{55}}, + Year = {1997}} -% @article{LilTavRotSeb-PRL-04, - author = {O. A. von Lilienfeld and I. Tavernelli and U. Rothlisberger}, - journal = {Phys. Rev. Lett.}, - volume = {93}, - pages = {153004}, - year = {2004} -} + Author = {O. A. von Lilienfeld and I. Tavernelli and U. Rothlisberger}, + Journal = {Phys. Rev. Lett.}, + Pages = {153004}, + Volume = {93}, + Year = {2004}} @article{LimCarLuoMaOlsTruGag-JCTC-14, - author = "{G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, and L. Gagliardi}", - journal = {J. Chem. Theory Comput.}, - volume = {10}, - pages = {3669}, - year = {2014} -} -%Two-electron integrals, Seward + Author = {{G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, and L. Gagliardi}}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3669}, + Volume = {10}, + Year = {2014}} + @article{LinRyuLiu-JCP-91, - author = {R. Lindh and U. Ryu and B. 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Theory Comput.}, + Pages = {1344}, + Title = {Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores}, + Volume = {7}, + Year = {2011}} @article{LopGov-JCTC-13, - author = {K. Lopata and N. Govind}, - journal = {J. Chem. Theory Comput.}, - volume = {9}, - pages = {4939}, - year = {2013} -} + Author = {K. Lopata and N. Govind}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4939}, + Volume = {9}, + Year = {2013}} -% inhomogeneous backflow @article{LopMaDruTowNee-PRE-06, - author = "{P. L\'opez Rios, A. Ma, N. D. Drummond, M. D. Towler, and R. J. Needs}", - title = "{Inhomogeneous backflow transformations in quantum Monte Carlo calculations}", - journal = {Phys. Rev. E}, - volume = {74}, - pages = {066701}, - year = {2006} -} + Author = {{P. L\'opez Rios, A. Ma, N. D. Drummond, M. D. Towler, and R. J. Needs}}, + Journal = {Phys. Rev. E}, + Pages = {066701}, + Title = {{Inhomogeneous backflow transformations in quantum Monte Carlo calculations}}, + Volume = {74}, + Year = {2006}} -% STO-NG expansions @article{LopRamGarFer-JCP-87, - author = "{R. L\'opez, G. Ram\'irez, J. M. Garc\'ia de la Vega and J. Fern\'andez Rico}", - title = {}, - journal = {J. chim. phys.}, - pages = {695}, - year = {1987}, - volume = {{84}} -} + Author = {{R. L\'opez, G. Ram\'irez, J. M. Garc\'ia de la Vega and J. Fern\'andez Rico}}, + Journal = {J. chim. phys.}, + Pages = {695}, + Volume = {{84}}, + Year = {1987}} -% acrolein @article{LosFdeAguMar-JPC-07, - author = "{A. M. Losa, I. Fdez.-Galv\'an, M. A. Aguilar, and M. E. Mart\'in}", - journal = {J. Phys. Chem. B}, - volume = {111}, - pages = {9864}, - year = {2007} -} + Author = {{A. M. Losa, I. Fdez.-Galv\'an, M. A. Aguilar, and M. E. Mart\'in}}, + Journal = {J. Phys. Chem. B}, + Pages = {9864}, + Volume = {111}, + Year = {2007}} -% @article{LotBar-JCP-11, - author = {V. Lotrich and R. J. Bartlett}, - journal = {J. Chem. Phys.}, - volume = {134}, - pages = {184108}, - year = {2011} -} + Author = {V. Lotrich and R. J. Bartlett}, + Journal = {J. Chem. Phys.}, + Pages = {184108}, + Volume = {134}, + Year = {2011}} -% review @article{Low-AP-56, - author = {P.-O. L\"owdin}, - journal = {Adv. Phys.}, - volume = {5}, - pages = {1}, - year = {1956}, -} + Author = {P.-O. L\"owdin}, + Journal = {Adv. Phys.}, + Pages = {1}, + Volume = {5}, + Year = {1956}} -% Lowdin's symmetrical orthogonalization @article{Low-JCP-50, - author = {P.-O. L\"owdin}, - journal = {J. Chem. Phys.}, - volume = {18}, - pages = {365}, - year = {1950} -} + Author = {P.-O. L\"owdin}, + Journal = {J. Chem. Phys.}, + Pages = {365}, + Volume = {18}, + Year = {1950}} -% HF symmetry dilemma -@ARTICLE{Low-RMP-63, - author = {P.-O. L\"owdin}, - journal = {Rev. Mod. Phys.}, - volume = {35}, - pages = {496}, - year = {1963} -} +@article{Low-RMP-63, + Author = {P.-O. L\"owdin}, + Journal = {Rev. Mod. Phys.}, + Pages = {496}, + Volume = {35}, + Year = {1963}} @article{LowShu-PR-56, - author = {P.-O. L\"owdin and H. Shull}, - journal = {Phys. Rev.}, - volume = {101}, - pages = {1730}, - year = {1956} -} + Author = {P.-O. L\"owdin and H. Shull}, + Journal = {Phys. Rev.}, + Pages = {1730}, + Volume = {101}, + Year = {1956}} -% @article{LufRefPacResRamKroPus-PRB-14, -author = {D. L\"uftner and Sivan Refaely-Abramson and Michael Pachler and Roland Resel and Michael G. Ramsey and Leeor Kronik and Peter Puschnig}, -journal = {Phys. Rev. B}, -volume = {90}, -pages = {075204}, -year = {2014} -} + Author = {D. L\"uftner and Sivan Refaely-Abramson and Michael Pachler and Roland Resel and Michael G. Ramsey and Leeor Kronik and Peter Puschnig}, + Journal = {Phys. Rev. B}, + Pages = {075204}, + Volume = {90}, + Year = {2014}} -% @article{LuLiRocGal-PRL-09, - author = {Deyu Lu and Yan Li and Dario Rocca and Giulia Galli}, - journal = {Phys. Rev. Lett.}, - volume = {102}, - pages = {206411}, - year = {2009} -} + Author = {Deyu Lu and Yan Li and Dario Rocca and Giulia Galli}, + Journal = {Phys. Rev. Lett.}, + Pages = {206411}, + Volume = {102}, + Year = {2009}} -% RPA @article{LuNguGal-JCP-10, - author = {Deyu Lu and Huy-Viet Nguyen and Giulia Galli}, - journal = {J. Chem. Phys.}, - volume = {133}, - pages = {154110}, - year = {2010} -} + Author = {Deyu Lu and Huy-Viet Nguyen and Giulia Galli}, + Journal = {J. Chem. Phys.}, + Pages = {154110}, + Volume = {133}, + Year = {2010}} @article{LupHea-JCP-13, -author = {E. Luppi and M. Head-Gordon}, -title ="{The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction}", -journal = {J. Chem. Phys.}, -volume = {139}, -pages = {164121}, -year = {2013} -} + Author = {E. Luppi and M. Head-Gordon}, + Journal = {J. Chem. Phys.}, + Pages = {164121}, + Title = {{The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction}}, + Volume = {139}, + Year = {2013}} -% acrolein @article{Lut-ZPC-23, -author = {A. Luthy}, -journal = {Z. Phys. Chem., Stoechiom. Verwandtschaftsl.}, -volume = {107}, -pages = {284}, -year = {1923} -} + Author = {A. Luthy}, + Journal = {Z. Phys. Chem., Stoechiom. Verwandtschaftsl.}, + Pages = {284}, + Volume = {107}, + Year = {1923}} -% AE6+BH6 @article{LynTru-JPCA-03, - author = {B. J. Lynch and D. G. Truhlar}, - title = {Small Representative Benchmarks for Thermochemical Calculations}, - journal = {J. Phys. Chem. A}, - pages = {8996}, - year = {2003}, - volume = {107} -} + Author = {B. J. Lynch and D. G. Truhlar}, + Journal = {J. Phys. Chem. 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Maitra and F. Zhang and R. J. Cave and K. Burke}, + Journal = {J. Chem. Phys.}, + Pages = {5932}, + Volume = {120}, + Year = {2004}} -% CAS+DFT @article{MalMcd-CPL-98, - author = {N. O. J. Malcolm and J. J. W. McDouall}, - journal = {Chem. Phys. Lett.}, - volume = {282}, - pages = {121}, - year = {1998} -} + Author = {N. O. J. Malcolm and J. J. W. McDouall}, + Journal = {Chem. Phys. Lett.}, + Pages = {121}, + Volume = {282}, + Year = {1998}} -% @article{MalMcd-JPC-96, - author = {N. O. J. Malcolm and J. J. W. McDouall}, - journal = {J. Phys. Chem.}, - volume = {100}, - pages = {10131}, - year = {1996} -} + Author = {N. O. J. Malcolm and J. J. W. McDouall}, + Journal = {J. Phys. Chem.}, + Pages = {10131}, + Volume = {100}, + Year = {1996}} @article{MalPenYanBalHol-TCA-14, - author = {A. Malek and D. Peng and W. Yang and R. Balawender and A. Holas}, - journal = {Theor. Chem. Acc.}, - volume = {133}, - pages = {1559}, - year = {2014} -} + Author = {A. Malek and D. Peng and W. Yang and R. Balawender and A. Holas}, + Journal = {Theor. Chem. Acc.}, + Pages = {1559}, + Volume = {133}, + Year = {2014}} @article{ManLuc-JCP-01, -author = {S. Manten and A. L\"uchow}, -journal = {J. Chem. Phys.}, -volume = {115}, -pages = {5362}, -year = {2001} -} + Author = {S. Manten and A. L\"uchow}, + Journal = {J. Chem. Phys.}, + Pages = {5362}, + Volume = {115}, + Year = {2001}} -% JAGP @article{MarAzaCasSor-JCP-09, -author = {M. Marchi and S. Azadi and M. Casula and S. Sorella}, -title = {Correlated geminal wave function for molecules: An efficient resonating valence bond approach}, -year = {2009}, -journal = {J. Chem. Phys.}, -volume = {131}, -pages = {154116} -} + Author = {M. Marchi and S. Azadi and M. Casula and S. Sorella}, + Journal = {J. Chem. Phys.}, + Pages = {154116}, + Title = {Correlated geminal wave function for molecules: An efficient resonating valence bond approach}, + Volume = {131}, + Year = {2009}} -% C6 coefficients by real-time TDDFT @article{MarCasMalMulBot-JCP-07, - author = {M. A. L. Marques and A. Castro and G. Malloci and G. Mulas and S. Botti}, - journal = {J. Chem. Phys.}, - volume = {127}, - pages = {014107}, - year = {2007} -} + Author = {M. A. L. Marques and A. Castro and G. Malloci and G. Mulas and S. Botti}, + Journal = {J. Chem. Phys.}, + Pages = {014107}, + Volume = {127}, + Year = {2007}} -% extrapolation schemes @article{Mar-CPL-96, - author = {J. M. L. Martin}, - journal = {Chem. Phys. Lett.}, - volume = {259}, - pages = {669}, - year = {1996}, -} + Author = {J. M. L. Martin}, + Journal = {Chem. Phys. 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The formalism allows us to ping down the deficiencies of common exchange-correlation functionals and provides insight toward the inclusion of dispersion - interactions into the correlation functional.} -} + interactions into the correlation functional.}, + Author = {Marini, A. and Garc\'ia-Gonz\'alez, P. and Rubio, A.}, + Journal = {Phys. Rev. Lett.}, + Pages = {136404}, + Title = {First-Principles Description of Correlation Effects in Layered Materials}, + Volume = {96}, + Year = {2006}} -% @article{MarHea-JCP-16, - author = {Narbe Mardirossian and Martin Head-Gordon}, - journal = {J. Chem. Phys.}, - volume = {144}, - pages = {214110}, - year = {2016} -} + Author = {Narbe Mardirossian and Martin Head-Gordon}, + Journal = {J. Chem. Phys.}, + Pages = {214110}, + Volume = {144}, + Year = {2016}} -% @article{MarHea-JCP-18, - author = {Narbe Mardirossian and Martin Head-Gordon}, - journal = {J. Chem. 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Sci.}, + Note = {doi: 10.1002/wcms.1394}, + Pages = {e1394}, + Title = {The DFT/MRCI method}, + Year = {2018}} -% acrolein @article{MarLosFdeAgu-JCP-04, - author = "{M. E. Mart\'in, A. M. Losa, I. Fdez.-Galv\'an, and M. A. Aguilar}", - journal = {J. Chem. Phys.}, - volume = {121}, - pages = {3710}, - year = {2004} -} + Author = {{M. E. Mart\'in, A. M. Losa, I. Fdez.-Galv\'an, and M. A. Aguilar}}, + Journal = {J. Chem. Phys.}, + Pages = {3710}, + Volume = {121}, + Year = {2004}} -% DOSD @article{MarMea-JCP-78, -author = {D. J. Margoliash and W. J. Meath}, -journal = {J. Chem. Phys.}, -volume = {68}, -pages = {1426}, -year = {1978} -} + Author = {D. J. Margoliash and W. J. Meath}, + Journal = {J. Chem. Phys.}, + Pages = {1426}, + Volume = {68}, + Year = {1978}} -% BSE for biological chromophores @article{MaRohMol-JCTC-10, - author = {Y. Ma and M. Rohlfing and C. Molteni}, - journal = {J. Chem. Theory Comput.}, - volume = {6}, - pages = {257}, - year = {2010} -} -% BSE for biological chromophores + Author = {Y. Ma and M. Rohlfing and C. Molteni}, + Journal = {J. Chem. Theory Comput.}, + Pages = {257}, + Volume = {6}, + Year = {2010}} + @article{MaRohMol-PRB-09, - author = {Y. Ma and M. Rohlfing and C. Molteni}, - journal = {Phys. Rev. B}, - volume = {80}, - pages = {241405}, - year = {2009} -} + Author = {Y. Ma and M. Rohlfing and C. Molteni}, + Journal = {Phys. Rev. B}, + Pages = {241405}, + Volume = {80}, + Year = {2009}} - -% Virial theorem for uniform electron gas @article{Mar-PR-58, - author = {N. H. March}, - title = {}, - journal = {Phys. Rev.}, - volume = {{110}}, - pages = {604}, - year = {1958}, -} + Author = {N. H. March}, + Journal = {Phys. Rev.}, + Pages = {604}, + Volume = {{110}}, + Year = {1958}} -% @book{MarReiCep-BOOK-16, - author = {Richard M. Martin and Lucia Reining and David M. Ceperley}, - title = {Interacting Electrons: Theory and Computational Approaches}, - year = {2016}, - publisher = {Cambridge University Press} -} + Author = {Richard M. Martin and Lucia Reining and David M. Ceperley}, + Publisher = {Cambridge University Press}, + Title = {Interacting Electrons: Theory and Computational Approaches}, + Year = {2016}} -% @article{MarWer-JPCA-09, - author = {O. Marchetti and H.-J. Werner}, - journal = {J. Phys. Chem. A}, - volume = {113}, - pages = {11580}, - year = {2009} -} + Author = {O. Marchetti and H.-J. Werner}, + Journal = {J. Phys. Chem. A}, + Pages = {11580}, + Volume = {113}, + Year = {2009}} -% @article{Math10-PROG-15, - note = "{Wolfram Research, Inc., Mathematica, Version 10.3, Champaign, IL (2015)}" -} + Note = {{Wolfram Research, Inc., Mathematica, Version 10.3, Champaign, IL (2015)}}} -% @article{Math9-PROG-12, - note = "{Wolfram Research, Inc., Mathematica, Version 9.0, Champaign, IL (2012)}" -} + Note = {{Wolfram Research, Inc., Mathematica, Version 9.0, Champaign, IL (2012)}}} -% position and momentum intracules for atoms in numerical HF @article{MatKogRomDeh-PRA-98, - author = {H. Matsuyama and T. Koga and E. Romera and J. S. Dehesa}, - journal = {Phys. Rev. A}, - volume = {57}, - pages = {1759}, - year = {1998} -} + Author = {H. Matsuyama and T. Koga and E. Romera and J. S. Dehesa}, + Journal = {Phys. Rev. A}, + Pages = {1759}, + Volume = {57}, + Year = {1998}} -% @article{MatKoh-JCP-01, -author = {Ann E. Mattsson and Walter Kohn}, -title = {An energy functional for surfaces}, -publisher = {AIP}, -year = {2001}, -journal = {The Journal of Chemical Physics}, -volume = {115}, -number = {8}, -pages = {3441-3443}, -keywords = {surface energy; density functional theory; errors; surface potential; jellium}, -url = {http://link.aip.org/link/?JCP/115/3441/1} -} + Author = {Ann E. Mattsson and Walter Kohn}, + Journal = {The Journal of Chemical Physics}, + Keywords = {surface energy; density functional theory; errors; surface potential; jellium}, + Number = {8}, + Pages = {3441-3443}, + Publisher = {AIP}, + Title = {An energy functional for surfaces}, + Url = {http://link.aip.org/link/?JCP/115/3441/1}, + Volume = {115}, + Year = {2001}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/115/3441/1}} -% @article{Mat-S-02, - author = {A. E. Mattson}, - title = {}, - journal = {Science}, - volume = {298}, - pages = {759}, - year = {2002} -} + Author = {A. E. Mattson}, + Journal = {Science}, + Pages = {759}, + Volume = {298}, + Year = {2002}} -% Complex scaling for time dependent @article{MccStrWis-PRA-91, - author = {C. W. McCurdy and C. K. Stroud and M. K. Wisinski}, - journal = {Phys. Rev. A}, - volume = {43}, - pages = {5980}, - year = {1991} -} + Author = {C. W. McCurdy and C. K. Stroud and M. K. Wisinski}, + Journal = {Phys. Rev. A}, + Pages = {5980}, + Volume = {43}, + Year = {1991}} -% @article{Mcd-MP-03, - author = {J. J. W. McDouall}, - title = {Combining two-body density functionals with multiconfigurational -wavefunctions: diatomic molecules}, - journal = {Mol. Phys.}, - volume = {101}, - pages = {361}, - year = {2003}, -} + Author = {J. J. W. McDouall}, + Journal = {Mol. Phys.}, + Pages = {361}, + Title = {Combining two-body density functionals with multiconfigurational wavefunctions: diatomic molecules}, + Volume = {101}, + Year = {2003}} -@ARTICLE{MclBal-RMP-64, - author = {McLachlan, A. D. and Ball, M. A.}, - title = {Time-dependent Hartree-Fock Theory for Molecules}, - journal = {Rev. Mod. Phys.}, - year = {1964}, - volume = {36}, - pages = {844-855}, - doi = {10.1103/RevModPhys.36.844}, -} +@article{MclBal-RMP-64, + Author = {McLachlan, A. D. and Ball, M. A.}, + Doi = {10.1103/RevModPhys.36.844}, + Journal = {Rev. Mod. Phys.}, + Pages = {844-855}, + Title = {Time-dependent Hartree-Fock Theory for Molecules}, + Volume = {36}, + Year = {1964}, + Bdsk-Url-1 = {https://doi.org/10.1103/RevModPhys.36.844}} -% McWeeny @book{McW-BOOK-92, - author = {R. McWeeny}, - title = {Methods of Molecular Quantum Mechanics. Second Edition}, - year = {1992}, - publisher = {Academic Press}, - address = {London} -} + Address = {London}, + Author = {R. McWeeny}, + Publisher = {Academic Press}, + Title = {Methods of Molecular Quantum Mechanics. Second Edition}, + Year = {1992}} -% @article{Mcw-CCA-84, - author = {R. McWeeny}, - title = {}, - journal = {Croat. Chem. Acta}, - volume = {57}, - pages = {865}, - year = {1984} -} + Author = {R. McWeeny}, + Journal = {Croat. Chem. Acta}, + Pages = {865}, + Volume = {57}, + Year = {1984}} @article{MehCasGor-PCCP-18, - author = {N. Mehta and M. Casanova-P\'aez and Lars Goerigk}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {20}, - pages = {23175}, - year = {2018} -} + Author = {N. Mehta and M. Casanova-P\'aez and Lars Goerigk}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {23175}, + Volume = {20}, + Year = {2018}} @article{MelSan-PRE-05, - title = "{Stochastic series expansion algorithm for the $S=1∕2$ $XY$ model with four-site ring exchange}", - author = {Melko, R. G. and Sandvik, A. W.}, - journal = {Phys. Rev. E}, - volume = {72}, - issue = {2}, - pages = {026702}, - numpages = {22}, - year = {2005}, - publisher = {American Physical Society}, - doi = {10.1103/PhysRevE.72.026702}, - url = {http://link.aps.org/doi/10.1103/PhysRevE.72.026702} -} + Author = {Melko, R. G. and Sandvik, A. W.}, + Doi = {10.1103/PhysRevE.72.026702}, + Issue = {2}, + Journal = {Phys. Rev. E}, + Numpages = {22}, + Pages = {026702}, + Publisher = {American Physical Society}, + Title = {{Stochastic series expansion algorithm for the $S=1∕2$ $XY$ model with four-site ring exchange}}, + Url = {http://link.aps.org/doi/10.1103/PhysRevE.72.026702}, + Volume = {72}, + Year = {2005}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevE.72.026702}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevE.72.026702}} -% early DMC, importance sampling @article{MenAnd-JCP-81, -author = {F. Mentch and J. B. Anderson}, -year = {1981}, -journal = {J. Chem. Phys.}, -volume = {74}, -pages = {6307}, -} + Author = {F. Mentch and J. B. Anderson}, + Journal = {J. Chem. Phys.}, + Pages = {6307}, + Volume = {74}, + Year = {1981}} -% intracules... @incollection{MerValUga-INC-03, - author = {J. M. Mercero and E. Valderrama and J. M. Ugalde}, - booktitle = {NATO-ASI Series in Metal-Ligand Interaction in Molecular-, Nano-, Micro, and Macro-systems in Complex Environments}, - publisher = {Kluwer Academic Publishers}, - address = {Dordrecht}, - editor = {N. Russo, D. R. Salahub and M. Witko}, - pages = {}, - year = {2003} - } + Address = {Dordrecht}, + Author = {J. M. Mercero and E. Valderrama and J. M. Ugalde}, + Booktitle = {NATO-ASI Series in Metal-Ligand Interaction in Molecular-, Nano-, Micro, and Macro-systems in Complex Environments}, + Editor = {N. Russo, D. R. Salahub and M. Witko}, + Publisher = {Kluwer Academic Publishers}, + Year = {2003}} + +@article{MetRosRosTelTel-JCP-53, + Author = {N. Metropolis and A. W. Rosenbluth and M. N. Rosenbluth and A. H. Teller and E. Teller}, + Journal = {J. Chem. Phys.}, + Pages = {1087}, + Title = {{Equations of state calculations by fast computing machines}}, + Volume = {21}, + Year = {1953}} -@ARTICLE{MetRosRosTelTel-JCP-53, - author = {N. Metropolis and A. W. Rosenbluth and M. N. Rosenbluth and A. H. Teller and E. Teller}, - title = "{Equations of state calculations by fast computing machines}", - journal = {J. Chem. Phys.}, - volume = {21}, - pages = {1087}, - year = {1953} -} -% intracules from Li to Ar in CI @article{MeyMulSch-JMS-96, - author = {H. Meyer and T. M\"uller and A. Schweig}, - journal = {J. Mol. Struct. (Theochem)}, - volume = {306}, - pages = {55}, - year = {1996} -} + Author = {H. Meyer and T. M\"uller and A. Schweig}, + Journal = {J. Mol. Struct. (Theochem)}, + Pages = {55}, + Volume = {306}, + Year = {1996}} @article{MezCsoRuzKal-JCTC-15, - author = {P. D. Mezei and G. I. Csonka and A. Ruzsinszky and M. K\'allay}, - journal = {J. Chem. Theory Comput.}, - volume = {11}, - pages = {4615}, - year = {2015} -} + Author = {P. D. Mezei and G. I. Csonka and A. Ruzsinszky and M. K\'allay}, + Journal = {J. Chem. Theory Comput.}, + Pages = {4615}, + Volume = {11}, + Year = {2015}} @article{MezCsoRuzKal-JCTC-17, - author = {P. D. Mezei and G. I. Csonka and A. Ruzsinszky and M. K\'allay}, - journal = {J. Chem. Theory Comput.}, - volume = {13}, - pages = {796}, - year = {2017} -} + Author = {P. D. Mezei and G. I. Csonka and A. Ruzsinszky and M. K\'allay}, + Journal = {J. Chem. Theory Comput.}, + Pages = {796}, + Volume = {13}, + Year = {2017}} @article{MieSavStoPre-CPL-89, - author = {B. Miehlich and A. Savin and H. Stoll and H. Preuss}, - title = {}, - journal = {Chem. Phys. Lett.}, - volume = {157}, - pages = {200}, - year = {1989} -} + Author = {B. Miehlich and A. Savin and H. Stoll and H. Preuss}, + Journal = {Chem. Phys. Lett.}, + Pages = {200}, + Volume = {157}, + Year = {1989}} -%CI+DF coupling @article{MieStoSav-MP-97, - author = {B. Miehlich and H. Stoll and A. Savin}, - title = {A correlation-energy density functional for multideterminantal wavefunctions}, - journal = {Mol. Phys.}, - pages = {527}, - year = {1997}, - volume = {{91}} -} + Author = {B. Miehlich and H. Stoll and A. Savin}, + Journal = {Mol. Phys.}, + Pages = {527}, + Title = {A correlation-energy density functional for multideterminantal wavefunctions}, + Volume = {{91}}, + Year = {1997}} @article{Mil-PR-65, - author = "{W. L. McMillan}", - title = "{Ground state of liquid He$^4$}", - journal = {Phys. Rev.}, - volume = {138}, - pages = {A442}, - year = {1965} -} + Author = {{W. L. McMillan}}, + Journal = {Phys. Rev.}, + Pages = {A442}, + Title = {{Ground state of liquid He$^4$}}, + Volume = {138}, + Year = {1965}} -% dispersion energies by generalized Casimir-Polder formula @article{MisJezSza-PRL-03, - author = {A. J. Misquitta and B. Jeziorski and K. Szalewicz}, - journal = {Phys. Rev. Lett.}, - volume = {91}, - pages = {033201}, - year = {2003} -} + Author = {A. J. Misquitta and B. Jeziorski and K. Szalewicz}, + Journal = {Phys. Rev. Lett.}, + Pages = {033201}, + Volume = {91}, + Year = {2003}} @article{Mit-PRA-81, -author = {M. H. Mittleman}, -journal = {Phys. Rev. A}, -volume = {24}, -pages = {1167}, -year = {1981} -} + Author = {M. H. Mittleman}, + Journal = {Phys. Rev. A}, + Pages = {1167}, + Volume = {24}, + Year = {1981}} -@ARTICLE{MiyAryKotSchUsuTer-PRB-02, - author = {Miyake, T. and Aryasetiawan, F. and Kotani, T. and Schilfgaarde, - M. v. and Usuda, M. and Terakura, K.}, - title = {Total energy of solids: An exchange and random-phase approximation - correlation study}, - journal = {Phys. Rev. B.}, - year = {2002}, - volume = {66}, - pages = {245103}, -} +@article{MiyAryKotSchUsuTer-PRB-02, + Author = {Miyake, T. and Aryasetiawan, F. and Kotani, T. and Schilfgaarde, M. v. and Usuda, M. and Terakura, K.}, + Journal = {Phys. Rev. B.}, + Pages = {245103}, + Title = {Total energy of solids: An exchange and random-phase approximation correlation study}, + Volume = {66}, + Year = {2002}} -% @book{Moi-BOOK-11, - author = {Nimrod Moiseyev}, - title = {Non-Hermitian Quantum Mechanics}, - year = {2011}, - publisher = {Cambridge University Press}, - address = {Cambridge} -} + Address = {Cambridge}, + Author = {Nimrod Moiseyev}, + Publisher = {Cambridge University Press}, + Title = {Non-Hermitian Quantum Mechanics}, + Year = {2011}} + +@article{MolPle-PR-34, + Author = {C. M{\o}ller and M. S. Plesset}, + Journal = {Phys. Rev.}, + Pages = {618}, + Volume = {46}, + Year = {1934}} -@ARTICLE{MolPle-PR-34, -author = {C. M{\o}ller and M. S. Plesset}, -journal = {Phys. Rev.}, -year = {1934}, -volume = {46}, -pages = {618} -} -% Molpro @misc{Molpro-PROG-02, -title={MOLPRO, a package of ab initio programs designed by {H.-J.~Werner} -and {P.~J. Knowles}, version 2002.2}, -author={ -R. D. Amos and -A. Bernhardsson and -A. Berning and -P. Celani and -D. L. Cooper and -M. J. O. Deegan and -A. J. Dobbyn and -F. Eckert and -C. Hampel and -G. Hetzer and -P. J. Knowles and -T. Korona and -R. Lindh and -A. W. Lloyd and -S. J. {McNicholas} and -F. R. Manby and -W. Meyer and -M. E. Mura and -A. Nicklass and -P. Palmieri and -R. Pitzer and -G. Rauhut and -M. {Sch\"{u}tz} and -U. Schumann and -H. Stoll and -A. J. Stone and -R. Tarroni and -T. Thorsteinsson and -H.-J. Werner -}, -address={Birmingham, UK}, -year={2002}, -} + Address = {Birmingham, UK}, + Author = {R. D. Amos and A. Bernhardsson and A. Berning and P. Celani and D. L. Cooper and M. J. O. Deegan and A. J. Dobbyn and F. Eckert and C. Hampel and G. Hetzer and P. J. Knowles and T. Korona and R. Lindh and A. W. Lloyd and S. J. {McNicholas} and F. R. Manby and W. Meyer and M. E. Mura and A. Nicklass and P. Palmieri and R. Pitzer and G. Rauhut and M. {Sch\"{u}tz} and U. Schumann and H. Stoll and A. J. Stone and R. Tarroni and T. Thorsteinsson and H.-J. Werner}, + Title = {MOLPRO, a package of ab initio programs designed by {H.-J.~Werner} and {P.~J. Knowles}, version 2002.2}, + Year = {2002}} @misc{Molpro-PROG-10, -title={MOLPRO, version 2010.1, a package of ab initio programs}, -author={ -H.-J. Werner and -P. J. Knowles and -G. Knizia and -F. R. Manby and -M. {Sch\"{u}tz} and -P. Celani and -T. Korona and -R. Lindh and -A. Mitrushenkov and -G. Rauhut and -K. R. Shamasundar and -T. B. Adler and -R. D. Amos and -A. Bernhardsson and -A. Berning and -D. L. Cooper and -M. J. O. Deegan and -A. J. Dobbyn and -F. Eckert and -E. Goll and -C. Hampel and -A. Hesselmann and -G. Hetzer and -T. Hrenar and -G. Jansen and -C. K\"oppl and -Y. Liu and -A. W. Lloyd and -R. A. Mata and -A. J. May and -S. J. McNicholas and -W. Meyer and -M. E. Mura and -A. Nicklass and -D. P. O'Neill and -P. Palmieri and -K. Pfl\"uger and -R. Pitzer and -M. Reiher and -T. Shiozaki and -H. Stoll and -A. J. Stone and -R. Tarroni and -T. Thorsteinsson and -M. Wang and -A. Wolf -}, -note={see http://www.molpro.net}, -address={Cardiff, UK}, -year=2010, -} -% Molpro, short + Address = {Cardiff, UK}, + Author = {H.-J. Werner and P. J. Knowles and G. Knizia and F. R. Manby and M. {Sch\"{u}tz} and P. Celani and T. Korona and R. Lindh and A. Mitrushenkov and G. Rauhut and K. R. Shamasundar and T. B. Adler and R. D. Amos and A. Bernhardsson and A. Berning and D. L. Cooper and M. J. O. Deegan and A. J. Dobbyn and F. Eckert and E. Goll and C. Hampel and A. Hesselmann and G. Hetzer and T. Hrenar and G. Jansen and C. K\"oppl and Y. Liu and A. W. Lloyd and R. A. Mata and A. J. May and S. J. McNicholas and W. Meyer and M. E. Mura and A. Nicklass and D. P. O'Neill and P. Palmieri and K. Pfl\"uger and R. Pitzer and M. Reiher and T. Shiozaki and H. Stoll and A. J. Stone and R. Tarroni and T. Thorsteinsson and M. Wang and A. Wolf}, + Note = {see http://www.molpro.net}, + Title = {MOLPRO, version 2010.1, a package of ab initio programs}, + Year = 2010} + @misc{Molproshort-PROG-02, -title={MOLPRO, a package of ab initio programs designed by {H.-J.~Werner} -and {P.~J. Knowles}, version 2002.2}, -address={Birmingham, UK}, -year={2002}, -} + Address = {Birmingham, UK}, + Title = {MOLPRO, a package of ab initio programs designed by {H.-J.~Werner} and {P.~J. Knowles}, version 2002.2}, + Year = {2002}} -% Molpro, short @misc{Molproshort-PROG-08, -title={MOLPRO, version 2008.2, a package of ab initio programs}, -author={ -H.-J. Werner and -P. J. Knowles and -R. Lindh and -F. R. Manby and -M. {Sch\"{u}tz} and -others -}, -note={see www.molpro.net}, -address={Cardiff, UK}, -year={2008} -} -% Molpro, short + Address = {Cardiff, UK}, + Author = {H.-J. Werner and P. J. Knowles and R. Lindh and F. R. Manby and M. {Sch\"{u}tz} and others}, + Note = {see www.molpro.net}, + Title = {MOLPRO, version 2008.2, a package of ab initio programs}, + Year = {2008}} + @misc{Molproshort-PROG-10, -title={MOLPRO, version 2010.1, a package of ab initio programs}, -author= "{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}", -note= {Cardiff, UK, 2010, see \url{http://www.molpro.net}} -} -% Molpro, short + Author = {{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}}, + Note = {Cardiff, UK, 2010, see \url{http://www.molpro.net}}, + Title = {MOLPRO, version 2010.1, a package of ab initio programs}} + @misc{Molproshort-PROG-12, -title={MOLPRO, version 2012.1, a package of ab initio programs}, -author= "{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}", -note= {Cardiff, UK, 2012, see \url{http://www.molpro.net}} -} + Author = {{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}}, + Note = {Cardiff, UK, 2012, see \url{http://www.molpro.net}}, + Title = {MOLPRO, version 2012.1, a package of ab initio programs}} -% Molpro, short @misc{Molproshort-PROG-15, -title="{MOLPRO, version 2015.1, a package of ab initio programs}", -author= "{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}", -note= "{Cardiff, UK, 2015, see \url{http://www.molpro.net}}" -} + Author = {{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}}, + Note = {{Cardiff, UK, 2015, see \url{http://www.molpro.net}}}, + Title = {{MOLPRO, version 2015.1, a package of ab initio programs}}} -% Molpro, short @misc{Molproshort-PROG-19, -title="{MOLPRO, version 2019.1, a package of ab initio programs}", -author= "{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}", -note= "{Cardiff, UK, 2019, see \url{http://www.molpro.net}}" -} + Author = {{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}}, + Note = {{Cardiff, UK, 2019, see \url{http://www.molpro.net}}}, + Title = {{MOLPRO, version 2019.1, a package of ab initio programs}}} -% Molpro, short @misc{Molproweb-PROG-XX, -title={MOLPRO, a package of ab initio programs}, -note= {\url{http://www.molpro.net}} -} + Note = {\url{http://www.molpro.net}}, + Title = {MOLPRO, a package of ab initio programs}} -% integrals for density clauclations by HSF identity @article{MomShi-JCP-87, -author = {T. Momose and T. Shida}, -journal = {J. Chem. Phys.}, -volume = {87}, -pages = {2832}, -year = {1987} -} + Author = {T. Momose and T. Shida}, + Journal = {J. Chem. Phys.}, + Pages = {2832}, + Volume = {87}, + Year = {1987}} -%fxc for ueg @article{MorCepSen-PRL-95, - author = {S. Moroni and D. M. Ceperley and G. Senatore}, - journal = {Phys. Rev. Lett.}, - pages = {689}, - year = {1995}, - volume = {75} -} + Author = {S. Moroni and D. M. Ceperley and G. Senatore}, + Journal = {Phys. Rev. Lett.}, + Pages = {689}, + Volume = {75}, + Year = {1995}} @article{MorCohYan-JCP-06a, -author = {Paula Mori-S\'anchez and Aron J. Cohen and Weitao Yang}, -journal = {J. Chem. Phys.}, -volume = {124}, -pages = {091102}, -year = {2006} -} + Author = {Paula Mori-S\'anchez and Aron J. Cohen and Weitao Yang}, + Journal = {J. Chem. Phys.}, + Pages = {091102}, + Volume = {124}, + Year = {2006}} @article{MorCohYan-JCP-06, - author = {P. Mori-S{\'a}nchez and A. J. Cohen and W. Yang}, - journal = {J. Chem. Phys.}, - volume = {125}, - pages = {201102}, - year = {2006} -} + Author = {P. Mori-S{\'a}nchez and A. J. Cohen and W. Yang}, + Journal = {J. Chem. Phys.}, + Pages = {201102}, + Volume = {125}, + Year = {2006}} -% RPA with frac occ @article{MorCohYan-PRA-12, - author = {P. Mori-S{\'a}nchez and A. J. Cohen and W. Yang}, - journal = {Phys. Rev. A}, - volume = {85}, - pages = {042507}, - year = {2012} -} + Author = {P. Mori-S{\'a}nchez and A. J. Cohen and W. Yang}, + Journal = {Phys. Rev. A}, + Pages = {042507}, + Volume = {85}, + Year = {2012}} @article{MorCohYan-PRL-08, - author = {Paula Mori-S\'anchez and Aron J. Cohen and Weitao Yang}, - journal = {Phys. Rev. Lett.}, - volume = {100}, - pages = {146401}, - year = {2008} -} + Author = {Paula Mori-S\'anchez and Aron J. Cohen and Weitao Yang}, + Journal = {Phys. Rev. Lett.}, + Pages = {146401}, + Volume = {100}, + Year = {2008}} @article{MorCohYan-PRL-09, - title = {Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems}, - author = {Mori-S\'anchez, Paula and Cohen, Aron and Yang, Weitao}, - journal = {Phys. Rev. Lett.}, - volume = {102}, - pages = {066403}, - year = {2009} -} + Author = {Mori-S\'anchez, Paula and Cohen, Aron and Yang, Weitao}, + Journal = {Phys. Rev. Lett.}, + Pages = {066403}, + Title = {Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems}, + Volume = {102}, + Year = {2009}} + @article{MorMcmClaKimScu-JCTC-12, - author = {M. A. Morales and J. McMinis and B. K. Clark and J. Kim and G. E. Scuseria}, - journal = {J. Chem. Theory Comput.}, - volume = {8}, - pages = {2181}, - year = {2012} -} + Author = {M. A. Morales and J. McMinis and B. K. Clark and J. Kim and G. E. Scuseria}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2181}, + Volume = {8}, + Year = {2012}} -% Morse potential @article{Mor-PR-29, - author = {P. M. Morse}, - journal = {Phys. Rev.}, - volume = {34}, - pages = {57}, - year = {1929}, -} + Author = {P. M. Morse}, + Journal = {Phys. Rev.}, + Pages = {57}, + Volume = {34}, + Year = {1929}} -% MWDA @article{MorSen-PRB-91, - author = {S. Moroni and G. Senatore}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{44}}, - pages = {9864}, - year = {1991}, -} + Author = {S. Moroni and G. Senatore}, + Journal = {Phys. Rev. B}, + Pages = {9864}, + Volume = {{44}}, + Year = {1991}} @article{MorWuYan-JCP-05, - author = {P. Mori-S{\'a}nchez and Q. Wu and W. Yang}, - journal = {J. Chem. Phys.}, - volume = {123}, - pages = {062204}, - year = {2005} -} + Author = {P. Mori-S{\'a}nchez and Q. Wu and W. Yang}, + Journal = {J. Chem. Phys.}, + Pages = {062204}, + Volume = {123}, + Year = {2005}} -% ring approximation for dispersion @article{MosJezSza-IJQC-93, - author = {R. Moszynski and B. Jeziorski and K. Szalewicz}, - journal = {Int. J. Quantum. Chem.}, - volume = {45}, - pages = {409}, - year = {1993} -} + Author = {R. Moszynski and B. Jeziorski and K. Szalewicz}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {409}, + Volume = {45}, + Year = {1993}} -% @article{MosSan-IJQC-91, - author = {F. Moscardo and E. San-Fabian}, - title = {}, - journal = {Int. J. Quantum. Chem.}, - pages = {23}, - year = {1991}, - volume = {{40}} -} + Author = {F. Moscardo and E. San-Fabian}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {23}, + Volume = {{40}}, + Year = {1991}} -%on-top pair density @article{MosSan-PRA-91, - author = {F. Moscard\'o and E. San-Fabi\'an}, - journal = {Phys. Rev. A}, - pages = {1549}, - year = {1991}, - volume = {44} -} + Author = {F. Moscard\'o and E. San-Fabi\'an}, + Journal = {Phys. Rev. A}, + Pages = {1549}, + Volume = {44}, + Year = {1991}} -% DMC @article{MosSchLeeKal-JCP-82, -author = {J. W. Moskowitz and K. E. Schmidt and M. A. Lee and M. H. Kalos}, -title = "{A new look at correlation energy in atomic and molecular systems. II. The application of the Green's function Monte Carlo method to LiH}", -year = {1982}, -journal = {J. Chem. Phys.}, -volume = {77}, -pages = {349}, -} + Author = {J. W. Moskowitz and K. E. Schmidt and M. A. Lee and M. H. Kalos}, + Journal = {J. Chem. Phys.}, + Pages = {349}, + Title = {{A new look at correlation energy in atomic and molecular systems. II. The application of the Green's function Monte Carlo method to LiH}}, + Volume = {77}, + Year = {1982}} -% acrolein @article{MosYabBon-TEC-66, -author = {A. F. Moskvin and O. P. Yablonskii and L. F. Bondar}, -journal = {Theor. Exp. Chem.}, -volume = {2}, -pages = {636}, -year = {1966} -} + Author = {A. F. Moskvin and O. P. Yablonskii and L. F. Bondar}, + Journal = {Theor. Exp. Chem.}, + Pages = {636}, + Volume = {2}, + Year = {1966}} -% CAP @article{MugPalNavEgu-PR-04, - author = {J. G. Muga and J. P. Palao and B. Navarro and I. L. Egusquiza}, - journal = {Phys. Rep.}, - volume = {395}, - pages = {357}, - year = {2004} -} + Author = {J. G. Muga and J. P. Palao and B. Navarro and I. L. Egusquiza}, + Journal = {Phys. Rep.}, + Pages = {357}, + Volume = {395}, + Year = {2004}} -% Muller density-matrix functional @article{Mul-PLA-84, - author = {A. M. K. M{\"u}ller}, - journal = {Phys. Lett. A}, - volume = {105}, - pages = {446}, - year = {1984} -} - - - - + Author = {A. M. K. M{\"u}ller}, + Journal = {Phys. Lett. A}, + Pages = {446}, + Volume = {105}, + Year = {1984}} @article{murray:7145, -author = {Christopher W. Murray and Nicholas C. Handy and Roger D. Amos}, -collaboration = {}, -title = {A study of O[sub 3], S[sub 3], CH[sub 2], and Be[sub 2] using Kohn--Sham theory with accurate quadrature and large basis sets}, -publisher = {AIP}, -year = {1993}, -journal = {The Journal of Chemical Physics}, -volume = {98}, -number = {9}, -pages = {7145-7151}, -keywords = {OZONE; SULFUR; BERYLLIUM; HYDROCARBONS; PERTURBATION THEORY; DENSITY FUNCTIONAL METHOD; ACCURACY; DIMERS; GROUND STATES; PHYSICAL PROPERTIES}, -url = {http://link.aip.org/link/?JCP/98/7145/1} -} + Author = {Christopher W. Murray and Nicholas C. Handy and Roger D. Amos}, + Journal = {The Journal of Chemical Physics}, + Keywords = {OZONE; SULFUR; BERYLLIUM; HYDROCARBONS; PERTURBATION THEORY; DENSITY FUNCTIONAL METHOD; ACCURACY; DIMERS; GROUND STATES; PHYSICAL PROPERTIES}, + Number = {9}, + Pages = {7145-7151}, + Publisher = {AIP}, + Title = {A study of O[sub 3], S[sub 3], CH[sub 2], and Be[sub 2] using Kohn--Sham theory with accurate quadrature and large basis sets}, + Url = {http://link.aip.org/link/?JCP/98/7145/1}, + Volume = {98}, + Year = {1993}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/98/7145/1}} +@article{MusAng-CTC-15, + Abstract = {Abstract The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation--dissipation theorem of physics. A simple approximate model of the static response function is visually compared on several examples in order to demonstrate this relationship. This study is completed by illustrating the well-known isomorphism between the exchange hole and the square of the dominant localized orbital lying in the space region of the reference point of the exchange hole function. The implications of these relationships for the interpretation of common chemical concepts, such as delocalization, are discussed. }, + Author = {Bastien Mussard and J\'anos G. \'Angy\'an}, + Doi = {http://dx.doi.org/10.1016/j.comptc.2014.10.039}, + Issn = {2210-271X}, + Journal = {Computational and Theoretical Chemistry}, + Keywords = {Topological analysis}, + Note = {Special Issue: Understanding structure and reactivity from topology and beyond}, + Number = {0}, + Pages = {44 - 52}, + Title = {Relationships between charge density response functions, exchange holes and localized orbitals}, + Url = {http://www.sciencedirect.com/science/article/pii/S2210271X14004952}, + Volume = {1053}, + Year = {2015}, + Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X14004952}, + Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2014.10.039}} - -@article{MusAng-CTC-15, -title = "Relationships between charge density response functions, exchange holes and localized orbitals ", -journal = "Computational and Theoretical Chemistry ", -volume = "1053", -number = "0", -pages = "44 - 52", -year = "2015", -note = "Special Issue: Understanding structure and reactivity from topology and beyond ", -issn = "2210-271X", -doi = "http://dx.doi.org/10.1016/j.comptc.2014.10.039", -url = "http://www.sciencedirect.com/science/article/pii/S2210271X14004952", -author = {Bastien Mussard and J\'anos G. \'Angy\'an}, -keywords = "Charge density response function", -keywords = "Fermi-hole", -keywords = "Localized orbitals", -keywords = "Electron localization", -keywords = "Topological analysis ", -abstract = "Abstract The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation–dissipation theorem of physics. A simple approximate model of the static response function is visually compared on several examples in order to demonstrate this relationship. This study is completed by illustrating the well-known isomorphism between the exchange hole and the square of the dominant localized orbital lying in the space region of the reference point of the exchange hole function. The implications of these relationships for the interpretation of common chemical concepts, such as delocalization, are discussed. " -} - @article{MusAng-TCA-15, - author = {B. Mussard and J. G. \'Angy\'an}, - journal = {Theor. Chem. Acc.}, - volume = {134}, - pages = {148}, - year = {2015}, - doi = {http://dx.doi.org/10.1007/s00214-015-1751-2} -} - -% -@incollection{MusCocAssOttUmrTou-AQC-18, - author = {B. Mussard and E. Coccia and R. Assaraf and M. Otten and C. J. Umrigar and J. Toulouse}, - title = {Time-dependent linear-response variational Monte Carlo}, - booktitle = {Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems}, - series = {Advances in Quantum Chemistry Vol. 76}, - editor = {P. E. Hoggan}, - publisher = {Academic Press}, - pages = {255-270}, - year = {2018}, - doi = {10.1016/bs.aiq.2017.05.005} - } + Author = {B. Mussard and J. G. \'Angy\'an}, + Doi = {http://dx.doi.org/10.1007/s00214-015-1751-2}, + Journal = {Theor. Chem. Acc.}, + Pages = {148}, + Volume = {134}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-015-1751-2}} @article{MusReiAngTou-JCP-15, - author = {B. Mussard and P. Reinhardt and J. G. \'Angy\'an and J. Toulouse}, - title = {Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights}, - journal = {J. Chem. Phys.}, - volume = {142}, - pages = {154123}, - year = {2015}, - note = {Erratum: J. Chem. Phys. {\bf 142}, 219901 (2015)} -} + Author = {B. Mussard and P. Reinhardt and J. G. \'Angy\'an and J. Toulouse}, + Journal = {J. Chem. Phys.}, + Note = {Erratum: J. Chem. Phys. {\bf 142}, 219901 (2015)}, + Pages = {154123}, + Title = {Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights}, + Volume = {142}, + Year = {2015}} @misc{MusReiAngTou-JJJ-XX-note, - note = {See the supplementary material for the detailed results of the calculations on the AE49 and DBH24/08 datasets.} -} -% + Note = {See the supplementary material for the detailed results of the calculations on the AE49 and DBH24/08 datasets.}} + @article{MusRocJanAng-JCTC-16, - author = {B. Mussard and D. Rocca and G. Jansen and J. G. \'Angy\'an}, - title = {Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation: Inclusion of Exchange Effects}, - journal = {J. Chem. Theory Comput.}, - volume = {12}, - pages = {2191-2202}, - year = {2016}, - doi = {10.1021/acs.jctc.5b01129} -} + Author = {B. Mussard and D. Rocca and G. Jansen and J. G. \'Angy\'an}, + Doi = {10.1021/acs.jctc.5b01129}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2191-2202}, + Title = {Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation: Inclusion of Exchange Effects}, + Volume = {12}, + Year = {2016}, + Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b01129}} + @article{MusRocJanAng-JJJ-XX, - author = {B. Mussard and D. Rocca and G. Jansen and J. G. \'Angy\'an}, - note = {unpublished} -} + Author = {B. Mussard and D. Rocca and G. Jansen and J. G. \'Angy\'an}, + Note = {unpublished}} -% @article{MusSzaAng-JCTC-14, - author = {B. Mussard and P. G. Szalay and J. G. \'Angy\'an}, - journal = {J. Chem. Theory Comput.}, - volume = {10}, - pages = {1968}, - year = {2014} -} -@misc{MusTou-JJJ-XX, - author = {B. Mussard and J. Toulouse}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {}, - note = {Fractional-charge and fractional-spin errors in range-separated density-functional theory, Mol. Phys., to appear (2016); preprint arXiv:1607.03621} -} + Author = {B. Mussard and P. G. Szalay and J. G. \'Angy\'an}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1968}, + Volume = {10}, + Year = {2014}} -@article{MusTou-MP-17, - author = {Bastien Mussard and Julien Toulouse}, - title = {Fractional-charge and fractional-spin errors in range-separated density-functional theory}, - journal = {Mol. Phys.}, - volume = {115}, - pages = {161-173}, - year = {2017} -} -% @article{Nag-IJQC-04, - author = {A. Nagy}, - journal = {Int. J. Quantum Chem.}, - volume = {99}, - pages = {256}, - year = {2004} -} + Author = {A. Nagy}, + Journal = {Int. J. Quantum Chem.}, + Pages = {256}, + Volume = {99}, + Year = {2004}} -% @article{Nag-IJQC-98, - author = {A. Nagy}, - journal = {Int. J. Quantum Chem.}, - volume = {70}, - pages = {681}, - year = {1998} -} + Author = {A. Nagy}, + Journal = {Int. J. Quantum Chem.}, + Pages = {681}, + Volume = {70}, + Year = {1998}} -% @article{Nag-JCP-06, - author = {\'A. Nagy}, - title = {}, - journal = {J. Chem. Phys.}, - volume = {125}, - pages = {184104}, - year = {2006} -} + Author = {\'A. Nagy}, + Journal = {J. Chem. Phys.}, + Pages = {184104}, + Volume = {125}, + Year = {2006}} @article{NagLev-PRA-01, - author = {A. Nagy and M. Levy}, - journal = {Phys. Rev. A}, - volume = {63}, - pages = {052502}, - year = {2001} -} - - - - + Author = {A. Nagy and M. Levy}, + Journal = {Phys. Rev. A}, + Pages = {052502}, + Volume = {63}, + Year = {2001}} @article{nagy:134107, -author = {A. Nagy and S. Liu and L. Bartolloti}, -title = {Generalized density functional theory for degenerate states}, -publisher = {AIP}, -year = {2005}, -journal = {The Journal of Chemical Physics}, -volume = {122}, -number = {13}, -eid = {134107}, -numpages = {5}, -pages = {134107}, -keywords = {density functional theory; potential energy functions}, -url = {http://link.aip.org/link/?JCP/122/134107/1} -} + Author = {A. Nagy and S. Liu and L. Bartolloti}, + Eid = {134107}, + Journal = {The Journal of Chemical Physics}, + Keywords = {density functional theory; potential energy functions}, + Number = {13}, + Numpages = {5}, + Pages = {134107}, + Publisher = {AIP}, + Title = {Generalized density functional theory for degenerate states}, + Url = {http://link.aip.org/link/?JCP/122/134107/1}, + Volume = {122}, + Year = {2005}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/122/134107/1}} - - -% Legendre transforms in DFT @article{NalPar-JCP-82, -author = {Roman F. Nalewajski and Robert G. Parr}, -title = {Legendre transforms and Maxwell relations in density functional theory}, -publisher = {AIP}, -year = {1982}, -journal = {J. Chem. Phys.}, -volume = {77}, -pages = {399-407}, -note = {[In Eq.~(70) of this paper the minimization over potentials should actually be a maximization.]} -} + Author = {Roman F. Nalewajski and Robert G. Parr}, + Journal = {J. Chem. Phys.}, + Note = {[In Eq.~(70) of this paper the minimization over potentials should actually be a maximization.]}, + Pages = {399-407}, + Publisher = {AIP}, + Title = {Legendre transforms and Maxwell relations in density functional theory}, + Volume = {77}, + Year = {1982}} -% Legendre transforms in DFT @article{NalPar-JCP-fr-82, -author = {Roman F. Nalewajski and Robert G. Parr}, -title = {Legendre transforms and Maxwell relations in density functional theory}, -publisher = {AIP}, -year = {1982}, -journal = {J. Chem. Phys.}, -volume = {77}, -pages = {399-407}, -note = {[Dans l'\'equation~(70) de cet article la minimisation sur le potentiel est en r\'ealit\'e une maximisation.]} -} + Author = {Roman F. Nalewajski and Robert G. Parr}, + Journal = {J. Chem. Phys.}, + Note = {[Dans l'\'equation~(70) de cet article la minimisation sur le potentiel est en r\'ealit\'e une maximisation.]}, + Pages = {399-407}, + Publisher = {AIP}, + Title = {Legendre transforms and Maxwell relations in density functional theory}, + Volume = {77}, + Year = {1982}} @article{NeeSchKosSchGri-JCTC-09, - author = {F. Neese and T. Schwabe and S. Kossmann and B. Schirmer and S. Grimme}, - journal = {J. Chem. Theory Comput.}, - volume = {5}, - pages = {3060}, - year = {2009} -} + Author = {F. Neese and T. Schwabe and S. Kossmann and B. Schirmer and S. Grimme}, + Journal = {J. Chem. Theory Comput.}, + Pages = {3060}, + Volume = {5}, + Year = {2009}} -% QMC G2 with STO @article{NemTowNee-JCP-10, - author = {N. Nemec and M. D. Towler and R. J. Needs}, - journal = {J. Chem. Phys.}, - volume = {132}, - pages = {034111}, - year = {2010} -} + Author = {N. Nemec and M. D. Towler and R. J. Needs}, + Journal = {J. Chem. Phys.}, + Pages = {034111}, + Volume = {132}, + Year = {2010}} -# Gaussian basis for continuum @article{NesPey-JPB-90, - author = {B. M. Nestmann and S. D. Peyerimhoff}, - journal = {J. Phys. B}, - volume = {23}, - pages = {L773}, - year = {1990} -} + Author = {B. M. Nestmann and S. D. Peyerimhoff}, + Journal = {J. Phys. B}, + Pages = {L773}, + Volume = {23}, + Year = {1990}} @article{NeuBae-JCP-89a, -author = {D. Neuhasuer and M. Baer}, -journal = {J. Chem. Phys.}, -volume = {90}, -pages = {4351}, -year = {1989} -} + Author = {D. Neuhasuer and M. Baer}, + Journal = {J. Chem. Phys.}, + Pages = {4351}, + Volume = {90}, + Year = {1989}} -% self-consistent B95 (with tau) @article{NeuHan-CPL-96, - author = {R. Neumann and N. C. Handy}, - journal = {Chem. Phys. Lett.}, - volume = {252}, - pages = {19}, - year = {1996}, -} + Author = {R. Neumann and N. C. Handy}, + Journal = {Chem. Phys. Lett.}, + Pages = {19}, + Volume = {252}, + Year = {1996}} -% @article{NeuNobHan-MP-96, - author = {R. Neumann and R. H. Nobes and N. C. Handy}, - journal = {Mol. Phys.}, - volume = {87}, - pages = {1}, - year = {1996} -} + Author = {R. Neumann and R. H. Nobes and N. C. Handy}, + Journal = {Mol. Phys.}, + Pages = {1}, + Volume = {87}, + Year = {1996}} -% various RS-TDDFT @article{NguDayPac-JCP-11, - author = {K. A. Nguyen and P. N. Day and R. Pachter}, - journal = {J. Chem. Phys.}, - volume = {135}, - pages = {074109}, - year = {2011} -} + Author = {K. A. Nguyen and P. N. Day and R. Pachter}, + Journal = {J. Chem. Phys.}, + Pages = {074109}, + Volume = {135}, + Year = {2011}} -% RPA @article{NguGal-JCP-10, - author = {Huy-Viet Nguyen and Giulia Galli}, - journal = {J. Chem. Phys.}, - volume = {132}, - pages = {044109}, - year = {2010} -} + Author = {Huy-Viet Nguyen and Giulia Galli}, + Journal = {J. Chem. Phys.}, + Pages = {044109}, + Volume = {132}, + Year = {2010}} @article{NguGir-PRB-09, - author = {Huy-Viet Nguyen and Stefano de Gironcoli}, - journal = {Phys. Rev. B.}, - volume = {79}, - pages = {205114}, - year = {2009} -} + Author = {Huy-Viet Nguyen and Stefano de Gironcoli}, + Journal = {Phys. Rev. B.}, + Pages = {205114}, + Volume = {79}, + Year = {2009}} + +@book{Nie-BOOK-92, + Author = {Harald Niederreiter}, + Publisher = {Society for Industrial and Applied Mathematics}, + Title = {Random Number Generation and Quasi-Monte Carlo Methods}, + Year = {1992}} -% QMC article review - @book{Nie-BOOK-92, - author = {Harald Niederreiter}, - title = {Random Number Generation and Quasi-Monte Carlo Methods}, - year = {1992}, - publisher = {Society for Industrial and Applied Mathematics}, - editor = {} -} -% polarization propagator @article{NieJorOdd-JCP-80, - author = {E. S. Nielsen and P. J{\o}rgensen and J. Oddershede}, - journal = {J. Chem. Phys.}, - volume = {73}, - pages = {6238}, - year = {1980} -} + Author = {E. S. Nielsen and P. J{\o}rgensen and J. Oddershede}, + Journal = {J. Chem. Phys.}, + Pages = {6238}, + Volume = {73}, + Year = {1980}} -# for removing population-control bias in DMC @article{NigBlo-PRB-86, - author = {M. P. Nightingale and H. W. J. Bl\"ote}, - title = "{Gap of the linear spin-1 Heisenberg antiferromagnet: A Monte Carlo calculation}", - journal = {Phys. Rev. B}, - volume = {33}, - pages = {659}, - year = {1986} -} - + Author = {M. P. Nightingale and H. W. J. Bl\"ote}, + Journal = {Phys. Rev. B}, + Pages = {659}, + Title = {{Gap of the linear spin-1 Heisenberg antiferromagnet: A Monte Carlo calculation}}, + Volume = {33}, + Year = {1986}} @article{NigBlo-PRL-88, - author = {M. P. Nightingale and H. Blote}, - journal = {Phys. Rev. Lett.}, - volume = {60}, - pages = {1562}, - year = {1988} -} + Author = {M. P. Nightingale and H. Blote}, + Journal = {Phys. Rev. Lett.}, + Pages = {1562}, + Volume = {60}, + Year = {1988}} -% optimization of linear ci coefficients in QMC @article{NigMel-PRL-01, -author = {M. P. Nightingale and V. Melik-Alaverdian}, -title = "{Optimization of ground- and excited-state wave functions and van der Waals clusters}", -year = {2001}, -journal = {Phys. Rev. Lett.}, -volume = {87}, -pages = {043401}, -} + Author = {M. P. Nightingale and V. Melik-Alaverdian}, + Journal = {Phys. Rev. Lett.}, + Pages = {043401}, + Title = {{Optimization of ground- and excited-state wave functions and van der Waals clusters}}, + Volume = {87}, + Year = {2001}} -% QMC article review @book{NigUmr-BOOK-99, - author = {}, - title = {Quantum Monte Carlo Methods in Physics and Chemistry}, - series = {NATO ASI Ser. C 525}, - year = {1999}, - publisher = {Kluwer}, - address = {Dordrecht}, - editor = {M. P. Nightingale and C. J. Umrigar}, -} + Address = {Dordrecht}, + Editor = {M. P. Nightingale and C. J. Umrigar}, + Publisher = {Kluwer}, + Series = {NATO ASI Ser. C 525}, + Title = {Quantum Monte Carlo Methods in Physics and Chemistry}, + Year = {1999}} -% Monte Carlo review @incollection{NigUmr-INC-98, - author = {M. P. Nightingale and C. J. Umrigar}, - title = {}, - booktitle = {Monte Carlo Methods in Chemistry}, - series = {Advances in Chemical Physics Vol. 105}, - publisher = {Wiley}, - address = {NY}, - editor = {D. M. Ferguson and J. I. Siepmann and D. G. Truhlar}, - pages = {Chapter 4}, - year = {1998} - } + Address = {NY}, + Author = {M. P. Nightingale and C. J. Umrigar}, + Booktitle = {Monte Carlo Methods in Chemistry}, + Editor = {D. M. Ferguson and J. I. Siepmann and D. G. Truhlar}, + Pages = {Chapter 4}, + Publisher = {Wiley}, + Series = {Advances in Chemical Physics Vol. 105}, + Year = {1998}} -% PV local-field for high frequency or momentum @article{Nik-PRB-74, - author = {G. Niklasson}, - journal = {Phys. Rev. B.}, - pages = {3052}, - year = {1974}, - volume = {{10}} -} + Author = {G. Niklasson}, + Journal = {Phys. Rev. B.}, + Pages = {3052}, + Volume = {{10}}, + Year = {1974}} -% @article{NiqFucGon-JCP-03, - author = {Y. M. Niquet and M. Fuchs and X. Gonze}, - journal = {J. Chem. Phys.}, - volume = {118}, - pages = {9504}, - year = {2003} -} + Author = {Y. M. Niquet and M. Fuchs and X. Gonze}, + Journal = {J. Chem. Phys.}, + Pages = {9504}, + Volume = {118}, + Year = {2003}} @article{NiqFucGon-PRL-03, -author = {Y. M. Niquet and M. Fuchs and X. Gonze}, -journal = {Phys. Rev. Lett.}, -volume = {90}, -pages = {219301}, -year = {2003} -} + Author = {Y. M. Niquet and M. Fuchs and X. Gonze}, + Journal = {Phys. Rev. Lett.}, + Pages = {219301}, + Volume = {90}, + Year = {2003}} -% band-gap in RPA @article{NiqGon-PRB-04, - author = {Y. M. Niquet and X. Gonze}, - journal = {Phys. Rev. B}, - volume = {70}, - pages = {245115}, - year = {2004} -} + Author = {Y. M. Niquet and X. Gonze}, + Journal = {Phys. Rev. B}, + Pages = {245115}, + Volume = {70}, + Year = {2004}} - -% NIST webbook @misc{Nis-BOOK-05, - title = {NIST Chemistry WebBook, NIST Standard Reference Database Number 69, June 2005 Release}, - url = {http://webbook.nist.gov/chemistry York} -} + Title = {NIST Chemistry WebBook, NIST Standard Reference Database Number 69, June 2005 Release}, + Url = {http://webbook.nist.gov/chemistry York}, + Bdsk-Url-1 = {http://webbook.nist.gov/chemistry%20York}} -% NIST Webbook @book{NIST-BOOK-05, - title = {NIST Chemistry WebBook, NIST Standard Reference Database Number 69}, - editor = {P. J. Linstrom and W. G. Mallard}, - year = {June 2005}, - publisher = {NIST}, - address = {Gaithersburg} -} + Address = {Gaithersburg}, + Editor = {P. J. Linstrom and W. G. Mallard}, + Publisher = {NIST}, + Title = {NIST Chemistry WebBook, NIST Standard Reference Database Number 69}, + Year = {June 2005}} @misc{NIST-BOOK-15, - author="{NIST Computational Chemistry Comparison and Benchmark Database}", - title="{NIST Standard Reference Database Number 101, Release 17b}", - year={September 2015}, - editor="{Russell D. Johnson III}", - url={http://cccbdb.nist.gov/} -} + Author = {{NIST Computational Chemistry Comparison and Benchmark Database}}, + Editor = {{Russell D. Johnson III}}, + Title = {{NIST Standard Reference Database Number 101, Release 17b}}, + Url = {http://cccbdb.nist.gov/}, + Year = {September 2015}, + Bdsk-Url-1 = {http://cccbdb.nist.gov/}} @article{NogHiyAkiKog-JCP-14, -author = {Y. Noguchi and M. Hiyama and H. Akiyama and N. Koga}, -journal = {J. Chem. Phys.}, -volume = {141}, -pages = {044309}, -year = {2014} -} + Author = {Y. Noguchi and M. Hiyama and H. Akiyama and N. Koga}, + Journal = {J. Chem. Phys.}, + Pages = {044309}, + Volume = {141}, + Year = {2014}} -% size-extensivity and size-consistency @article{NooShaMuk-MP-05, - author = {M. Nooijen and K. R. Shamasundary and D. Mukherjee}, - journal = {Mol. Phys.}, - volume = {103}, - pages = {2277}, - year = {2005} -} + Author = {M. Nooijen and K. R. Shamasundary and D. Mukherjee}, + Journal = {Mol. Phys.}, + Pages = {2277}, + Volume = {103}, + Year = {2005}} -% polarizability and C6 coefficients in TDDFT @article{NorJieSer-JCP-03, - author = {P. Norman and A. Jiemchooroj and Bo E. Sernelius}, - journal = {J. Chem. Phys.}, - volume = {118}, - pages = {9167}, - year = {2003} -} + Author = {P. Norman and A. Jiemchooroj and Bo E. Sernelius}, + Journal = {J. Chem. Phys.}, + Pages = {9167}, + Volume = {118}, + Year = {2003}} -%Uniform electron gas @article{NozPin-PR-58, - author = {P. Nozi\`eres and D. Pines}, - journal = {Phys. Rev.}, - pages = {442}, - year = {1958}, - volume = {111} -} + Author = {P. Nozi\`eres and D. Pines}, + Journal = {Phys. Rev.}, + Pages = {442}, + Volume = {111}, + Year = {1958}} -% polarization propagator review @article{Odd-AQC-78, - author = {Jens Oddershede}, - title = {Polarization Propagator Calculations}, - journal = {Adv. Quantum Chem.}, - volume = {11}, - pages = {275}, - year = {1978} -} + Author = {Jens Oddershede}, + Journal = {Adv. Quantum Chem.}, + Pages = {275}, + Title = {Polarization Propagator Calculations}, + Volume = {11}, + Year = {1978}} -% polarization propagator @article{OddJor-JCP-77, - author = {J. Oddershede and P. J{\o}rgensen}, - journal = {J. Chem. Phys.}, - volume = {66}, - pages = {1541}, - year = {1977} -} + Author = {J. Oddershede and P. J{\o}rgensen}, + Journal = {J. Chem. Phys.}, + Pages = {1541}, + Volume = {66}, + Year = {1977}} -%functional with fxc for dielectric function of silicon @article{OlePalOniDel-PRB-99, - author = {Valerio Olevano and Maurizia Palummo and Giovanni Onida and Rodolfo Del Sole}, - title = {}, - journal = {Phys. Rev. B}, - pages = {14224}, - year = {1999}, - volume = {{60}} -} + Author = {Valerio Olevano and Maurizia Palummo and Giovanni Onida and Rodolfo Del Sole}, + Journal = {Phys. Rev. B}, + Pages = {14224}, + Volume = {{60}}, + Year = {1999}} -@article{OleTouSch-JCP-19, - author = {Valerio Olevano and Julien Toulouse and Peter Schuck}, - title = {A formally exact one-frequency-only Bethe-Salpeter-like equation. Similarities and differences between GW+BSE and self-consistent RPA}, - journal = {J. Chem. Phys.}, - volume = {150}, - pages = {084112}, - year = {2019}, - doi = {10.1063/1.5080330} -} -% vdW coefficients from TDDFT @article{OliBotMar-PCCP-11, - author = {M. J. T. Oliveira and S. Botti and M. A. L. Marques}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {13}, - pages = {15055}, - year = {2011} -} + Author = {M. J. T. Oliveira and S. Botti and M. A. L. Marques}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {15055}, + Volume = {13}, + Year = {2011}} -% spin scaling relation @article{OliPer-PRA-79, -author = {G. L. Oliver and J. P. Perdew}, -journal = {Phys. Rev. A}, -volume = {20}, -pages = {397}, -year = {1979} -} + Author = {G. L. Oliver and J. P. Perdew}, + Journal = {Phys. Rev. A}, + Pages = {397}, + Volume = {20}, + Year = {1979}} -% GW, RPA, BSE, TDDFT @article{OniReiRub-RMP-02, - author = {G. Onida and L. Reining and A. Rubio}, - title = "{Electronic excitations: density-functional versus many-body Green's-function approaches}", - journal = {Rev. Mod. Phys.}, - volume = {74}, - pages = {601}, - year = {2002} -} + Author = {G. Onida and L. Reining and A. Rubio}, + Journal = {Rev. Mod. Phys.}, + Pages = {601}, + Title = {{Electronic excitations: density-functional versus many-body Green's-function approaches}}, + Volume = {74}, + Year = {2002}} -% QMC on uniform electron gas: energy, structure factor, momentum distribution @article{OrtBal-PRB-94, - author = {G. Ortiz and P. Ballone}, - title = {}, - journal = {Phys. Rev. B}, - pages = {1391}, - year = {1994}, - volume = {{50}} -} + Author = {G. Ortiz and P. Ballone}, + Journal = {Phys. Rev. B}, + Pages = {1391}, + Volume = {{50}}, + Year = {1994}} -% Erratum @article{OrtBal-PRB-err-97, - author = {G. Ortiz and P. Ballone}, - title = {}, - journal = {Phys. Rev. B}, - pages = {9970}, - year = {1997}, - volume = {{56}} -} + Author = {G. Ortiz and P. Ballone}, + Journal = {Phys. Rev. B}, + Pages = {9970}, + Volume = {{56}}, + Year = {1997}} -% ortho @misc{Ort-PROG-XX, -author = {P. Reinhardt}, -note = {Different programs to perform ab-initio calculations within highly localized orbitals (Toulouse-Dresden-Paris, 1998--), unpublished} -} -% polarizability and dispersion coefficients in TDDFT + Author = {P. Reinhardt}, + Note = {Different programs to perform ab-initio calculations within highly localized orbitals (Toulouse-Dresden-Paris, 1998--), unpublished}} + @article{OsiGisSniBae-JCP-97, - author = "{V. P. Osinga, S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends}", - journal = {J. Chem. Phys.}, - volume = {106}, - pages = {5091}, - year = {1997} -} + Author = {{V. P. Osinga, S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends}}, + Journal = {J. Chem. Phys.}, + Pages = {5091}, + Volume = {106}, + Year = {1997}} -% self-consistent RPA - @article{OstKar-CPL-71, - author = {N. Ostlund and M. Karplus}, - journal = {Chem. Phys. Lett.}, - volume = {11}, - pages = {450}, - year = {1971} -} +@article{OstKar-CPL-71, + Author = {N. Ostlund and M. Karplus}, + Journal = {Chem. Phys. Lett.}, + Pages = {450}, + Volume = {11}, + Year = {1971}} -% @misc{OthMonMar-ARX-16, - author = "{A. A. Othman, M. de Montigny, and F. Marsiglio}", - title = {The Coulomb potential in quantum mechanics revisited}, -note={\url{http://arxiv.org/abs/1612.06706}} -} + Author = {{A. A. Othman, M. de Montigny, and F. Marsiglio}}, + Note = {\url{http://arxiv.org/abs/1612.06706}}, + Title = {The Coulomb potential in quantum mechanics revisited}} -%Overhauser model @article{Ove-CJP-95, - author = {A. W. Overhauser}, - title = {}, - journal = {Can. J. Phys.}, - pages = {683}, - year = {1995}, - volume = {{73}} -} + Author = {A. W. Overhauser}, + Journal = {Can. J. Phys.}, + Pages = {683}, + Volume = {{73}}, + Year = {1995}} -@ARTICLE{PacBye-JCP-66, - author = "{R. T. Pack and W. Byers-Brown}", - title = "{Cusp conditions for molecular wavefunctions}", - journal = "J. Chem. Phys.", - volume = "45", - pages = "556", - year = "1966" -} +@article{PacBye-JCP-66, + Author = {{R. T. Pack and W. Byers-Brown}}, + Journal = {J. Chem. Phys.}, + Pages = {556}, + Title = {{Cusp conditions for molecular wavefunctions}}, + Volume = {45}, + Year = {1966}} -% range-separated RPA + SOSEX @article{PaiJanHenScuGruKre-JCP-10, - author = {J. Paier and B. G. Janesko and T. M. Henderson and G. E. Scuseria and A. Gr\"uneis and G. Kresse}, - journal = {J. Chem. Phys.}, - volume = {132}, - pages = {094103}, - year = {2010} -} + Author = {J. Paier and B. G. Janesko and T. M. Henderson and G. E. Scuseria and A. Gr\"uneis and G. Kresse}, + Journal = {J. Chem. Phys.}, + Pages = {094103}, + Volume = {132}, + Year = {2010}} -% HSE03 for solids @article{PaiMarHumKreGerAng-JCP-06, - author = {J. Paier and M. Marsman and K. Hummer and G. Kresse and I. C. Gerber and J. G. \'Angy\'an}, - journal = {J. Chem. Phys.}, - volume = {124}, - pages = {154709}, - year = {2006} -} + Author = {J. Paier and M. Marsman and K. Hummer and G. Kresse and I. C. Gerber and J. G. \'Angy\'an}, + Journal = {J. Chem. Phys.}, + Pages = {154709}, + Volume = {124}, + Year = {2006}} @article{PaiMarKre-JCP-07, -author = {Joachim Paier and Martijn Marsman and Georg Kresse}, -collaboration = {}, -title = {Why does the B3LYP hybrid functional fail for metals?}, -publisher = {AIP}, -year = {2007}, -journal = {The Journal of Chemical Physics}, -volume = {127}, -number = {2}, -eid = {024103}, -numpages = {10}, -pages = {024103}, -keywords = {HF calculations; density functional theory; heat of formation; lattice constants; electron gas; electron correlations; elastic moduli}, -url = {http://link.aip.org/link/?JCP/127/024103/1}, -doi = {10.1063/1.2747249} -} - - + Author = {Joachim Paier and Martijn Marsman and Georg Kresse}, + Doi = {10.1063/1.2747249}, + Eid = {024103}, + Journal = {The Journal of Chemical Physics}, + Keywords = {HF calculations; density functional theory; heat of formation; lattice constants; electron gas; electron correlations; elastic moduli}, + Number = {2}, + Numpages = {10}, + Pages = {024103}, + Publisher = {AIP}, + Title = {Why does the B3LYP hybrid functional fail for metals?}, + Url = {http://link.aip.org/link/?JCP/127/024103/1}, + Volume = {127}, + Year = {2007}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/127/024103/1}, + Bdsk-Url-2 = {https://doi.org/10.1063/1.2747249}} @article{PaiRenRinScuGruKreSch-NJP-12, -author = {Joachim Paier and Xinguo Ren and Patrick Rinke and Gustavo E. Scuseria and Andreas Gr\"uneis and Georg Kresse and Matthias Scheffler}, -journal = {New J. Phys.}, -volume = {14}, -pages = {043002}, -year = {2012} -} + Author = {Joachim Paier and Xinguo Ren and Patrick Rinke and Gustavo E. Scuseria and Andreas Gr\"uneis and Georg Kresse and Matthias Scheffler}, + Journal = {New J. Phys.}, + Pages = {043002}, + Volume = {14}, + Year = {2012}} -% HF stability conditions for open-shell @article{PalCiz-JCP-70, - author = {J. Paldus and J. {\v C}i{\v z}ek}, - journal = {J. Chem. Phys.}, - volume = {52}, - pages = {2919}, - year = {1970} -} + Author = {J. Paldus and J. {\v C}i{\v z}ek}, + Journal = {J. Chem. Phys.}, + Pages = {2919}, + Volume = {52}, + Year = {1970}} -% HF stability conditions IV @article{PalCis-JCP-71, - author = {J. Paldus and J. {\v C}i{\v z}ek}, - journal = {J. Chem. Phys.}, - volume = {54}, - pages = {2293}, - year = {1971} -} + Author = {J. Paldus and J. {\v C}i{\v z}ek}, + Journal = {J. Chem. Phys.}, + Pages = {2293}, + Volume = {54}, + Year = {1971}} -% HF stability conditions VI @article{PalCiz-PRA-70, - author = {J. Paldus and J. {\v C}i{\v z}ek}, - journal = {Phys. Rev. A}, - volume = {2}, - pages = {2268}, - year = {1970} -} + Author = {J. Paldus and J. {\v C}i{\v z}ek}, + Journal = {Phys. Rev. A}, + Pages = {2268}, + Volume = {2}, + Year = {1970}} -% spin-adapted CC @article{Pal-JCP-77, - author = {J. Paldus}, - journal = {J. Chem. Phys.}, - volume = {67}, - pages = {303}, - year = {1977} -} + Author = {J. Paldus}, + Journal = {J. Chem. Phys.}, + Pages = {303}, + Volume = {67}, + Year = {1977}} -%functional with fxc @article{PalOniDelCorRei-PRB-99, - author = {Maurizia Palummo and Giovanni Onida and Rodolfo Del Sole and Massimiliano Corradini and Lucia Reining}, - title = {}, - journal = {Phys. Rev. B}, - pages = {11329}, - year = {1999}, - volume = {{60}} -} + Author = {Maurizia Palummo and Giovanni Onida and Rodolfo Del Sole and Massimiliano Corradini and Lucia Reining}, + Journal = {Phys. Rev. B}, + Pages = {11329}, + Volume = {{60}}, + Year = {1999}} @article{PalPavHubSch-EPJB-11, -author = {G. Pal and Y. Pavlyukh and W. H\"ubner and H. C. Schneider}, -journal = {Eur. Phys. J. B.}, -volume = {79}, -pages = {327}, -year = {2011} -} + Author = {G. Pal and Y. Pavlyukh and W. H\"ubner and H. C. Schneider}, + Journal = {Eur. Phys. J. B.}, + Pages = {327}, + Volume = {79}, + Year = {2011}} -% HCN solid @article{Pan-CPL-93, - author = {I. Panas}, - journal = {Chem. Phys. Lett.}, - volume = {201}, - pages = {255}, - year = {1993} -} - + Author = {I. Panas}, + Journal = {Chem. Phys. Lett.}, + Pages = {255}, + Volume = {201}, + Year = {1993}} @article{pan:5642, -author = {Xiao-Yin Pan and Viraht Sahni}, -title = {Quantal density functional theory of the hydrogen molecule}, -publisher = {AIP}, -year = {2004}, -journal = {The Journal of Chemical Physics}, -volume = {120}, -issue = {12}, -page = {5642-5649}, -keywords = {ground states; molecular configurations; density functional theory; Schrodinger equation; ionisation potential; wave functions; eigenvalues and eigenfunctions; electron correlations; hydrogen}, -url = {http://link.aip.org/link/?JCP/120/5642/1} -} - -@article{PaqTou-JCP-18, - author = {Julien Paquier and Julien Toulouse}, - title = {Four-component relativistic range-separated density-functional -theory: Short-range exchange local-density approximation}, - journal = {J. Chem. Phys.}, - volume = {149}, - pages = {174110}, - year = {2018}, - doi = {10.1063/1.5049773} -} -@misc{PaqTou-JJJ-XX-note, - note = {See Supplementary Information for details on the calculation of the sums over spins in Eqs.~(\ref{epsxC}) and (\ref{epsxB}), details on the calculation of the large-$\ct$ expansions in Eqs.~(\ref{epsCsrasymp}) and~(\ref{epsBsrasymp}), and for a Mathematica notebook containing the complete expressions of the large-$\ct$ expansions in Eqs.~(\ref{epsCsrasymp}) and~(\ref{epsBsrasymp}) and of the Pad\'e approximants in Eqs.~(\ref{PadeC}) and~(\ref{PadeB}).} -} + Author = {Xiao-Yin Pan and Viraht Sahni}, + Issue = {12}, + Journal = {The Journal of Chemical Physics}, + Keywords = {ground states; molecular configurations; density functional theory; Schrodinger equation; ionisation potential; wave functions; eigenvalues and eigenfunctions; electron correlations; hydrogen}, + Page = {5642-5649}, + Publisher = {AIP}, + Title = {Quantal density functional theory of the hydrogen molecule}, + Url = {http://link.aip.org/link/?JCP/120/5642/1}, + Volume = {120}, + Year = {2004}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/120/5642/1}} @article{parr:3801, -author = {Robert G. Parr and Robert A. Donnelly and Mel Levy and William E. Palke}, -title = {Electronegativity: The density functional viewpoint}, -publisher = {AIP}, -year = {1978}, -journal = {The Journal of Chemical Physics}, -volume = {68}, -number = {8}, -pages = {3801-3807}, -url = {http://link.aip.org/link/?JCP/68/3801/1} -} + Author = {Robert G. Parr and Robert A. Donnelly and Mel Levy and William E. Palke}, + Journal = {The Journal of Chemical Physics}, + Number = {8}, + Pages = {3801-3807}, + Publisher = {AIP}, + Title = {Electronegativity: The density functional viewpoint}, + Url = {http://link.aip.org/link/?JCP/68/3801/1}, + Volume = {68}, + Year = {1978}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/68/3801/1}} -% DFT @book{ParYan-BOOK-89, - author = {R. G. Parr and W. Yang}, - title = {Density-Functional Theory of Atoms and Molecules}, - year = {1989}, - publisher = {Oxford University Press}, - address = {New York} -} + Address = {New York}, + Author = {R. G. Parr and W. Yang}, + Publisher = {Oxford University Press}, + Title = {Density-Functional Theory of Atoms and Molecules}, + Year = {1989}} @article{PasGidPer-PRA-13, - author = {E. Pastorczak and N. I. Gidopoulos and K. Pernal}, - journal = {Phys. Rev. A}, - volume = {87}, - pages = {062501}, - year = {2013} -} + Author = {E. Pastorczak and N. I. Gidopoulos and K. Pernal}, + Journal = {Phys. Rev. A}, + Pages = {062501}, + Volume = {87}, + Year = {2013}} @article{PatCenJezJezSza-JPCA-07, - author = {Konrad Patkowski and Wojciech Cencek and M. Jeziorska and B. Jeziorski and Krzysztof Szalewicz}, - journal = {J. Phys. Chem. A}, - volume = {111}, - pages = {7611}, - year = {2007} -} + Author = {Konrad Patkowski and Wojciech Cencek and M. Jeziorska and B. Jeziorski and Krzysztof Szalewicz}, + Journal = {J. Phys. Chem. A}, + Pages = {7611}, + Volume = {111}, + Year = {2007}} -% local-field from third moment sum rule @article{PatVas-PRB-72, - author = {K. N. Pathak and P. Vashishta}, - journal = {Phys. Rev. B.}, - pages = {3649}, - year = {1972}, - volume = {{7}} -} + Author = {K. N. Pathak and P. Vashishta}, + Journal = {Phys. Rev. B.}, + Pages = {3649}, + Volume = {{7}}, + Year = {1972}} -% Rumer basis @book{Pauncz-BOOK-79, - author = {R. Pauncz}, - title = {Spin Eigenfunctions}, - publisher = {Plenum Press}, - address = {New York}, - year = {1979} -} + Address = {New York}, + Author = {R. Pauncz}, + Publisher = {Plenum Press}, + Title = {Spin Eigenfunctions}, + Year = {1979}} -@article{PauPilTouEll-JCP-10, -author = {Fran\c{c}oise Pauzat and Julien Pilm\'e and Julien Toulouse and Yves Ellinger}, -title = {About the collapse of the 3.3 µm CH stretching band with ionization in polycyclic aromatic hydrocarbons: Configuration interaction and quantum Monte Carlo studies of the CH fragment}, -journal = {J. Chem. Phys.}, -volume = {133}, -pages = {054301}, -year = {2010} -} - -% short-range LSDA @article{PazMorGorBac-PRB-06, - author = {Simone Paziani and Saverio Moroni and Paola Gori-Giorgi and Giovanni B. Bachelet}, - journal = {Phys. Rev. B}, - volume = {73}, - pages = {155111}, - year = {2006} -} + Author = {Simone Paziani and Saverio Moroni and Paola Gori-Giorgi and Giovanni B. Bachelet}, + Journal = {Phys. Rev. B}, + Pages = {155111}, + Volume = {73}, + Year = {2006}} -%QMC of gas with erf (if ever...) @article{PazMorGorBac-xxx-xx, - author = {S. Paziani and S. Moroni and P. Gori-Giorgi and G. B. Bachelet}, - journal = {in preparation}, - pages = {}, - year = {2005}, - volume = {{}} -} + Author = {S. Paziani and S. Moroni and P. Gori-Giorgi and G. B. Bachelet}, + Journal = {in preparation}, + Volume = {{}}, + Year = {2005}} -% diagnostic for charge-transfer excitations @article{PeaBenHelToz-JCP-08, -author = {M. J. Peach and P. Benfield and T. Helgaker and D. J. Tozer}, -journal = {J. Chem. Phys.}, -volume = {128}, -pages = {044118}, -year = {2008} -} + Author = {M. J. Peach and P. Benfield and T. Helgaker and D. J. Tozer}, + Journal = {J. Chem. Phys.}, + Pages = {044118}, + Volume = {128}, + Year = {2008}} -% tests of CAM-B3LYP @article{PeaCohToz-PCCP-06, - author = {M. J. G. Peach and A. J. Cohen and D. J. Tozer}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {8}, - pages = {4543}, - year = {2006} -} + Author = {M. J. G. Peach and A. J. Cohen and D. J. Tozer}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4543}, + Volume = {8}, + Year = {2006}} -% tests of CAM-B3LYP @article{PeaHelSalKeaLutTozHan-PCCP-06, - author = {M. J. G. Peach and T. Helgaker and P. Salek and T. W. Keal and O. B. Lutn{\ae}s and D. J. Tozer and N. C. Handy}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {8}, - pages = {558}, - year = {2006} -} + Author = {M. J. G. Peach and T. Helgaker and P. Salek and T. W. Keal and O. B. Lutn{\ae}s and D. J. Tozer and N. C. Handy}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {558}, + Volume = {8}, + Year = {2006}} @article{PeaTeaHelToz-JCTC-15, - author = {M. J. G. Peach and A. M. Teale and T. Helgaker and D. J. Tozer}, - journal = {J. Chem. Theory Comput.}, - volume = {11}, - pages = {5262}, - year = {2015} -} + Author = {M. J. G. Peach and A. M. Teale and T. Helgaker and D. J. Tozer}, + Journal = {J. Chem. Theory Comput.}, + Pages = {5262}, + Volume = {11}, + Year = {2015}} -% TDA-CAM-B3LYP @article{PeaToz-JPCA-12, - author = {M. J. G. Peach and D. J. Tozer}, - journal = {J. Phys. Chem. A}, - volume = {116}, - pages = {9783}, - year = {2012} -} + Author = {M. J. G. Peach and D. J. Tozer}, + Journal = {J. Phys. Chem. A}, + Pages = {9783}, + Volume = {116}, + Year = {2012}} -%MCSCF+DFT in Dalton @misc{PedJen-JJJ-XX, - author = {J. K. Pedersen and H. J. A. Jensen}, - title = "{A second order MCSCF-DFT hybrid algorithm}", - note = {(unpublished)} -} + Author = {J. K. Pedersen and H. J. A. Jensen}, + Note = {(unpublished)}, + Title = {{A second order MCSCF-DFT hybrid algorithm}}} -%MCSCF+DFT in Dalton @misc{PedJen-JJJ-XX_fr, - author = {J. K. Pedersen and H. J. A. Jensen}, - note = {non publié} -} + Author = {J. K. Pedersen and H. J. A. Jensen}, + Note = {non publi{\'e}}} -% J. Pedersen's thesis @phdthesis{Ped-THESIS-04, - author = {J. K. Pedersen}, - title = {Description of correlation and relativistic effects in calculations of molecular properties}, - type = "{PhD thesis}", - school = {University of Southern Denmark}, - year = {2004}, - address = {Odense} -} + Address = {Odense}, + Author = {J. K. Pedersen}, + School = {University of Southern Denmark}, + Title = {Description of correlation and relativistic effects in calculations of molecular properties}, + Type = {{PhD thesis}}, + Year = {2004}} @article{PeiNecWar-PRA-03, -author = {K. Peirs and D. Van Neck and M. Waroquier}, -title = {Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms}, -publisher = {APS}, -year = {2003}, -journal = {Physical Review A (Atomic, Molecular, and Optical Physics)}, -volume = {67}, -issue = {1}, -eid = {012505}, -numpages = {12}, -page = {012505}, -keywords = {density functional theory; atomic structure; Green's function methods; ab initio calculations}, -url = {http://link.aps.org/abstract/PRA/v67/e012505} -} + Author = {K. Peirs and D. Van Neck and M. Waroquier}, + Eid = {012505}, + Issue = {1}, + Journal = {Physical Review A (Atomic, Molecular, and Optical Physics)}, + Keywords = {density functional theory; atomic structure; Green's function methods; ab initio calculations}, + Numpages = {12}, + Page = {012505}, + Publisher = {APS}, + Title = {Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms}, + Url = {http://link.aps.org/abstract/PRA/v67/e012505}, + Volume = {67}, + Year = {2003}, + Bdsk-Url-1 = {http://link.aps.org/abstract/PRA/v67/e012505}} -%PBE functional @article{PerBurErn-PRL-96, - author = {J. P. Perdew and K. Burke and M. Ernzerhof}, - title = {Generalized Gradient Approximation Made Simple}, - journal = {Phys. Rev. Lett.}, - pages = {3865}, - year = {1996}, - volume = {77} -} + Author = {J. P. Perdew and K. Burke and M. Ernzerhof}, + Journal = {Phys. Rev. Lett.}, + Pages = {3865}, + Title = {Generalized Gradient Approximation Made Simple}, + Volume = {77}, + Year = {1996}} -%PW91 @article{PerCheVosJacPedSinFio-PRB-92, - author = {J. P. Perdew and J. A. Chevary and S. H. Vosko and K. A. Jackson and M. R. Pederson and D. J. Singh and C. Fiolhais}, - title = {}, - journal = {Phys. Rev. B}, - pages = {6671}, - year = {1992}, - volume = {{46}} -} + Author = {J. P. Perdew and J. A. Chevary and S. H. Vosko and K. A. Jackson and M. R. Pederson and D. J. Singh and C. Fiolhais}, + Journal = {Phys. Rev. B}, + Pages = {6671}, + Volume = {{46}}, + Year = {1992}} -% @book{PerEngDreGroGodNogCasMar-BOOK-03, - author = {}, - title = {A Primer in Density Functional Theory}, - series = {Vol. 620 of Lecture Notes in Physics}, - editor = {C. Fiolhais and F. Nogueira and M. A. L. Marques}, - publisher = {Springer}, - address = {Berlin}, - year = {2003} -} + Address = {Berlin}, + Editor = {C. Fiolhais and F. Nogueira and M. A. L. Marques}, + Publisher = {Springer}, + Series = {Vol. 620 of Lecture Notes in Physics}, + Title = {A Primer in Density Functional Theory}, + Year = {2003}} -% rationale for 25% exact exchange @article{PerErnBur-JCP-96, - author = {J. P. Perdew and M. Ernzerhof and K. Burke}, - journal = {J. Chem. Phys}, - volume = {105}, - pages = {9982}, - year = {1996} -} + Author = {J. P. Perdew and M. Ernzerhof and K. Burke}, + Journal = {J. Chem. Phys}, + Pages = {9982}, + Volume = {105}, + Year = {1996}} -%on-top pair density, magnetism @article{PerErnBurSav-IJQC-97, - author = {J. P. Perdew and M. Ernzerhof and K. Burke and A. Savin}, - title = {}, - journal = {Int. J. Quantum Chem.}, - pages = {197}, - year = {1997}, - volume = {{61}} -} + Author = {J. P. Perdew and M. Ernzerhof and K. Burke and A. Savin}, + Journal = {Int. J. Quantum Chem.}, + Pages = {197}, + Volume = {{61}}, + Year = {1997}} -% TD-DMFT @article{PerGieGriBae-JCP-07, -author = {K. Pernal and K. Giesbertz and O. Gritsenko and E. J. Baerends}, -title = {}, -year = {2007}, -journal = {J. Chem. Phys.}, -volume = {127}, -pages = {214101} -} + Author = {K. Pernal and K. Giesbertz and O. Gritsenko and E. J. Baerends}, + Journal = {J. Chem. Phys.}, + Pages = {214101}, + Volume = {127}, + Year = {2007}} -% TD-DMFT @article{PerGriBae-PRA-07, -author = {K. Pernal and O. Gritsenko and E. J. Baerends}, -journal = {Phys. Rev. A}, -volume = {75}, -pages = {012506}, -year = {2007} -} + Author = {K. Pernal and O. Gritsenko and E. J. Baerends}, + Journal = {Phys. Rev. A}, + Pages = {012506}, + Volume = {75}, + Year = {2007}} -% first RPA+ @article{Per-IJQC-93, - author = {J. P. Perdew}, - journal = {Int. J. Quantum. Chem.: Quantum Chem. Symp.}, - volume = {27}, - pages = {93}, - year = {1993} -} + Author = {J. P. Perdew}, + Journal = {Int. J. Quantum. Chem.: Quantum Chem. Symp.}, + Pages = {93}, + Volume = {27}, + Year = {1993}} -% (exchange and ?) correlation PW91 @incollection{Per-INC-91, - author = {J. P. Perdew}, - title = {}, - booktitle = {Electronic Structure of Solids '91}, - volume = {}, - publisher = {Akademie Verlag}, - address = {berlin}, - editor = {P. Ziesche and H. Eschrig}, - pages = {}, - year = {1991} - } + Address = {berlin}, + Author = {J. P. Perdew}, + Booktitle = {Electronic Structure of Solids '91}, + Editor = {P. Ziesche and H. Eschrig}, + Publisher = {Akademie Verlag}, + Year = {1991}} -% range-separated TD-DMFT @article{Per-JCP-12, -author = {K. Pernal}, -title = "{Excitation energies from range-separated time-dependent density and density matrix functional theory}", -journal = {J. Chem. Phys.}, -volume = {136}, -pages = {184105}, -year = {2012}, -} + Author = {K. Pernal}, + Journal = {J. Chem. Phys.}, + Pages = {184105}, + Title = {{Excitation energies from range-separated time-dependent density and density matrix functional theory}}, + Volume = {136}, + Year = {2012}} -% test of GEA on surface @article{PerLanSah-PRL-77, - author = {J. P. Perdew and D. C. Langreth and V. Sahni}, - journal = {Phys. Rev. Lett.}, - pages = {1030}, - year = {1977}, - volume = {{38}} -} + Author = {J. P. Perdew and D. C. Langreth and V. Sahni}, + Journal = {Phys. Rev. Lett.}, + Pages = {1030}, + Volume = {{38}}, + Year = {1977}} -% derivative discontinuity for gap @article{PerLev-PRL-83, - author = {J. P. Perdew and M. Levy}, - journal = {Phys. Rev. Lett.}, - volume = {51}, - pages = {1884}, - year = {1983} -} + Author = {J. P. Perdew and M. Levy}, + Journal = {Phys. Rev. Lett.}, + Pages = {1884}, + Volume = {51}, + Year = {1983}} -% discussion of LDA in the Z-> infinity limit @article{PerMcMZun-PRA-81, - author = {J. P. Perdew and E. R. McMullen and A. Zunger}, - title = {}, - journal = {Phys. Rev. A}, - pages = {2785}, - year = {1981}, - volume = {{23}} -} + Author = {J. P. Perdew and E. R. McMullen and A. Zunger}, + Journal = {Phys. Rev. A}, + Pages = {2785}, + Volume = {{23}}, + Year = {1981}} -% fractional electron number in DFT @article{PerParLevBal-PRL-82, - author = {J. P. Perdew and R. G. Parr and M. Levy and J. L. Balduz}, - title = {Density-functional theory for fractional particle number: Derivative discontinuity of the energy}, - journal = {Phys. Rev. Lett.}, - volume = {49}, - pages = {1691}, - year = {1982} -} + Author = {J. P. Perdew and R. G. Parr and M. Levy and J. L. Balduz}, + Journal = {Phys. Rev. Lett.}, + Pages = {1691}, + Title = {Density-functional theory for fractional particle number: Derivative discontinuity of the energy}, + Volume = {49}, + Year = {1982}} -% @article{PerPerMorIll-JCC-07, - author = {A. J. P\'erez-Jim\'enez and J. M. P\'erez-Jord\'a and I. De P. R. Moreira and F. Illas}, - journal = {J. Comput. Chem.}, - volume = {28}, - pages = {2559}, - year = {2007} -} + Author = {A. J. P\'erez-Jim\'enez and J. M. P\'erez-Jord\'a and I. De P. R. Moreira and F. Illas}, + Journal = {J. Comput. Chem.}, + Pages = {2559}, + Volume = {28}, + Year = {2007}} -% @article{PerPerSan-JCP-07, - author = {A. J. P\'erez-Jim\'enez and J. M. P\'erez-Jord\'a and J. C. Sancho-Garc\'ia}, - title = {Combining two-body density correlation functionals with multiconfigurational wave functions using natural orbitals and occupation numbers}, - journal = {J. Chem. Phys.}, - volume = {127}, - pages = {104102}, - year = {2007} -} + Author = {A. J. P\'erez-Jim\'enez and J. M. P\'erez-Jord\'a and J. C. Sancho-Garc\'ia}, + Journal = {J. Chem. Phys.}, + Pages = {104102}, + Title = {Combining two-body density correlation functionals with multiconfigurational wave functions using natural orbitals and occupation numbers}, + Volume = {127}, + Year = {2007}} -%DMFT+DFT @article{Per-PRA-10, -author = {Katarzyna Pernal}, -journal = {Phys. Rev. A}, -volume = {81}, -pages = {052511}, -year = {2010} -} + Author = {Katarzyna Pernal}, + Journal = {Phys. Rev. A}, + Pages = {052511}, + Volume = {81}, + Year = {2010}} -% improve LM correlation @article{Per-PRB-86, - author = {J. P. Perdew}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{33}}, - pages = {8822}, - year = {1986}, -} + Author = {J. P. Perdew}, + Journal = {Phys. Rev. B}, + Pages = {8822}, + Volume = {{33}}, + Year = {1986}} -% exchange GEA @article{Per-PRL-85, - author = {J. P. Perdew}, - title = {}, - journal = {Phys. Rev. Lett.}, - volume = {{55}}, - pages = {1665}, - year = {1985}, -} + Author = {J. P. Perdew}, + Journal = {Phys. Rev. Lett.}, + Pages = {1665}, + Volume = {{55}}, + Year = {1985}} -%Alternative interpretation of Spin-DFT @article{PerSavBur-PRA-95, - author = {J. P. Perdew and A. Savin and K. Burke}, - title = "{Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory}", - journal = {Phys. Rev. A}, - pages = {4531}, - year = {1995}, - volume = {51} -} + Author = {J. P. Perdew and A. Savin and K. Burke}, + Journal = {Phys. Rev. A}, + Pages = {4531}, + Title = {{Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory}}, + Volume = {51}, + Year = {1995}} @article{PerSunRuzMezCso-PPCE-16, -author = {J. P. Perdew and J. Sun and A. Ruzsinszky and P. D. Mezei and G. I. Csonka}, -journal = {Period. Polytech. Chem. Eng.}, -volume = {60}, -pages = {2}, -year = {2016} -} + Author = {J. P. Perdew and J. Sun and A. Ruzsinszky and P. D. Mezei and G. I. Csonka}, + Journal = {Period. Polytech. Chem. Eng.}, + Pages = {2}, + Volume = {60}, + Year = {2016}} -%Perdew and Wang, pair correlation function UEG @article{PerWan2-PRB-92, - author = {J. P. Perdew and Y. Wang}, - title = {}, - journal = {Phys. Rev. B}, - pages = {12947}, - year = {1992}, - volume = {{46}} -} + Author = {J. P. Perdew and Y. Wang}, + Journal = {Phys. Rev. B}, + Pages = {12947}, + Volume = {{46}}, + Year = {1992}} -% GEA expansion for the exchange hole @article{PerWan-PRB-86, - author = {J. P. Perdew and Y. Wang}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{33}}, - pages = {8800}, - year = {1986}, -} + Author = {J. P. Perdew and Y. Wang}, + Journal = {Phys. Rev. B}, + Pages = {8800}, + Volume = {{33}}, + Year = {1986}} -% PW parametrization of correlation eenrgy of uniform electron gas @article{PerWan-PRB-92, - author = {J. P. Perdew and Y. Wang}, - title = {}, - journal = {Phys. Rev. B}, - volume = {45}, - pages = {13244}, - year = {1992}, -} + Author = {J. P. Perdew and Y. Wang}, + Journal = {Phys. Rev. B}, + Pages = {13244}, + Volume = {45}, + Year = {1992}} @article{PerZun-PRB-81, - author = {J. P. Perdew and A. Zunger}, - journal = {Phys. Rev. B}, - volume = {23}, - pages = {5048}, - year = {1981} -} + Author = {J. P. Perdew and A. Zunger}, + Journal = {Phys. Rev. B}, + Pages = {5048}, + Volume = {23}, + Year = {1981}} - -%aug-cc-pCVnZ from B to Ne and Al-Ar @article{PetDun-JCP-02, -author = "{K. A. Peterson and T. H. Dunning, Jr}", -journal = {J. Chem. Phys.}, -volume = {117}, -pages = {10548}, -year = {2002} -} + Author = {{K. A. Peterson and T. H. Dunning, Jr}}, + Journal = {J. Chem. Phys.}, + Pages = {10548}, + Volume = {117}, + Year = {2002}} -%exponential extrapolation for correlated methods @article{PetDun-JPC-95, - author = "{K. A. Peterson and T. H. Dunning Jr.}", - journal = {J. Phys. Chem.}, - volume = {99}, - pages = {3898}, - year = {1995} -} + Author = {{K. A. Peterson and T. H. Dunning Jr.}}, + Journal = {J. Phys. Chem.}, + Pages = {3898}, + Volume = {99}, + Year = {1995}} -% TDDFT linear response @article{PetGosGro-PRL-96, - author = {M. Petersilka and U. J. Gossmann and E. K. U. Gross}, - journal = {Phys. Rev. Lett.}, - volume = {76}, - pages = {1212}, - year = {1996} -} + Author = {M. Petersilka and U. J. Gossmann and E. K. U. Gross}, + Journal = {Phys. Rev. Lett.}, + Pages = {1212}, + Volume = {76}, + Year = {1996}} -% TDDFT with spin adaptation @article{PetGro-IJQC-96, - author = {M. Petersilka and E. K. U. Gross}, - journal = {Int. J. Quantum Chem. Symp.}, - volume = {30}, - pages = {1393}, - year = {1996} -} + Author = {M. Petersilka and E. K. U. Gross}, + Journal = {Int. J. Quantum Chem. Symp.}, + Pages = {1393}, + Volume = {30}, + Year = {1996}} -% @article{PetHolChaNigUmr-PRL-12, - author = {F. R. Petruzielo and A. A. Holmes and H. J. Changlani and M. P. Nightingale and C. J. Umrigar}, - title = {Semistochastic Projector Monte Carlo Method}, - journal = {Phys. Rev. Lett.}, - volume = {109}, - pages = {230201}, - year = {2012} -} + Author = {F. R. Petruzielo and A. A. Holmes and H. J. Changlani and M. P. Nightingale and C. J. Umrigar}, + Journal = {Phys. Rev. Lett.}, + Pages = {230201}, + Title = {Semistochastic Projector Monte Carlo Method}, + Volume = {109}, + Year = {2012}} -%exponential extrapolation for correlated methods @article{PetKenDun-JCP-93b, - author = "{K. A. Peterson, R. A. Kendall and T. H. Dunning Jr.}", - journal = {J. Chem. Phys.}, - volume = {99}, - pages = {9790}, - year = {1993} -} - -@article{PetTouUmr-JCP-11, -author = {F. R. Petruzielo and J. Toulouse and C. J. Umrigar}, -title = {Basis set construction for molecular electronic structure theory: Natural orbital and Gauss–Slater basis for smooth pseudopotentials}, -journal = {J. Chem. Phys.}, -volume = {134}, -pages = {064104}, -year = {2011} -} - -@article{PetTouUmr-JCP-12, -author = {F. R. Petruzielo and J. Toulouse and C. J. Umrigar}, -title = "{Approaching chemical accuracy with quantum Monte Carlo}", -journal = {J. Chem. Phys.}, -volume = {136}, -pages = {124116}, -year = {2012} -} + Author = {{K. A. Peterson, R. A. Kendall and T. H. Dunning Jr.}}, + Journal = {J. Chem. Phys.}, + Pages = {9790}, + Volume = {99}, + Year = {1993}} @article{PevHea-JCP-13, -author = {Roberto Peverati and Martin Head-Gordon}, -title = {Orbital optimized double-hybrid density functionals}, -journal = {J. Chem. Phys.}, -volume = {139}, -pages = {024110}, -year = {2013} -} + Author = {Roberto Peverati and Martin Head-Gordon}, + Journal = {J. Chem. Phys.}, + Pages = {024110}, + Title = {Orbital optimized double-hybrid density functionals}, + Volume = {139}, + Year = {2013}} -% M11 @article{PevTru-JPCL-11, - author = {Roberto Peverati and Donald G. Truhlar}, - journal = {J. Phys. Chem. Lett.}, - volume = {2}, - pages = {2810}, - year = {2011} -} + Author = {Roberto Peverati and Donald G. Truhlar}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {2810}, + Volume = {2}, + Year = {2011}} -% M11-L @article{PevTru-JPCL-12, - author = {Roberto Peverati and Donald G. Truhlar}, - journal = {J. Phys. Chem. Lett.}, - volume = {3}, - pages = {117}, - year = {2012} -} + Author = {Roberto Peverati and Donald G. Truhlar}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {117}, + Volume = {3}, + Year = {2012}} -@article {PevTru-PTRSA-14, - author = {Peverati, Roberto and Truhlar, Donald G.}, - title = {Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics}, - volume = {372}, - number = {2011}, - year = {2014}, - doi = {10.1098/rsta.2012.0476}, - publisher = {The Royal Society}, - abstract = {Kohn{\textendash}Sham density functional theory is in principle an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on approximate exchange{\textendash}correlation (xc) functionals. The objective of our work has been to design an xc functional with broad accuracy across as wide an expanse of chemistry and physics as possible, leading{\textemdash}as a long-range goal{\textemdash}to a functional with good accuracy for all problems, i.e. a universal functional. To guide our path towards that goal and to measure our progress, we have developed{\textemdash}building on earlier work of our group{\textemdash}a set of databases of reference data for a variety of energetic and structural properties in chemistry and physics. These databases include energies of molecular processes, such as atomization, complexation, proton addition and ionization; they also include molecular geometries and solid-state lattice constants, chemical reaction barrier heights, and cohesive energies and band gaps of solids. For this paper, we gather many of these databases into four comprehensive databases, two with 384 energetic data for chemistry and solid-state physics and another two with 68 structural data for chemistry and solid-state physics, and we test two wave function methods and 77 density functionals (12 Minnesota meta functionals and 65 others) in a consistent way across this same broad set of data. We especially highlight the Minnesota density functionals, but the results have broader implications in that one may see the successes and failures of many kinds of density functionals when they are all applied to the same data. Therefore, the results provide a status report on the quest for a universal functional.}, - isbn = {1471-2962}, - issn = {1364-503X}, - journal = {Phil. Trans. R. Soc. A}, - pages ={20120476}, - note = {preprint at http://arxiv.org/abs/1212.0944} +@article{PevTru-PTRSA-14, + Abstract = {Kohn{\textendash}Sham density functional theory is in principle an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on approximate exchange{\textendash}correlation (xc) functionals. The objective of our work has been to design an xc functional with broad accuracy across as wide an expanse of chemistry and physics as possible, leading{\textemdash}as a long-range goal{\textemdash}to a functional with good accuracy for all problems, i.e. a universal functional. To guide our path towards that goal and to measure our progress, we have developed{\textemdash}building on earlier work of our group{\textemdash}a set of databases of reference data for a variety of energetic and structural properties in chemistry and physics. These databases include energies of molecular processes, such as atomization, complexation, proton addition and ionization; they also include molecular geometries and solid-state lattice constants, chemical reaction barrier heights, and cohesive energies and band gaps of solids. For this paper, we gather many of these databases into four comprehensive databases, two with 384 energetic data for chemistry and solid-state physics and another two with 68 structural data for chemistry and solid-state physics, and we test two wave function methods and 77 density functionals (12 Minnesota meta functionals and 65 others) in a consistent way across this same broad set of data. We especially highlight the Minnesota density functionals, but the results have broader implications in that one may see the successes and failures of many kinds of density functionals when they are all applied to the same data. Therefore, the results provide a status report on the quest for a universal functional.}, + Author = {Peverati, Roberto and Truhlar, Donald G.}, + Doi = {10.1098/rsta.2012.0476}, + Isbn = {1471-2962}, + Issn = {1364-503X}, + Journal = {Phil. Trans. R. Soc. A}, + Note = {preprint at http://arxiv.org/abs/1212.0944}, + Number = {2011}, + Pages = {20120476}, + Publisher = {The Royal Society}, + Title = {Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics}, + Volume = {372}, + Year = {2014}, + Bdsk-Url-1 = {https://doi.org/10.1098/rsta.2012.0476}} -} @article{PhiKanZgi-JCP-15, - author = {J. J. Phillips and A. A. Kananenka and D. Zgid}, - journal = {J. Chem. Phys.}, - volume = {142}, - pages = {194108}, - year = {2015} -} + Author = {J. J. Phillips and A. A. Kananenka and D. Zgid}, + Journal = {J. Chem. Phys.}, + Pages = {194108}, + Volume = {142}, + Year = {2015}} @article{PicGos-MP-73, -author = {B. T. Pickup and O. Goscinski}, -journal = {Mol. Phys.}, -volume = {26}, -pages = {1013}, -year = {1973} -} + Author = {B. T. Pickup and O. Goscinski}, + Journal = {Mol. Phys.}, + Pages = {1013}, + Volume = {26}, + Year = {1973}} -%Pines Nozieres @book{PinNoz-BOOK-89, - author = {D. Pines and P. Nozi\`eres}, - title = {The Theory of Quantum Liquids}, - year = {1989}, - publisher = {Addison-Wesley Publishing Company}, - address = {} -} + Author = {D. Pines and P. Nozi\`eres}, + Publisher = {Addison-Wesley Publishing Company}, + Title = {The Theory of Quantum Liquids}, + Year = {1989}} -% periodic Hartree-Fock @article{PisDov-IJQC-80, - author = {C. Pisani and R. Dovesi}, - journal = {Int. J. Quantum Chem.}, - volume = {17}, - pages = {501}, - year = {1980} -} + Author = {C. Pisani and R. Dovesi}, + Journal = {Int. J. Quantum Chem.}, + Pages = {501}, + Volume = {17}, + Year = {1980}} -%CRYSCOR LMP2 @article{PisMasCasHalSchUsv-JCC-08, - author = {C. Pisani and L. Maschio and S. Casassa and M. Halo and M. Sch\"utz and D. Usvyat}, - journal = {J. Comput. Chem.}, - volume = {29}, - pages = {2113}, - year = {2008} -} - - - - + Author = {C. Pisani and L. Maschio and S. Casassa and M. Halo and M. Sch\"utz and D. Usvyat}, + Journal = {J. Comput. Chem.}, + Pages = {2113}, + Volume = {29}, + Year = {2008}} @article{pittner:10275, -author = {Jiri Pittner and Petr Nachtigall and Petr Carsky and Jozef Masik and Ivan Hubac}, -title = {Assessment of the single-root multireference Brillouin--Wigner coupled- cluster method: Test calculations on CH[sub 2], SiH[sub 2], and twisted ethylene}, -publisher = {AIP}, -year = {1999}, -journal = {The Journal of Chemical Physics}, -volume = {110}, -number = {21}, -pages = {10275-10282}, -keywords = {organic compounds; silicon compounds; coupled cluster calculations; configuration interactions}, -url = {http://link.aip.org/link/?JCP/110/10275/1} -} + Author = {Jiri Pittner and Petr Nachtigall and Petr Carsky and Jozef Masik and Ivan Hubac}, + Journal = {The Journal of Chemical Physics}, + Keywords = {organic compounds; silicon compounds; coupled cluster calculations; configuration interactions}, + Number = {21}, + Pages = {10275-10282}, + Publisher = {AIP}, + Title = {Assessment of the single-root multireference Brillouin--Wigner coupled- cluster method: Test calculations on CH[sub 2], SiH[sub 2], and twisted ethylene}, + Url = {http://link.aip.org/link/?JCP/110/10275/1}, + Volume = {110}, + Year = {1999}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/110/10275/1}} - - -%Exact calculations with erf @article{PolColLeiStoWerSav-IJQC-03, - author = {R. Pollet and F. Colonna and T. Leininger and H. Stoll and H.-J. Werner and A. Savin}, - title = {Exchange-Correlation Energies and Correlation Holes for Some Two- and Four-Electron Atoms along a Nonlinear Adiabatic Connection in Density Functional Theory}, - journal = {Int. J. Quantum. Chem.}, - pages = {84}, - year = {2003}, - volume = {{91}} -} + Author = {R. Pollet and F. Colonna and T. Leininger and H. Stoll and H.-J. Werner and A. Savin}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {84}, + Title = {Exchange-Correlation Energies and Correlation Holes for Some Two- and Four-Electron Atoms along a Nonlinear Adiabatic Connection in Density Functional Theory}, + Volume = {{91}}, + Year = {2003}} -%Tests of erf @article{PolSavLeiSto-JCP-02, - author = {R. Pollet and A. Savin and T. Leininger and H. Stoll}, - title = {Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules}, - journal = {J. Chem. Phys.}, - pages = {1250}, - year = {2002}, - volume = {{116}} -} + Author = {R. Pollet and A. Savin and T. Leininger and H. Stoll}, + Journal = {J. Chem. Phys.}, + Pages = {1250}, + Title = {Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules}, + Volume = {{116}}, + Year = {2002}} -%Pollet these @phdthesis{Pol-THESIS-01, - author = {R. Pollet}, - title = {D\'eveloppement et applications d'une m\'ethode g\'en\'eralisant la th\'eorie de la fonctionnelle de la densit\'e \`a plusieurs d\'eterminants de Slater}, - type = {Th\`ese de doctorat}, - school = {Universit\'e Paris 6}, - year = {2001}, - address = {} -} + Author = {R. Pollet}, + School = {Universit\'e Paris 6}, + Title = {D\'eveloppement et applications d'une m\'ethode g\'en\'eralisant la th\'eorie de la fonctionnelle de la densit\'e \`a plusieurs d\'eterminants de Slater}, + Type = {Th\`ese de doctorat}, + Year = {2001}} -%Nobel lecture @article{Pop-RMP-99, - author = {J. A. Pople}, - title = "{Nobel Lecture: Quantum chemical models}", - journal = {Rev. Mod. Phys.}, - pages = {1267}, - year = {1999}, - volume = {{71}} -} + Author = {J. A. Pople}, + Journal = {Rev. Mod. Phys.}, + Pages = {1267}, + Title = {{Nobel Lecture: Quantum chemical models}}, + Volume = {{71}}, + Year = {1999}} @article{PorDer-PRA-02, - author = {S. G. Porsev and A. Derevianko}, - journal = {Phys. Rev. A}, - volume = {65}, - pages = {020701(R)}, - year = {2002} - } -% basis sets + Author = {S. G. Porsev and A. Derevianko}, + Journal = {Phys. Rev. A}, + Pages = {020701(R)}, + Volume = {65}, + Year = {2002}} + @article{PraWooPetDunWil-TCA-11, - author = "{B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., and A. K. Wilson}", - journal = {Theor. Chem. Acc.}, - volume = {128}, - pages = {69}, - year = {2011} -} + Author = {{B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., and A. K. Wilson}}, + Journal = {Theor. Chem. Acc.}, + Pages = {69}, + Volume = {128}, + Year = {2011}} -% EFP for Jastrow factor in solids @article{PreBevFah-PRB-02, - author = {David Prendergast and David Bevan and Stephen Fahy}, - title = {}, - journal = {Phys. Rev. B}, - volume = {66}, - pages = {155104}, - year = {2002}, -} + Author = {David Prendergast and David Bevan and Stephen Fahy}, + Journal = {Phys. Rev. B}, + Pages = {155104}, + Volume = {66}, + Year = {2002}} -%Cusp not important in CI @article{PreNolFilFahGre-JCP-01, - author = {D. Prendergast and M. Nolan and C. Filippi and S. Fahy and J. C. Greer}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {1626}, - year = {2001}, - volume = {{115}} -} + Author = {D. Prendergast and M. Nolan and C. Filippi and S. Fahy and J. C. Greer}, + Journal = {J. Chem. Phys.}, + Pages = {1626}, + Volume = {{115}}, + Year = {2001}} -%Numerical Recipes @book{PreTeuVetFla-BOOK-92, - author = {W. Press and S. Teukolsky and W. Vetterling and B. Flannery}, - title = {Numerical Recipes}, - year = {1992}, - publisher = {Cambridge University Press}, - address = {Cambridge} -} + Address = {Cambridge}, + Author = {W. Press and S. Teukolsky and W. Vetterling and B. Flannery}, + Publisher = {Cambridge University Press}, + Title = {Numerical Recipes}, + Year = {1992}} -% Pulay force @article{Pul-MP-69, - author = {P. Pulay}, - title = {}, - journal = {Mol. Phys.}, - volume = {17}, - pages = {197}, - year = {1969}, -} + Author = {P. Pulay}, + Journal = {Mol. Phys.}, + Pages = {197}, + Volume = {17}, + Year = {1969}} -% @article{PurZhaKra-JCP-09, -author = {W. Purwanto and S. Zhang and H. Krakauer}, -journal = {J. Chem. Phys.}, -volume = {130}, -pages = {094107}, -year = {2009}, -} + Author = {W. Purwanto and S. Zhang and H. Krakauer}, + Journal = {J. Chem. Phys.}, + Pages = {094107}, + Volume = {130}, + Year = {2009}} -% QMCMOL @misc{Qmc-PROG-XX, -note={QMCMOL, a quantum Monte Carlo program written by R. Assaraf, F. Colonna, X. Krokidis, P. Reinhardt and coworkers.}, -url={http://www.lct.jussieu.fr/pagesequipe/qmcmol/qmcmol/} -} + Note = {QMCMOL, a quantum Monte Carlo program written by R. Assaraf, F. Colonna, X. Krokidis, P. Reinhardt and coworkers.}, + Url = {http://www.lct.jussieu.fr/pagesequipe/qmcmol/qmcmol/}, + Bdsk-Url-1 = {http://www.lct.jussieu.fr/pagesequipe/qmcmol/qmcmol/}} @misc{Quantumexpressoweb-PROG-XX, -title={QUANTUM ESPRESSO, an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale}, -note= {\url{http://www.quantum-espresso.org}} -} + Note = {\url{http://www.quantum-espresso.org}}, + Title = {QUANTUM ESPRESSO, an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale}} -% @article{RabBaeNeu-PRB-15, - author = {E. Rabani and R. Baer and D. Neuhauser}, - journal = {Phys. Rev. B}, - volume = {91}, - pages = {235302}, - year = {2015} -} - - - - + Author = {E. Rabani and R. Baer and D. Neuhauser}, + Journal = {Phys. Rev. B}, + Pages = {235302}, + Volume = {91}, + Year = {2015}} @article{rabinovitch:1807, -author = {B. S. Rabinovitch and John E. Douglas and F. S. Looney}, -title = {The Thermal Trans-Cis Isomerization of Dideuteroethylene}, -publisher = {AIP}, -year = {1952}, -journal = {The Journal of Chemical Physics}, -volume = {20}, -number = {11}, -pages = {1807-1808}, -url = {http://link.aip.org/link/?JCP/20/1807/2} -} + Author = {B. S. Rabinovitch and John E. Douglas and F. S. Looney}, + Journal = {The Journal of Chemical Physics}, + Number = {11}, + Pages = {1807-1808}, + Publisher = {AIP}, + Title = {The Thermal Trans-Cis Isomerization of Dideuteroethylene}, + Url = {http://link.aip.org/link/?JCP/20/1807/2}, + Volume = {20}, + Year = {1952}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/20/1807/2}} - - -%Raimes @book{Rai-BOOK-72, - author = {S. Raimes}, - title = {Many-electron theory}, - year = {1972}, - publisher = {North-Holland Publishing Company}, - address = {Amsterdam-London} -} + Address = {Amsterdam-London}, + Author = {S. Raimes}, + Publisher = {North-Holland Publishing Company}, + Title = {Many-electron theory}, + Year = {1972}} -%review DFT Rajagopal @article{Raj-ACP-80, - author = {A. K. Rajagopal}, - journal = {Adv. Chem. Phys.}, - pages = {59}, - year = {1980}, - volume = {41} -} + Author = {A. K. Rajagopal}, + Journal = {Adv. Chem. Phys.}, + Pages = {59}, + Volume = {41}, + Year = {1980}} -% @article{RajCal-PRB-73, -author = {A. K. Rajagopal and J. Callaway}, -journal = {Phys. Rev. B}, -volume = {7}, -pages = {1912}, -year = {1973} -} + Author = {A. K. Rajagopal and J. Callaway}, + Journal = {Phys. Rev. B}, + Pages = {1912}, + Volume = {7}, + Year = {1973}} @article{Raj-JPC-78, - author = {A. K. Rajagopal}, - journal = {J. Phys. C}, - volume = {11}, - pages = {L943}, - year = {1978} -} + Author = {A. K. Rajagopal}, + Journal = {J. Phys. C}, + Pages = {L943}, + Volume = {11}, + Year = {1978}} @article{RamLeoNeu-ARPC-16, -author = {Krupa Ramasesha and Stephen R. Leone and Daniel M. Neumark}, -title = {Real-Time Probing of Electron Dynamics Using Attosecond Time-Resolved Spectroscopy}, -journal = {Annu. Rev. Phys. Chem.}, -volume = {67}, -pages = {41}, -year = {2016} -} + Author = {Krupa Ramasesha and Stephen R. Leone and Daniel M. Neumark}, + Journal = {Annu. Rev. Phys. Chem.}, + Pages = {41}, + Title = {Real-Time Probing of Electron Dynamics Using Attosecond Time-Resolved Spectroscopy}, + Volume = {67}, + Year = {2016}} -% Breit Rajagopal @article{RamRaj-PRA-82, - author = {M. V. Ramana and A. K. Rajagopal}, - journal = {Phys. Rev. A}, - pages = {96}, - year = {1982}, -} + Author = {M. V. Ramana and A. K. Rajagopal}, + Journal = {Phys. Rev. A}, + Pages = {96}, + Year = {1982}} -% improved evaluation of density @article{RasChi-JCP-96a, - author = {V. A. Rassolov and D. M. Chipman}, - journal = {J. Chem. Phys.}, - volume = {105}, - pages = {1470}, - year = {1996} -} + Author = {V. A. Rassolov and D. M. Chipman}, + Journal = {J. Chem. Phys.}, + Pages = {1470}, + Volume = {105}, + Year = {1996}} -% improved evaluation of density @article{RasChi-JCP-96b, - author = {V. A. Rassolov and D. M. Chipman}, - journal = {J. Chem. Phys.}, - volume = {105}, - pages = {1479}, - year = {1996} -} + Author = {V. A. Rassolov and D. M. Chipman}, + Journal = {J. Chem. Phys.}, + Pages = {1479}, + Volume = {105}, + Year = {1996}} @article{Rau-JAA-96, -author = {A. R. P. Rau}, -journal = {J. Astrophys. Astr.}, -volume = {17}, -pages = {113}, -year = {1996} -} + Author = {A. R. P. Rau}, + Journal = {J. Astrophys. Astr.}, + Pages = {113}, + Volume = {17}, + Year = {1996}} -% range-separated TDDFT @misc{RebSavTou-JJJ-XX, - author = {E. Rebolini and A. Savin and J. Toulouse}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {}, - note = {unpublished} -} + Author = {E. Rebolini and A. Savin and J. Toulouse}, + Note = {unpublished}} -% @article{RebSavTou-MP-13, -author = {E. Rebolini and A. Savin and J. Toulouse}, -title = {Electronic excitations from a linear-response range-separated hybrid scheme}, -journal = {Mol. Phys.}, -volume = {111}, -pages = {1219}, -year = {2013} -} + Author = {E. Rebolini and A. Savin and J. Toulouse}, + Journal = {Mol. Phys.}, + Pages = {1219}, + Title = {Electronic excitations from a linear-response range-separated hybrid scheme}, + Volume = {111}, + Year = {2013}} @article{RebTeaHelSavTou-MP-18, -author = {E. Rebolini and A. M. Teale and T. Helgaker and A. Savin and J. Toulouse}, -title = {Excitation energies from G\"orling--Levy perturbation theory along the - range-separated adiabatic connection}, -journal = {Mol. Phys.}, -volume = {116}, -pages = {1443-1451}, -year = {2018}, -doi ={doi.org/10.1080/00268976.2017.1422811} -} + Author = {E. Rebolini and A. M. Teale and T. Helgaker and A. Savin and J. Toulouse}, + Doi = {doi.org/10.1080/00268976.2017.1422811}, + Journal = {Mol. Phys.}, + Pages = {1443-1451}, + Title = {Excitation energies from G\"orling--Levy perturbation theory along the range-separated adiabatic connection}, + Volume = {116}, + Year = {2018}, + Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2017.1422811}} -%these @phdthesis{Reb-THESIS-14, - author = {E. Rebolini}, - title = {Range-separated density-functional theory for molecular excitation energies}, - type = "{Th\`ese de doctorat}", - school = {Universit\'e Pierre et Marie Curie}, - year = {2014}, - url = {https://tel.archives-ouvertes.fr/tel-01027522}, - address = {} -} + Author = {E. Rebolini}, + School = {Universit\'e Pierre et Marie Curie}, + Title = {Range-separated density-functional theory for molecular excitation energies}, + Type = {{Th\`ese de doctorat}}, + Url = {https://tel.archives-ouvertes.fr/tel-01027522}, + Year = {2014}, + Bdsk-Url-1 = {https://tel.archives-ouvertes.fr/tel-01027522}} -%these @phdthesis{Reb-THESIS-14_eng, - author = {E. Rebolini}, - title = {Range-separated density-functional theory for molecular excitation energies}, - type = "{PhD thesis}", - school = {Universit\'e Pierre et Marie Curie}, - year = {2014}, - url = {https://tel.archives-ouvertes.fr/tel-01027522}, - address = {} -} + Author = {E. Rebolini}, + School = {Universit\'e Pierre et Marie Curie}, + Title = {Range-separated density-functional theory for molecular excitation energies}, + Type = {{PhD thesis}}, + Url = {https://tel.archives-ouvertes.fr/tel-01027522}, + Year = {2014}, + Bdsk-Url-1 = {https://tel.archives-ouvertes.fr/tel-01027522}} -@article{RebTou-JCP-16, -author = {E. Rebolini and J. Toulouse}, -title = {Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel}, -journal = {J. Chem. Phys.}, -volume = {144}, -pages = {094107}, -year = {2016}, -doi ={http://dx.doi.org/10.1063/1.4943003} -} - -@misc{RebTou-JJJ-XX-note1, - note = {The last two terms of the kernel in Eq. (31) of Ref.~\onlinecite{ZhaSteYan-JCP-13} contain non-antisymmetrized two-electron integrals. However, these terms can also be written with a factor of $1/2$ and antisymmetrized two-electron integrals, leading to our Eq.~(\ref{eq:eff kernel iajb}).} -} -% @incollection{RebTouSav-INC-13, - author = {E. Rebolini and J. Toulouse and A. Savin}, - title = {Electronic excitation energies of molecular systems from the Bethe-Salpeter equation: Example of the H$_2$ molecule}, - booktitle = {Electronic Structure and Reactivity}, - series = {Concepts and Methods in Modern Theoretical Chemistry Vol. 1}, - editor = {S. K. Ghosh and P. K. Chattaraj}, - publisher = {CRC Press}, - pages = {367-390}, - year = {2013}, - note = {preprint at http://arxiv.org/abs/1304.1314} - } + Author = {E. Rebolini and J. Toulouse and A. Savin}, + Booktitle = {Electronic Structure and Reactivity}, + Editor = {S. K. Ghosh and P. K. Chattaraj}, + Note = {preprint at http://arxiv.org/abs/1304.1314}, + Pages = {367-390}, + Publisher = {CRC Press}, + Series = {Concepts and Methods in Modern Theoretical Chemistry Vol. 1}, + Title = {Electronic excitation energies of molecular systems from the Bethe-Salpeter equation: Example of the H$_2$ molecule}, + Year = {2013}} -@misc{RebTouSav-JJJ-XX-note, - note = {With the notations used here, the Hubbard model is obtained for $\Delta\varepsilon = 2 t$ and $J_{11}=J_{22}=J_{12}=J_{12}=K_{12}=U/2$ where $t$ is the hopping parameter and $U$ is the on-site Coulomb interaction.} -} -@article{RebTouTeaHelSav-JCP-14, -author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin}, -title = {Excitation energies along a range-separated adiabatic connection}, -journal = {Journal of Chemical Physics}, -volume = {141}, -pages = {044123}, -year = {2014}, -doi ={http://dx.doi.org/10.1063/1.4890652} -} - -@misc{RebTouTeaHelSav-JJJ-XX-sup, - note = {See supplementary material at http://xxxxxxxx for the fits of the total and excitation energies.} -} @article{RebTouTeaHelSav-MP-15, -author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin}, -title = {Excited states from range-separated density-functional perturbation theory}, -journal = {Mol. Phys.}, -volume = {113}, -pages = {1740}, -year = {2015}, -doi ={http://dx.doi.org/10.1080/00268976.2015.1011248} -} + Author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin}, + Doi = {http://dx.doi.org/10.1080/00268976.2015.1011248}, + Journal = {Mol. Phys.}, + Pages = {1740}, + Title = {Excited states from range-separated density-functional perturbation theory}, + Volume = {113}, + Year = {2015}, + Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2015.1011248}} -@article{RebTouTeaHelSav-PRA-15, -author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin}, -title = {Calculating excitation energies by extrapolation along adiabatic connections}, -journal = {Phys. Rev. A}, -volume = {91}, -pages = {032519}, -year = {2015}, -doi ={http://dx.doi.org/10.1103/PhysRevA.91.032519} -} - -% @article{RefJaiShaNeaKro-PRB-15, -author = {Sivan Refaely-Abramson and Manish Jain and Sahar Sharifzadeh and Jeffrey B. Neaton and Leeor Kronik}, -journal = {Phys. Rev. B}, -volume = {92}, -pages = {081204(R)}, -year = {2015} -} + Author = {Sivan Refaely-Abramson and Manish Jain and Sahar Sharifzadeh and Jeffrey B. Neaton and Leeor Kronik}, + Journal = {Phys. Rev. B}, + Pages = {081204(R)}, + Volume = {92}, + Year = {2015}} @article{RefShaGovAutNeaBaeKro-PRL-12, - author = {S. Refaely-Abramson and Sahar Sharifzadeh and Niranjan Govind and Jochen Autschbach and Jeffrey B. Neaton and Roi Baer and Leeor Kronik}, - journal = {Phys. Rev. Lett.}, - volume = {109}, - pages = {226405}, - year = {2012} -} + Author = {S. Refaely-Abramson and Sahar Sharifzadeh and Niranjan Govind and Jochen Autschbach and Jeffrey B. Neaton and Roi Baer and Leeor Kronik}, + Journal = {Phys. Rev. Lett.}, + Pages = {226405}, + Volume = {109}, + Year = {2012}} -% intracules for excited states for He series @article{RegTha-JPB-84, - author = {P. E. Regier and A. J. Thakkar}, - journal = {J. Phys. B}, - volume = {17}, - pages = {3391}, - year = {1984} -} + Author = {P. E. Regier and A. J. Thakkar}, + Journal = {J. Phys. B}, + Pages = {3391}, + Volume = {17}, + Year = {1984}} -% h rings @article{ReiMal-JCP-98, - author = {P. Reinhardt and J. P. Malrieu}, - journal = {J. Chem. Phys.}, - volume = {109}, - pages = {7632}, - year = {1998} -} + Author = {P. Reinhardt and J. P. Malrieu}, + Journal = {J. Chem. Phys.}, + Pages = {7632}, + Volume = {109}, + Year = {1998}} -% symmetry breaking in h rings @article{ReiMal-JCP-99, - author = {P. Reinhardt and J. P. Malrieu}, - journal = {J. Chem. Phys.}, - volume = {110}, - pages = {775}, - year = {1999} -} + Author = {P. Reinhardt and J. P. Malrieu}, + Journal = {J. Chem. Phys.}, + Pages = {775}, + Volume = {110}, + Year = {1999}} -% @article{ReiMalPovRub-IJQC-97, - author = {P. Reinhardt and J.-P. Malrieu and A. Povill and J. Rubio}, - journal = {Int. J. Quantum Chem.}, - volume = {70}, - pages = {167}, - year = {1997} -} + Author = {P. Reinhardt and J.-P. Malrieu and A. Povill and J. Rubio}, + Journal = {Int. J. Quantum Chem.}, + Pages = {167}, + Volume = {70}, + Year = {1997}} -% TRK sum rule @article{ReiTho-ZP-25, - author = {F. Reiche and W. Thomas}, - title = {}, - journal = {Z. Phys.}, - volume = {34}, - pages = {510}, - year = {1925} -} + Author = {F. Reiche and W. Thomas}, + Journal = {Z. Phys.}, + Pages = {510}, + Volume = {34}, + Year = {1925}} -% Be2, Be3 @misc{ReiTouAngSav-JJJ-XX, - author = {P. Reinhardt and J. Toulouse and J. G. \'Angy\'an and A. Savin}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {}, - note = {unpublished} -} - -% -@incollection{ReiTouAssUmrHog-INC-12, - author = {P. Reinhardt and J. Toulouse and R. Assaraf and C. J. Umrigar and P. E. Hoggan}, - title = {Quantum Monte Carlo Facing the Hartree-Fock Symmetry Dilemma: The Case of Hydrogen Rings}, - booktitle = {Advances in Quantum Monte Carlo}, - series = {ACS Symposium Series Vol. 1094}, - editor = "{S. Tanaka, S. M. Rothstein, and W. A. Lester, Jr.}", - publisher = {American Chemical Society}, - address = {Washington, DC}, - pages = {53-63}, - year = {2012} - } - -@article{ReiTouSav-TCA-18, - author = {Peter Reinhardt and Julien Toulouse and Andreas Savin}, - title = {Range-separated density-functional theory applied to the beryllium dimer and trimer}, - journal = {Theor. Chem. Acc.}, - volume = {137}, - pages = {168}, - year = {2018}, - doi = {10.1007/s00214-018-2370-5} -} + Author = {P. Reinhardt and J. Toulouse and J. G. \'Angy\'an and A. Savin}, + Note = {unpublished}} @article{RenRinBluWieTkaSanReuSch-NJP-12, -author = {Xinguo Ren and Patrick Rinke and Volker Blum and Jurgen -Wieferink and Alexandre Tkatchenko and Andrea Sanfilippo and Karsten Reuter and Matthias Scheffler}, -journal = {New J. Phys.}, -volume = {14}, -pages = {053020}, -year = {2012} -} + Author = {Xinguo Ren and Patrick Rinke and Volker Blum and Jurgen Wieferink and Alexandre Tkatchenko and Andrea Sanfilippo and Karsten Reuter and Matthias Scheffler}, + Journal = {New J. Phys.}, + Pages = {053020}, + Volume = {14}, + Year = {2012}} -# -@ARTICLE{RenRinJoaSch-JMS-12, - author = {Ren, Xinguo and Rinke, Patrick and Joas, Christian and Scheffler, - Matthias}, - title = {Random-phase approximation and its applications in computational - chemistry and materials science}, - journal = {J. Mater. Sci.}, - volume = {47}, - year = {2012}, - pages = {7447}, - affiliation = {Fritz-Haber-Institut der Max-Planck-Gesellschaft, -Faradayweg 4-6, - 14195 Berlin, Germany}, - keyword = {Chemistry and Materials Science}, - optnote = {10.1007/s10853-012-6570-4}, - opturl = {http://dx.doi.org/10.1007/s10853-012-6570-4}, - owner = {gambort}, - publisher = {Springer Netherlands}, - timestamp = {2012.07.06} -} -@Article{RenRinSch-PRB-09, - title = {Exploring the random phase approximation: Application to CO adsorbed on Cu(111)}, - author = {Ren, Xinguo and Rinke, Patrick and Scheffler, Matthias }, - journal = {Phys. Rev. B}, - volume = {80}, - number = {4}, - pages = {045402}, - numpages = {8}, - year = {2009}, - month = {Jul}, - doi = {10.1103/PhysRevB.80.045402}, - publisher = {American Physical Society} -} +@article{RenRinJoaSch-JMS-12, + Affiliation = {Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany}, + Author = {Ren, Xinguo and Rinke, Patrick and Joas, Christian and Scheffler, Matthias}, + Journal = {J. Mater. Sci.}, + Keyword = {Chemistry and Materials Science}, + Optnote = {10.1007/s10853-012-6570-4}, + Opturl = {http://dx.doi.org/10.1007/s10853-012-6570-4}, + Owner = {gambort}, + Pages = {7447}, + Publisher = {Springer Netherlands}, + Timestamp = {2012.07.06}, + Title = {Random-phase approximation and its applications in computational chemistry and materials science}, + Volume = {47}, + Year = {2012}} + +@article{RenRinSch-PRB-09, + Author = {Ren, Xinguo and Rinke, Patrick and Scheffler, Matthias}, + Doi = {10.1103/PhysRevB.80.045402}, + Journal = {Phys. Rev. B}, + Month = {Jul}, + Number = {4}, + Numpages = {8}, + Pages = {045402}, + Publisher = {American Physical Society}, + Title = {Exploring the random phase approximation: Application to CO adsorbed on Cu(111)}, + Volume = {80}, + Year = {2009}, + Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.80.045402}} -% RPA with single excitations @article{RenTkaRinSch-PRL-11, - author = {X. Ren and A. Tkatchenko and P. Rinke and M. Scheffler}, - journal = {Phys. Rev. Lett.}, - volume = {106}, - pages = {153003}, - year = {2011} -} + Author = {X. Ren and A. Tkatchenko and P. Rinke and M. Scheffler}, + Journal = {Phys. Rev. Lett.}, + Pages = {153003}, + Volume = {106}, + Year = {2011}} -% DMC @article{ReyCepAldLes-JCP-82, -author = {P. J. Reynolds and D. M. Ceperley and B. J. Alder and W. A. Lester}, -title = "{Fixed-node quantum Monte Carlo for molecules}", -year = {1982}, -journal = {J. Chem. Phys.}, -volume = {77}, -pages = {5593}, -} + Author = {P. J. Reynolds and D. M. Ceperley and B. J. Alder and W. A. Lester}, + Journal = {J. Chem. Phys.}, + Pages = {5593}, + Title = {{Fixed-node quantum Monte Carlo for molecules}}, + Volume = {77}, + Year = {1982}} -# methylene @article{ReyDupLes-JCP-85, - author = {P. J. Reynolds and M. Dupuis and W. A. Lester}, - journal = {J. Chem. Phys.}, - volume = {82}, - pages = {1983}, - year = {1985} -} + Author = {P. J. Reynolds and M. Dupuis and W. A. Lester}, + Journal = {J. Chem. Phys.}, + Pages = {1983}, + Volume = {82}, + Year = {1985}} @article{ReyOweLes-JCP-87, - author = {P. J. Reynolds and R. K. Owen and W. A. Lester}, - title = "{Is there a zeroth order time‐step error in diffusion quantum Monte Carlo?}", - journal = {J. Chem. Phys.}, - pages = {1905}, - year = {1987}, - volume = {{87}} -} + Author = {P. J. Reynolds and R. K. Owen and W. A. Lester}, + Journal = {J. Chem. Phys.}, + Pages = {1905}, + Title = {{Is there a zeroth order time‐step error in diffusion quantum Monte Carlo?}}, + Volume = {{87}}, + Year = {1987}} -% Gap-shift @article{ReySav-IJQC-98, - author = {J. Rey and A. Savin}, - title = {}, - journal = {Int. J. Quantum. Chem.}, - pages = {581}, - year = {1998}, - volume = {{69}} -} + Author = {J. Rey and A. Savin}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {581}, + Volume = {{69}}, + Year = {1998}} @article{RezDubJurHob-PCCP-15, - author = {J. \v{R}ez\'a\v{c} and M. Dubeck\'y and P. Jure\v{c}ka and P. Hobza}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {17}, - pages = {19268}, - year = {2015} -} + Author = {J. \v{R}ez\'a\v{c} and M. Dubeck\'y and P. Jure\v{c}ka and P. Hobza}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {19268}, + Volume = {17}, + Year = {2015}} @article{RezHob-JCTC-13, - author = {J. \v{R}ez\'a\v{c} and P. Hobza}, - journal = {J. Chem. Theory Comput.}, - volume = {9}, - pages = {2151}, - year = {2013} -} + Author = {J. \v{R}ez\'a\v{c} and P. Hobza}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2151}, + Volume = {9}, + Year = {2013}} @article{RezRilHob-JCTC-11, - author = {J. \v{R}ez\'a\v{c} and K. E. Riley and P. Hobza}, - journal = {J. Chem. Theory Comput.}, - volume = {7}, - pages = {2427}, - year = {2011} -} + Author = {J. \v{R}ez\'a\v{c} and K. E. Riley and P. Hobza}, + Journal = {J. Chem. Theory Comput.}, + Pages = {2427}, + Volume = {7}, + Year = {2011}} @article{RheHea-JPCA-07, - author = {Y. M. Rhee and M. Head-Gordon}, - journal = {J. Phys. Chem. A}, - volume = {111}, - pages = {5314}, - year = {2007} -} + Author = {Y. M. Rhee and M. Head-Gordon}, + Journal = {J. Phys. Chem. A}, + Pages = {5314}, + Volume = {111}, + Year = {2007}} -% local-field factor @article{RicAsh-PRB-94, - author = {C. F. Richardson and N. W. Ashcroft}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{50}}, - pages = {8170}, - year = {1994}, -} + Author = {C. F. Richardson and N. W. Ashcroft}, + Journal = {Phys. Rev. B}, + Pages = {8170}, + Volume = {{50}}, + Year = {1994}} -% CI optimization in QMC @article{RilAnd-MP-03, - author = {K. E. Riley and J. B. Anderson}, - title = {}, - journal = {Mol. Phys.}, - volume = {101}, - pages = {3129}, - year = {2003}, -} + Author = {K. E. Riley and J. B. Anderson}, + Journal = {Mol. Phys.}, + Pages = {3129}, + Volume = {101}, + Year = {2003}} -%BSE with density-matrix perturbation theory @article{RocLuGal-JCP-10, -author = {D. Rocca and D. Lu and G. Galli}, -journal = {J. Chem. Phys.}, -volume = {133}, -pages = {164109}, -year = {2010} -} + Author = {D. Rocca and D. Lu and G. Galli}, + Journal = {J. Chem. Phys.}, + Pages = {164109}, + Volume = {133}, + Year = {2010}} -% Be2 with extended geminal model @article{RoeVes-IJQC-05, - author = {I. R{\o}eggen and L. Veseth}, - journal = {Int. J. Quantum Chem.}, - volume = {101}, - pages = {201}, - year = {2005} -} + Author = {I. R{\o}eggen and L. Veseth}, + Journal = {Int. J. Quantum Chem.}, + Pages = {201}, + Volume = {101}, + Year = {2005}} @article{RohGriBae-CPL-06, - author = {D. Rohr and O. Gritsenko and E. J. Baerends}, - title = {}, - journal = {Chem. Phys. Lett.}, - volume = {432}, - pages = {336}, - year = {2006} -} + Author = {D. Rohr and O. Gritsenko and E. J. Baerends}, + Journal = {Chem. Phys. Lett.}, + Pages = {336}, + Volume = {432}, + Year = {2006}} -% LRC-TDDFT with hybrid functionals @article{RohHer-JCP-08, - author = {M. A. Rohrdanz and J. M. Herbert}, - journal = {J. Chem. Phys.}, - volume = {129}, - pages = {034107}, - year = {2008} -} + Author = {M. A. Rohrdanz and J. M. Herbert}, + Journal = {J. Chem. Phys.}, + Pages = {034107}, + Volume = {129}, + Year = {2008}} -% BSE for molecules @article{Roh-IJQC-00, - author = {M. Rohlfing}, - journal = {Int. J. Quantum. Chem.}, - volume = {80}, - pages = {807}, - year = {2000} -} + Author = {M. Rohlfing}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {807}, + Volume = {80}, + Year = {2000}} -% BSE for atoms, molecules and solids @article{RohLou-PRB-00, - author = {M. Rohlfing and S. G. Louie}, - journal = {Phys. Rev. B}, - volume = {62}, - pages = {4927}, - year = {2000} -} + Author = {M. Rohlfing and S. G. Louie}, + Journal = {Phys. Rev. B}, + Pages = {4927}, + Volume = {62}, + Year = {2000}} - -% BSE for si clusters @article{RohLou-PRL-98, - author = {M. Rohlfing and S. G. Louie}, - journal = {Phys. Rev. Lett.}, - volume = {80}, - pages = {3320}, - year = {1998} -} + Author = {M. Rohlfing and S. G. Louie}, + Journal = {Phys. Rev. Lett.}, + Pages = {3320}, + Volume = {80}, + Year = {1998}} -% TD-LRC-wPBEh @article{RohMarHer-JCP-09, - author = {M. A. Rohrdanz and K. M. Martins and J. M. Herbert}, - journal = {J. Chem. Phys.}, - volume = {130}, - pages = {054112}, - year = {2009} -} + Author = {M. A. Rohrdanz and K. M. Martins and J. M. Herbert}, + Journal = {J. Chem. Phys.}, + Pages = {054112}, + Volume = {130}, + Year = {2009}} -% open-shell DMFT and DMFT+DFT @article{RohPer-JCP-11, -author = {D. R. Rohr and K. Pernal}, -journal = {J. Chem. Phys.}, -volume = {135}, -pages = {074104}, -year = {2011} -} + Author = {D. R. Rohr and K. Pernal}, + Journal = {J. Chem. Phys.}, + Pages = {074104}, + Volume = {135}, + Year = {2011}} -@article{RohTouPer-PRA-10, -author = {D. R. Rohr and J. Toulouse and K. Pernal}, -title = {Combining density-functional theory and density-matrix-functional theory}, -journal = {Phys. Rev. A}, -volume = {82}, -pages = {052502}, -year = {2010} -} - -% GW + vertex corrections @article{RomGuyRei-JCP-09, -author = {P. Romaniello and S. Guyot and L. Reining}, -journal = {J. Chem. Phys.}, -volume = {131}, -pages = {154111}, -year = {2009} -} + Author = {P. Romaniello and S. Guyot and L. Reining}, + Journal = {J. Chem. Phys.}, + Pages = {154111}, + Volume = {131}, + Year = {2009}} -% Bethe-Salpeter and DFT @article{RomSanBerSotMol-JCP-09, -author = {P. Romaniello and D. Sangalli and J. A. Berger and F. Sottile and L. G. Molinari and L. Reining and G. Onida}, -journal = {J. Chem. Phys.}, -volume = {130}, -pages = {044108}, -year = {2009} -} + Author = {P. Romaniello and D. Sangalli and J. A. Berger and F. Sottile and L. G. Molinari and L. Reining and G. Onida}, + Journal = {J. Chem. Phys.}, + Pages = {044108}, + Volume = {130}, + Year = {2009}} -% Bethe-Salpeter and DFT @article{RomSanBerSotMolReiOni-JCP-09, -author = {P. Romaniello and D. Sangalli and J. A. Berger and F. Sottile and L. G. Molinari and L. Reining and G. Onida}, -journal = {J. Chem. Phys.}, -volume = {130}, -pages = {044108}, -year = {2009} -} + Author = {P. Romaniello and D. Sangalli and J. A. Berger and F. Sottile and L. G. Molinari and L. Reining and G. Onida}, + Journal = {J. Chem. Phys.}, + Pages = {044108}, + Volume = {130}, + Year = {2009}} -% CASSCF @article{RooTaySie-CP-80, - author = {B. O. Roos and P. R. Taylor and P. E. M. Siegbahn}, - title = {}, - journal = {Chem. Phys.}, - pages = {157}, - year = {1980}, - volume = {48} -} + Author = {B. O. Roos and P. R. Taylor and P. E. M. Siegbahn}, + Journal = {Chem. Phys.}, + Pages = {157}, + Volume = {48}, + Year = {1980}} -% @article{RooSzuJas-TCA-87, - author = {B. O. Roos and M. Szulkin and M. Jaszunski}, - title = {}, - journal = {Theoret. Chim. Acta}, - pages = {375}, - year = {1987}, - volume = {71} -} + Author = {B. O. Roos and M. Szulkin and M. Jaszunski}, + Journal = {Theoret. Chim. Acta}, + Pages = {375}, + Volume = {71}, + Year = {1987}} @article{RosPauFulSto-PRB-99, -Author = {Krzysztof Ro\'sciszewski and Beate Paulus and Peter Fulde and Hermann Stoll}, -Journal = {Phys. Rev. B}, -Volume = {60}, -Pages = {7905}, -Year = {1999} -} + Author = {Krzysztof Ro\'sciszewski and Beate Paulus and Peter Fulde and Hermann Stoll}, + Journal = {Phys. Rev. B}, + Pages = {7905}, + Volume = {60}, + Year = {1999}} @article{Rot-CJC-13, - author = {S. M. Rothstein}, - title = "{A survey on pure sampling in quantum Monte Carlo methods}", - journal = {Can. J. Chem.}, - volume = {91}, - pages = {505}, - year = {2013} -} + Author = {S. M. Rothstein}, + Journal = {Can. J. Chem.}, + Pages = {505}, + Title = {{A survey on pure sampling in quantum Monte Carlo methods}}, + Volume = {91}, + Year = {2013}} @article{RotVrb-JCP-87, - author = {S. M. Rothstein and J. Vrbik}, - title = "{A Green's function used in diffusion Monte Carlo}", - journal = {J. Chem. Phys.}, - pages = {1902}, - year = {1987}, - volume = {{87}} -} + Author = {S. M. Rothstein and J. Vrbik}, + Journal = {J. Chem. Phys.}, + Pages = {1902}, + Title = {{A Green's function used in diffusion Monte Carlo}}, + Volume = {{87}}, + Year = {1987}} -% EOM @article{Row-RMP-68, - author = {D. J. Rowe}, - title = {}, - journal = {Rev. Mod. Phys.}, - volume = {40}, - pages = {153}, - year = {1968} -} + Author = {D. J. Rowe}, + Journal = {Rev. Mod. Phys.}, + Pages = {153}, + Volume = {40}, + Year = {1968}} -% assessment of CAM-B3LYP for excitations @article{RudSalHelAgr-JCP-05, - author = {E. Rudberg and P. Sa{\l}ek and T. Helgaker and H. {\AA}agren}, - journal = {J. Chem. Phys.}, - volume = {123}, - pages = {184108}, - year = {2005} -} + Author = {E. Rudberg and P. Sa{\l}ek and T. Helgaker and H. {\AA}agren}, + Journal = {J. Chem. Phys.}, + Pages = {184108}, + Volume = {123}, + Year = {2005}} -% Rumer basis @article{Rumer-32, - author = {G. Rumer}, - title = {}, - journal = {Nachr. Ges. Wiss. Goettingen, Math.-Phys. Kl.}, - pages = {337}, - year = {1932} -} + Author = {G. Rumer}, + Journal = {Nachr. Ges. Wiss. Goettingen, Math.-Phys. Kl.}, + Pages = {337}, + Year = {1932}} -% TDDFT @article{RunGro-PRL-84, - author = {E. Runge and E. K. U. Gross}, - journal = {Phys. Rev. Lett.}, - volume = {52}, - pages = {997}, - year = {1984} -} + Author = {E. Runge and E. K. U. Gross}, + Journal = {Phys. Rev. Lett.}, + Pages = {997}, + Volume = {52}, + Year = {1984}} -% RPA @article{RuzPerCso-JCP-11, - author = {A. Ruzsinsky and J. P. Perdew and G. I. Csonka}, - journal = {J. Chem. Phys.}, - volume = {134}, - pages = {114110}, - year = {2011} -} + Author = {A. Ruzsinsky and J. P. Perdew and G. I. Csonka}, + Journal = {J. Chem. Phys.}, + Pages = {114110}, + Volume = {134}, + Year = {2011}} -% RPA @article{RuzPerCso-JCTC-10, - author = {A. Ruzsinszky and J. P. Perdew and G. I. Csonka}, - journal = {J. Chem. Theory Comput.}, - volume = {6}, - pages = {127}, - year = {2010} -} + Author = {A. Ruzsinszky and J. P. Perdew and G. I. Csonka}, + Journal = {J. Chem. Theory Comput.}, + Pages = {127}, + Volume = {6}, + Year = {2010}} @article{RuzPerCsoVydScu-JCP-06, -author = {A. Ruzsinszky and J. P. Perdew and G. I. Csonka and O. A. Vydrov and G. E. Scuseria}, -journal = {J. Chem. Phys.}, -volume = {125}, -pages = {194112}, -year = {2006} -} + Author = {A. Ruzsinszky and J. P. Perdew and G. I. Csonka and O. A. Vydrov and G. E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {194112}, + Volume = {125}, + Year = {2006}} @article{RuzPerCsoVydScu-JCP-07, -author = {A. Ruzsinszky and J. P. Perdew and G. I. Csonka and O. A. Vydrov and G. E. Scuseria}, -journal = {J. Chem. Phys.}, -volume = {126}, -pages = {104102}, -year = {2007} -} + Author = {A. Ruzsinszky and J. P. Perdew and G. I. Csonka and O. A. Vydrov and G. E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {104102}, + Volume = {126}, + Year = {2007}} @article{SadBohCavEsrFabMacRau-JPB-00, - author = {H R Sadeghpour and J L Bohn and M J Cavagnero and B D Esryk and I I Fabrikant and J H Macek and A R P Rau}, - journal = {J. Phys. B,}, - volume = {33}, - pages = {R93}, - year = {2000} -} + Author = {H R Sadeghpour and J L Bohn and M J Cavagnero and B D Esryk and I I Fabrikant and J H Macek and A R P Rau}, + Journal = {J. Phys. B,}, + Pages = {R93}, + Volume = {33}, + Year = {2000}} -% derivative discontinuity @article{SagPer-PRA-08, - author = {E. Sagvolden and J. P. Perdew}, - journal = {Phys. Rev. A}, - volume = {77}, - pages = {012517}, - year = {2008}, -} + Author = {E. Sagvolden and J. P. Perdew}, + Journal = {Phys. Rev. A}, + Pages = {012517}, + Volume = {77}, + Year = {2008}} -% acrolein @article{SahEhaNak-JCP-06, - author = {B. Saha and M. Ehara and H. Nakatsuji}, - journal = {J. Chem. Phys.}, - volume = {125}, - pages = {014316}, - year = {2006} -} + Author = {B. Saha and M. Ehara and H. Nakatsuji}, + Journal = {J. Chem. Phys.}, + Pages = {014316}, + Volume = {125}, + Year = {2006}} -% BSE for molecular crystals @article{SaiTiaCheReb-PRB-08, - author = {N. Sai and M. L. Tiago and J. R. Chelikowsky and F. A. Reboredo}, - journal = {Phys. Rev. B}, - volume = {77}, - pages = {161306}, - year = {2008} -} - - + Author = {N. Sai and M. L. Tiago and J. R. Chelikowsky and F. A. Reboredo}, + Journal = {Phys. Rev. B}, + Pages = {161306}, + Volume = {77}, + Year = {2008}} @article{salvador:5046, -author = {P. Salvador and I. Mayer}, -title = {Energy partitioning for ``fuzzy'' atoms}, -publisher = {AIP}, -year = {2004}, -journal = {The Journal of Chemical Physics}, -volume = {120}, -issue = {11}, -page = {5046-5052}, -keywords = {SCF calculations; molecular electronic states; integration; density functional theory}, -url = {http://link.aip.org/link/?JCP/120/5046/1} -} + Author = {P. Salvador and I. Mayer}, + Issue = {11}, + Journal = {The Journal of Chemical Physics}, + Keywords = {SCF calculations; molecular electronic states; integration; density functional theory}, + Page = {5046-5052}, + Publisher = {AIP}, + Title = {Energy partitioning for ``fuzzy'' atoms}, + Url = {http://link.aip.org/link/?JCP/120/5046/1}, + Volume = {120}, + Year = {2004}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/120/5046/1}} @article{SamHar-JPB-06, - author = {P. Samal and M. K. Harbola}, - journal = {J. Phys. B}, - volume = {39}, - pages = {4065}, - year = {2006} -} + Author = {P. Samal and M. K. Harbola}, + Journal = {J. Phys. B}, + Pages = {4065}, + Volume = {39}, + Year = {2006}} @article{SanAda-PCCP-13, - author = {J. C. Sancho-Garc\'ia and C. Adamo}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {15}, - pages = {14581}, - year = {2013} -} + Author = {J. C. Sancho-Garc\'ia and C. Adamo}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {14581}, + Volume = {15}, + Year = {2013}} @article{SanAraOrtOli-JCP-13, -author = {J. C. Sancho-Garc\'ia and J. Arag\'o and E. Ort\'i and Y. Olivier}, -journal = {J. Chem. Phys.}, -volume = {138}, -pages = {204304}, -year = {2013} -} + Author = {J. C. Sancho-Garc\'ia and J. Arag\'o and E. Ort\'i and Y. Olivier}, + Journal = {J. Chem. Phys.}, + Pages = {204304}, + Volume = {138}, + Year = {2013}} -@article{SanCivUsvTouShaMas-JCP-15, -author = {G. Sansone and B. Civalleri and D. Usvyat and J. Toulouse and K. Sharkas and L. Maschio}, -title = {Range-separated double-hybrid density-functional theory applied to periodic systems}, -journal = {J. Chem. Phys.}, -volume= {143}, -pages= {102811}, -year = {2015}, -doi = {http://dx.doi.org/10.1063/1.4922996} -} - -% @article{SanPer-JCP-09, - author = {J. C. Sancho-Garc\'ia and A. J. P\'erez-Jim\'enez}, - journal = {J. Chem. Phys.}, - volume = {131}, - pages = {084108}, - year = {2009} -} + Author = {J. C. Sancho-Garc\'ia and A. J. P\'erez-Jim\'enez}, + Journal = {J. Chem. Phys.}, + Pages = {084108}, + Volume = {131}, + Year = {2009}} -% @article{SanPerMos-CPL-00, - author = {J. C. Sancho-Garc\'ia and A. J. P\'erez-Jim\'enez and F. Moscard\'o}, - title = {}, - journal = {Chem. Phys. Lett.}, - pages = {245}, - year = {2000}, - volume = {{317}} -} + Author = {J. C. Sancho-Garc\'ia and A. J. P\'erez-Jim\'enez and F. Moscard\'o}, + Journal = {Chem. Phys. Lett.}, + Pages = {245}, + Volume = {{317}}, + Year = {2000}} @article{SanPerSavBreAda-JPCA-16, - author = {J. C. Sancho-Garc\'ia and A. J. P\'erez-Jim\'enez and M. Savarese and E. Br\'emond and C. Adamo}, - journal = {J. Phys. Chem. A}, - volume = {120}, - pages = {1756}, - year = {2016} -} + Author = {J. C. Sancho-Garc\'ia and A. J. P\'erez-Jim\'enez and M. Savarese and E. Br\'emond and C. Adamo}, + Journal = {J. Phys. Chem. A}, + Pages = {1756}, + Volume = {120}, + Year = {2016}} -% RPA as ring CCD @article{San-PL-65, - author = {E. A. Sanderson}, - journal = {Phys. Lett.}, - volume = {19}, - pages = {141}, - year = {1965} -} + Author = {E. A. Sanderson}, + Journal = {Phys. Lett.}, + Pages = {141}, + Volume = {19}, + Year = {1965}} -% double excitations in Bethe-Salpeter @article{SanRomOniMar-JCP-11, -author = {D. Sangalli and P. Romaniello and G. Onida and A. Marini}, -title = "{Double excitations in correlated systems: A many-body approach}", -journal = {J. Chem. Phys.}, -volume = {134}, -pages = {034115}, -year = {2011} -} + Author = {D. Sangalli and P. Romaniello and G. Onida and A. Marini}, + Journal = {J. Chem. Phys.}, + Pages = {034115}, + Title = {{Double excitations in correlated systems: A many-body approach}}, + Volume = {134}, + Year = {2011}} -% topology of Laplacian of intracule and extracule for atoms @article{SarDomAguUga-JCP-92, -author = {C. Sarasola and L. Dominguez and M. Aguado and J. M. Ugalde}, -journal = {J. Chem. Phys.}, -volume = {96}, -pages = {6778}, -year = {1992}, -} + Author = {C. 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B}, - volume = {23}, - pages = {1095}, - year = {1990} -} + Author = {C. Sarasola and J. M. Ugalde and R. J. Boyd}, + Journal = {J. Phys. B}, + Pages = {1095}, + Volume = {23}, + Year = {1990}} -% @article{SatNak-JCP-09, - author = {T. Sato and H. Nakai}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {224104}, - year = {2009}, - volume = {131} -} -% + Author = {T. Sato and H. Nakai}, + Journal = {J. Chem. Phys.}, + Pages = {224104}, + Volume = {131}, + Year = {2009}} + @article{SatNak-JCP-10, - author = {T. Sato and H. Nakai}, - title = "{Local response dispersion method. II. Generalized multicenter interactions}", - journal = {J. Chem. Phys.}, - pages = {194101}, - year = {2010}, - volume = {133} -} + Author = {T. Sato and H. Nakai}, + Journal = {J. Chem. Phys.}, + Pages = {194101}, + Title = {{Local response dispersion method. II. Generalized multicenter interactions}}, + Volume = {133}, + Year = {2010}} + @article{SauHel-JCC-02, -author = {T. Saue and T. Helgaker}, -journal = {J. Comput. Chem.}, -volume = {23}, -pages = {814}, -year = {2002} -} + Author = {T. Saue and T. Helgaker}, + Journal = {J. Comput. Chem.}, + Pages = {814}, + Volume = {23}, + Year = {2002}} + @incollection{Sau-INC-02, -booktitle={Relativistic Electronic Structure Theory}, -editor={Peter Schwerdtfeger}, -title={Post Dirac-Hartree-Fock methods -- properties}, -publisher={Elsevier}, -author={Trond Saue}, -pages={332-400}, -year={2002}, -doi={10.1016/S1380-7323(02)80033-4} -} -% + Author = {Trond Saue}, + Booktitle = {Relativistic Electronic Structure Theory}, + Doi = {10.1016/S1380-7323(02)80033-4}, + Editor = {Peter Schwerdtfeger}, + Pages = {332-400}, + Publisher = {Elsevier}, + Title = {Post Dirac-Hartree-Fock methods -- properties}, + Year = {2002}, + Bdsk-Url-1 = {https://doi.org/10.1016/S1380-7323(02)80033-4}} + @incollection{SauVis-INC-03, - author = {T. Saue and L. Visscher}, - title = {Four-component electronic structure methods for molecules}, - booktitle = {Theoretical Chemistry and Physics ofHeavy and Superheavy Elements}, - editor = {S. Wilson and U. Kaldor}, - publisher = {Kluwer}, - address = {Dordrecht}, - pages = {211-267}, - year = {2003} - } + Address = {Dordrecht}, + Author = {T. Saue and L. Visscher}, + Booktitle = {Theoretical Chemistry and Physics ofHeavy and Superheavy Elements}, + Editor = {S. Wilson and U. Kaldor}, + Pages = {211-267}, + Publisher = {Kluwer}, + Title = {Four-component electronic structure methods for molecules}, + Year = {2003}} -%Accurate calculations of response function with lambda @article{SavColAll-JCP-01, - author = {A. Savin and F. Colonna and M. Allavena}, - journal = {J. Chem. Phys.}, - volume = {115}, - pages = {6827}, - year = {2001} -} + Author = {A. Savin and F. Colonna and M. Allavena}, + Journal = {J. Chem. Phys.}, + Pages = {6827}, + Volume = {115}, + Year = {2001}} -%Atomic LDA @article{SavCol-JMS-00a, - author = {A. Savin and F. Colonna}, - title = {}, - journal = {J. Mol. Struct. (Theochem)}, - pages = {501}, - year = {2000}, - volume = {{39}} -} + Author = {A. Savin and F. Colonna}, + Journal = {J. Mol. Struct. (Theochem)}, + Pages = {501}, + Volume = {{39}}, + Year = {2000}} -%Review @article{SavColPol-IJQC-03, - author = {A. Savin and F. Colonna and R. Pollet}, - title = {Adiabatic Connection Approach to Density Functional Theory of Electronic Systems}, - journal = {Int. J. Quantum. Chem.}, - pages = {166}, - year = {2003}, - volume = {{93}} -} + Author = {A. Savin and F. Colonna and R. Pollet}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {166}, + Title = {Adiabatic Connection Approach to Density Functional Theory of Electronic Systems}, + Volume = {{93}}, + Year = {2003}} -%Accurate calculations along linear adiabatic connection @incollection{SavColTeu-INC-98, - author = {A. Savin and F. Colonna and J.-M. Teuler}, - title = {Adiabatic Coupling in the Helium and the Beryllium Series}, - booktitle = {Electronic Density Functional Theory: Recent Progress and New Directions}, - publisher = {Plenum Press}, - address = {New York}, - editor = {J. F. Dobson and G. Vignale and M. P. Das}, - pages = {69}, - year = {1998} - } + Address = {New York}, + Author = {A. Savin and F. Colonna and J.-M. Teuler}, + Booktitle = {Electronic Density Functional Theory: Recent Progress and New Directions}, + Editor = {J. F. Dobson and G. Vignale and M. P. Das}, + Pages = {69}, + Publisher = {Plenum Press}, + Title = {Adiabatic Coupling in the Helium and the Beryllium Series}, + Year = {1998}} -# @article{Sav-CP-09, -author = {A. Savin}, -journal = {Chem. Phys.}, -volume = {356}, -pages = {91}, -year = {2009} -} + Author = {A. Savin}, + Journal = {Chem. Phys.}, + Pages = {91}, + Volume = {356}, + Year = {2009}} -%Yakawa interaction @article{SavFla-IJQC-95, - author = {A. Savin and H.-J. Flad}, - title = {}, - journal = {Int. J. Quantum. Chem.}, - pages = {327}, - year = {1995}, - volume = {{56}} -} + Author = {A. Savin and H.-J. Flad}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {327}, + Volume = {{56}}, + Year = {1995}} -% CI+DF by cut-off based on occupation numbers @article{Sav-IJQC-88, - author = {A. Savin}, - title = {}, - journal = {Int. J. Quantum. Chem.}, - pages = {59}, - year = {1988}, - volume = {{22}} -} + Author = {A. Savin}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {59}, + Volume = {{22}}, + Year = {1988}} -%Review CI+DF, cut-off based on occupation numbers @incollection{Sav-INC-91, - author = {A. Savin}, - title = {Correlation contributions from density functionals}, - booktitle = {Density functional methods in chemistry}, - publisher = {Springer-Verlag}, - address = {New York}, - editor = {J.K. Labanowski and J.W. Andzelm}, - pages = {213}, - year = {1991} - } + Address = {New York}, + Author = {A. Savin}, + Booktitle = {Density functional methods in chemistry}, + Editor = {J.K. Labanowski and J.W. Andzelm}, + Pages = {213}, + Publisher = {Springer-Verlag}, + Title = {Correlation contributions from density functionals}, + Year = {1991}} -%Beyond the KS determinant, Yukawa potential @incollection{Sav-INC-96a, - author = {A. Savin}, - title = {Beyond the Kohn-Sham Determinant}, - booktitle = {Recent Advances in Density Functional Theory}, - publisher = {World Scientific}, - address = {}, - editor = {D. P. Chong}, - pages = {129-148}, - year = {1996} - } + Author = {A. Savin}, + Booktitle = {Recent Advances in Density Functional Theory}, + Editor = {D. P. Chong}, + Pages = {129-148}, + Publisher = {World Scientific}, + Title = {Beyond the Kohn-Sham Determinant}, + Year = {1996}} -%On degeneracy, Erf @incollection{Sav-INC-96, - author = {A. Savin}, - title = {On Degeneracy, Near Degeneracy and Density Functional Theory}, - booktitle = {Recent Developments of Modern Density Functional Theory}, - publisher = {Elsevier}, - address = {Amsterdam}, - editor = {J. M. Seminario}, - pages = {327-357}, - year = {1996} - } + Address = {Amsterdam}, + Author = {A. Savin}, + Booktitle = {Recent Developments of Modern Density Functional Theory}, + Editor = {J. M. Seminario}, + Pages = {327-357}, + Publisher = {Elsevier}, + Title = {On Degeneracy, Near Degeneracy and Density Functional Theory}, + Year = {1996}} @article{Sav-JCP-11, -author = {A. Savin}, -journal = {J. Chem. Phys.}, -volume = {134}, -pages = {214108}, -year = {2011} -} + Author = {A. Savin}, + Journal = {J. Chem. Phys.}, + Pages = {214108}, + Volume = {134}, + Year = {2011}} @article{Sav-JCP-14, -author = {A. Savin}, -journal = {J. Chem. Phys.}, -volume = {140}, -pages = {18A509}, -year = {2014} -} + Author = {A. Savin}, + Journal = {J. Chem. Phys.}, + Pages = {18A509}, + Volume = {140}, + Year = {2014}} -% CI+DF by cut-off based on occupation numbers, applications @article{Sav-JCP-89, - author = {A. Savin}, - title = {}, - journal = {J. chim. phys.}, - pages = {757}, - year = {1989}, - volume = {{86}} -} + Author = {A. Savin}, + Journal = {J. chim. phys.}, + Pages = {757}, + Volume = {{86}}, + Year = {1989}} @article{Sav-JCTC-09, - author = {A. Savin}, - title = {}, - journal = {J. Chem. Theory Comput.}, - volume = {5}, - pages = {822}, - year = {2009} -} + Author = {A. Savin}, + Journal = {J. Chem. Theory Comput.}, + Pages = {822}, + Volume = {5}, + Year = {2009}} -% @incollection{SavStoPre-INC-84, - author = {A. Savin}, - title = {}, - booktitle = {Local Density Approximations in Quantum Chemistry and Solid State Physics}, - publisher = {Plenum}, - address = {New York}, - editor = {J. P. Dahl and J. Avery}, - pages = {263}, - year = {1984} - } + Address = {New York}, + Author = {A. Savin}, + Booktitle = {Local Density Approximations in Quantum Chemistry and Solid State Physics}, + Editor = {J. P. Dahl and J. Avery}, + Pages = {263}, + Publisher = {Plenum}, + Year = {1984}} -%comment on effects of self consistency on Ec @article{SavStoPre-TCA-86, - author = {A. Savin and H. Stoll and H. Preuss}, - title = {}, - journal = {Theor. Chim. Acta}, - pages = {407}, - year = {1986}, - volume = {{70}} -} + Author = {A. Savin and H. Stoll and H. Preuss}, + Journal = {Theor. Chim. Acta}, + Pages = {407}, + Volume = {{70}}, + Year = {1986}} @misc{Sce-ARX-09, - author = {A. Scemama}, - note = {\url{http://arxiv.org/abs/0909.5012v1}} -} + Author = {A. Scemama}, + Note = {\url{http://arxiv.org/abs/0909.5012v1}}} @article{SceBenJacCafLoo-JCP-18, -author = {A. Scemama and A. Benali and D. Jacquemin and M. Caffarel and P.-F. Loos}, -title = {Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes}, -journal = {J. Chem. Phys.}, -volume = {149}, -pages = {034108}, -year = {2018} -} + Author = {A. Scemama and A. Benali and D. Jacquemin and M. Caffarel and P.-F. Loos}, + Journal = {J. Chem. Phys.}, + Pages = {034108}, + Title = {Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes}, + Volume = {149}, + Year = {2018}} - -% perturbative EFP @misc{SceFil-ARX-XX, - author = {A. Scemama and C. Filippi}, - url = {http://arxiv.org/abs/cond-mat/0511278} -} + Author = {A. Scemama and C. Filippi}, + Url = {http://arxiv.org/abs/cond-mat/0511278}, + Bdsk-Url-1 = {http://arxiv.org/abs/cond-mat/0511278}} -% perturbative EFP @article{SceFil-PRB-06, - author = {A. Scemama and C. Filippi}, - title = {}, - journal = {Phys. Rev. B}, - volume = {73}, - pages = {241101}, - year = {2006}, -} + Author = {A. Scemama and C. Filippi}, + Journal = {Phys. Rev. B}, + Pages = {241101}, + Volume = {73}, + Year = {2006}} -% perturbation theory in delta @article{Sch-AP-59, - author = {C. 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Chem.}, - pages = {233}, - year = {1998}, - volume = {49} -} + Author = {M. W. Schmidt and M. S. Gordon}, + Journal = {Annu. Rev. Phys. Chem.}, + Pages = {233}, + Title = {{The construction and interpretation of MCSCF wavefunctions}}, + Volume = {49}, + Year = {1998}} -% @article{SchGriBae-JCP-99, - author = {P.R.T. Schipper and O.V. Gritsenko and E.J. Baerends}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {4056}, - year = {1999}, - volume = {{111}} -} + Author = {P.R.T. Schipper and O.V. Gritsenko and E.J. Baerends}, + Journal = {J. Chem. Phys.}, + Pages = {4056}, + Volume = {{111}}, + Year = {1999}} -% ensemble DFT @article{SchGriBae-TCA-98, - author = {P. R. T. Schipper and O. V. Gritsenko and E. J. Baerends}, - journal = {Theor. Chem. Acc.}, - volume = {99}, - pages = {329}, - year = {1998} -} + Author = {P. R. T. Schipper and O. V. Gritsenko and E. J. Baerends}, + Journal = {Theor. Chem. Acc.}, + Pages = {329}, + Volume = {99}, + Year = {1998}} @article{SchGriGisBae-JCP-00, - author = "{P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends}", - journal = {J. Chem. Phys.}, - volume = {112}, - pages = {1344}, - year = {2000} -} + Author = {{P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends}}, + Journal = {J. Chem. Phys.}, + Pages = {1344}, + Volume = {112}, + Year = {2000}} -% New Hybrid DFT @article{SchGri-PCCP-06, - author = {T. Schwabe and S. Grimme}, - title = {Towards chemical accuracy for thermodynamics of large molecules:new hybrid density functionals including non-local correlation effects}, - journal = {Phys. Chem. Chem. Phys.}, - pages = {4398}, - year = {2006}, - volume = {8} -} + Author = {T. Schwabe and S. Grimme}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {4398}, + Title = {Towards chemical accuracy for thermodynamics of large molecules:new hybrid density functionals including non-local correlation effects}, + Volume = {8}, + Year = {2006}} -% New Hybrid DFT @article{SchGri-PCCP-07, - author = {T. Schwabe and S. Grimme}, - journal = {Phys. Chem. Chem. Phys.}, - pages = {3397}, - year = {2007}, - volume = {9} -} + Author = {T. Schwabe and S. Grimme}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {3397}, + Volume = {9}, + Year = {2007}} -% LMP2 @article{SchHetWer-JCP-99, -author = {M. Sch\"utz and G. Hetzer and H.-J. Werner}, -year = {1999}, -journal = {J. Chem. Phys.}, -volume = {111}, -pages = {5691} -} + Author = {M. Sch\"utz and G. Hetzer and H.-J. Werner}, + Journal = {J. Chem. Phys.}, + Pages = {5691}, + Volume = {111}, + Year = {1999}} @incollection{Sch-INC-63, -author={C. Schwartz}, -booktitle={Methods in Computational Physics, Vol. 2}, -editor={B. Alder and S. Fernbach and M. Rotenberg}, -publisher={Academic Press}, -address={New York and London}, -pages={241-266}, -year={1963} -} + Address = {New York and London}, + Author = {C. Schwartz}, + Booktitle = {Methods in Computational Physics, Vol. 2}, + Editor = {B. Alder and S. Fernbach and M. Rotenberg}, + Pages = {241-266}, + Publisher = {Academic Press}, + Year = {1963}} + @incollection{Sch-INC-87, -author={K. E. Schmidt}, -title="{Variational and Green's function Monte Carlo calculations of few-body systems}", -booktitle={Models and Methods in Few-Body Physics, Lecture Notes in Physics Vol. 273}, -editor={L. S. Ferreira and A. C. Fonseca and L. Streit}, -publisher={Springer}, -address={Berlin Heidelberg}, -pages={363-407}, -year={1987} -} + Address = {Berlin Heidelberg}, + Author = {K. E. Schmidt}, + Booktitle = {Models and Methods in Few-Body Physics, Lecture Notes in Physics Vol. 273}, + Editor = {L. S. Ferreira and A. C. Fonseca and L. Streit}, + Pages = {363-407}, + Publisher = {Springer}, + Title = {{Variational and Green's function Monte Carlo calculations of few-body systems}}, + Year = {1987}} + @article{SchKoc-PRA-00, - author = {R. Schnabel and M. Kock}, - journal = {Phys. Rev. A}, - volume = {61}, - pages = {062506}, - year = {2000} -} + Author = {R. Schnabel and M. Kock}, + Journal = {Phys. Rev. A}, + Pages = {062506}, + Volume = {61}, + Year = {2000}} -% basis convergence @article{Sch-PR-62, - author = {C. Schwartz}, - journal = {Phys. Rev.}, - volume = {126}, - pages = {1015}, - year = {1962} -} + Author = {C. Schwartz}, + Journal = {Phys. Rev.}, + Pages = {1015}, + Volume = {126}, + Year = {1962}} -% ADC propagator method @article{Sch-PRA-82, -author = {J. Schirmer}, -journal = {Phys. Rev. A}, -volume = {26}, -pages = {2395}, -year = {1982} -} + Author = {J. Schirmer}, + Journal = {Phys. Rev. A}, + Pages = {2395}, + Volume = {26}, + Year = {1982}} -% G0W0 is not particle-conserving @article{Sch-PRB-97, - author = {Arno Schindlmayr}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{56}}, - pages = {3528}, - year = {1997}, -} + Author = {Arno Schindlmayr}, + Journal = {Phys. Rev. B}, + Pages = {3528}, + Volume = {{56}}, + Year = {1997}} -# methylene @article{Sch-SCI-86, - author = {H. F. Schaefer}, - journal = {Science}, - volume = {231}, - pages = {1100}, - year = {1986} -} + Author = {H. F. Schaefer}, + Journal = {Science}, + Pages = {1100}, + Volume = {231}, + Year = {1986}} -% @article{SchZhaTru-JPCA-05, - author = {N. E. Schultz and Y. Zhao and D. G. Truhlar}, - journal = {J. Phys. Chem. A}, - volume = {109}, - pages = {11127}, - year = {2005} -} + Author = {N. E. Schultz and Y. Zhao and D. G. Truhlar}, + Journal = {J. Phys. Chem. A}, + Pages = {11127}, + Volume = {109}, + Year = {2005}} @article{ScuAya-JCP-99, -author = {G. E. Scuseria and P. Y. Ayala}, -title = "{Linear scaling coupled cluster and perturbation theories in the atomic orbital basis}", -journal = {J. Chem. Phys.}, -volume = {111}, -pages = {8330}, -year = {1999} -} + Author = {G. E. Scuseria and P. Y. Ayala}, + Journal = {J. Chem. Phys.}, + Pages = {8330}, + Title = {{Linear scaling coupled cluster and perturbation theories in the atomic orbital basis}}, + Volume = {111}, + Year = {1999}} -% RPA as ring-CCD @article{ScuHenSor-JCP-08, - author = {G. E. Scuseria and T. M. Henderson and D. C. Sorensen}, - journal = {J. Chem. Phys.}, - volume = {129}, - pages = {231101}, - year = {2008} -} + Author = {G. E. Scuseria and T. M. Henderson and D. C. Sorensen}, + Journal = {J. Chem. Phys.}, + Pages = {231101}, + Volume = {129}, + Year = {2008}} @article{SeiGorSav-PRA-07, -author = {M. Seidl and P. Gori-Giorgi and A. Savin}, -journal = {Phys. Rev. A}, -volume = {75}, -pages = {042511}, -year = {2007} -} + Author = {M. Seidl and P. Gori-Giorgi and A. Savin}, + Journal = {Phys. Rev. A}, + Pages = {042511}, + Volume = {75}, + Year = {2007}} -% ExSr(HF)+ExLr(LDA) for band-gap @article{SeiGorVogMajLev-PRB-96, - author = {A. Seidl and A. G\"orling and P. Vogl and J. A. Majewski and M. Levy}, - title = {}, - journal = {Phys. Rev. B}, - pages = {3764}, - year = {1996}, - volume = {53} -} + Author = {A. Seidl and A. G\"orling and P. Vogl and J. A. Majewski and M. Levy}, + Journal = {Phys. Rev. B}, + Pages = {3764}, + Volume = {53}, + Year = {1996}} -% PC model @article{SeiPerKur-PRA-00, - author = {M. Seidl and John P. Perdew and S. Kurth}, - title = {}, - journal = {Phys. Rev. A}, - pages = {012502}, - year = {2000}, - volume = {62} -} + Author = {M. Seidl and John P. Perdew and S. Kurth}, + Journal = {Phys. Rev. A}, + Pages = {012502}, + Volume = {62}, + Year = {2000}} -% @article{SeiPerKur-PRL-00, - author = {M. Siedl and J. P. Perdew and S. Kurth}, - journal = {Phys. Rev. Lett.}, - volume = {84}, - pages = {5070}, - year = {2000} -} + Author = {M. Siedl and J. P. Perdew and S. Kurth}, + Journal = {Phys. Rev. Lett.}, + Pages = {5070}, + Volume = {84}, + Year = {2000}} -% - @article{SeiPerLev-PRA-99, - author = {M. Seidl and J. P. Perdew and M. Levy}, - journal = {Phys. Rev. A}, - volume = {59}, - pages = {51}, - year = {1999} -} +@article{SeiPerLev-PRA-99, + Author = {M. Seidl and J. P. Perdew and M. Levy}, + Journal = {Phys. Rev. A}, + Pages = {51}, + Volume = {59}, + Year = {1999}} -% polarizability by LC-TDDFT @article{SekMaeKamHir-JCP-07, - author = {H. Sekino and Y. Maeda and M. Kamiya and K. Hirao}, - journal = {J. Chem. Phys.}, - volume = {126}, - pages = {014107}, - year = {2007} -} + Author = {H. Sekino and Y. Maeda and M. Kamiya and K. Hirao}, + Journal = {J. Chem. Phys.}, + Pages = {014107}, + Volume = {126}, + Year = {2007}} -% polarizability in LC-TDDFT @article{SekMaeKam-MP-05, - author = {H. Sekino and Y. Maeda and M. Kamiya}, - journal = {Mol. Phys.}, - volume = {103}, - pages = {2183}, - year = {2005} -} + Author = {H. Sekino and Y. Maeda and M. Kamiya}, + Journal = {Mol. Phys.}, + Pages = {2183}, + Volume = {103}, + Year = {2005}} @article{SenHedAlaKneFro-MP-16, -author = {B. Senjean and E. D. Hedeg{\aa}rd and Md. M. Alam and S. Knecht and E. Fromager}, -journal = {Mol. Phys.}, -volume = {114}, -pages = {968}, -year = {2016} -} + Author = {B. Senjean and E. D. Hedeg{\aa}rd and Md. M. Alam and S. Knecht and E. Fromager}, + Journal = {Mol. Phys.}, + Pages = {968}, + Volume = {114}, + Year = {2016}} @article{SenKneJenFro-PRA-15, - author = {B. Senjean and S. Knecht and H. J. Aa. Jensen and E. Fromager}, - journal = {Phys. Rev. A}, - volume = {92}, - pages = {012518}, - year = {2015} -} + Author = {B. Senjean and S. Knecht and H. J. Aa. Jensen and E. Fromager}, + Journal = {Phys. Rev. A}, + Pages = {012518}, + Volume = {92}, + Year = {2015}} -%RDMFT for solids @article{ShaDewLatGro-PRB-08, - author = {S. Sharma and J. K. Dewhurst and N. N. Lathiotakis and E. K. U. Gross}, - title = {Reduced density matrix functional for many-electron systems}, - journal = {Phys. Rev. B}, - volume = {78}, - pages = {201103(R)}, - year = {2008} -} + Author = {S. Sharma and J. K. Dewhurst and N. N. Lathiotakis and E. K. U. Gross}, + Journal = {Phys. Rev. B}, + Pages = {201103(R)}, + Title = {Reduced density matrix functional for many-electron systems}, + Volume = {78}, + Year = {2008}} - -% Charge-Shift bonding @article{ShaHib-Angew09, - author = {W. Wu and J. Gu and J. Song and S. Shaik and P. C. Hiberty}, - title = {}, - journal = {Angew. Chem. Int. Ed.}, - pages = {1407}, - year = {2009}, - volume = {48} -} + Author = {W. Wu and J. Gu and J. Song and S. Shaik and P. C. Hiberty}, + Journal = {Angew. Chem. Int. Ed.}, + Pages = {1407}, + Volume = {48}, + Year = {2009}} -% VB book @book{ShaHib-BOOK-08, - author = {S. Shaik and P. C. Hiberty}, - title = {A Chemist's Guide to Valence Bond Theory}, - year = {2008}, - publisher = {John Wiley \& Sons, Inc} -} + Author = {S. Shaik and P. C. Hiberty}, + Publisher = {John Wiley \& Sons, Inc}, + Title = {A Chemist's Guide to Valence Bond Theory}, + Year = {2008}} -% Charge-Shift bonding @article{ShaHib-ChemEurJ07, - author = {S. Shaik and D. Danovich and B. Silvi and D. L. Lauvergnat and P. C. Hiberty}, - title = {}, - journal = {Chem. Eur. J.}, - pages = {6358}, - year = {2005}, - volume = {11} -} + Author = {S. Shaik and D. Danovich and B. Silvi and D. L. Lauvergnat and P. C. Hiberty}, + Journal = {Chem. Eur. J.}, + Pages = {6358}, + Volume = {11}, + Year = {2005}} -% Charge-Shift bonding @article{ShaHib-NatChem09, - author = {S. Shaik and D. Danovich and W. Wu and P. C. Hiberty}, - title = {}, - journal = {Nat. Chem.}, - pages = {443}, - year = {2009}, - volume = {1} -} + Author = {S. Shaik and D. Danovich and W. Wu and P. C. Hiberty}, + Journal = {Nat. Chem.}, + Pages = {443}, + Volume = {1}, + Year = {2009}} @article{ShaHor-PR-53, - author = {R. T. Sharp and G. K. Horton}, - journal = {Phys. Rev.}, - volume = {90}, - pages = {317}, - year = {1953} -} + Author = {R. T. Sharp and G. K. Horton}, + Journal = {Phys. Rev.}, + Pages = {317}, + Volume = {90}, + Year = {1953}} -%Sham's coefficient for exchange GEA @incollection{Sha-INC-71, - author = {L. J. Sham}, - title = {}, - booktitle = {Computational Methods in Band Theory}, - publisher = {Plenum}, - address = {New York}, - editor = {P. Marcus and J. F. Janak and A. R. Williams}, - pages = {}, - year = {1971} - } + Address = {New York}, + Author = {L. J. Sham}, + Booktitle = {Computational Methods in Band Theory}, + Editor = {P. Marcus and J. F. Janak and A. R. Williams}, + Publisher = {Plenum}, + Year = {1971}} -%viriel theorem for Ts and Ex @article{Sha-PRA-70, - author = {L. J. Sham}, - journal = {Phys. Rev. A}, - pages = {969}, - year = {1970}, - volume = {1} -} + Author = {L. J. Sham}, + Journal = {Phys. Rev. A}, + Pages = {969}, + Volume = {1}, + Year = {1970}} -@article{ShaSavJenTou-JCP-12, -author = {K. Sharkas and A. Savin and H. J. Aa. Jensen and J. Toulouse}, -title = {A multiconfigurational hybrid density-functional theory}, -journal = {J. Chem. Phys.}, -volume = {137}, -pages = {044104}, -year = {2012} -} - -% derivative discontinuity for gap @article{ShaSch-PRL-83, - author = {L. J. Sham and M. Schl\"uter}, - journal = {Phys. Rev. Lett.}, - volume = {51}, - pages = {1888}, - year = {1983} -} + Author = {L. J. Sham and M. Schl\"uter}, + Journal = {Phys. Rev. Lett.}, + Pages = {1888}, + Volume = {51}, + Year = {1983}} -% VB diagrams @article{ShaShu-Angew-99, - author = {S. Shaik and A. Shurki}, - title = {}, - journal = {Angew. Chem. Int. Ed.}, - pages = {586}, - year = {1999}, - volume = {38} -} + Author = {S. Shaik and A. Shurki}, + Journal = {Angew. Chem. Int. Ed.}, + Pages = {586}, + Volume = {38}, + Year = {1999}} -% intracules for excited states for He series @article{ShaTha-JPB-84, - author = {B. S. Sharma and A. J. Thakkar}, - journal = {J. Phys. B}, - volume = {17}, - pages = {3405}, - year = {1984} -} + Author = {B. S. Sharma and A. J. Thakkar}, + Journal = {J. Phys. B}, + Pages = {3405}, + Volume = {17}, + Year = {1984}} @article{ShaTouMasCiv-JCP-14, -author = {K. Sharkas and J. Toulouse and L. Maschio and B. Civalleri}, -title = {Double-hybrid density-functional theory applied to molecular crystals}, -journal = {J. Chem. Phys.}, -volume = {141}, -pages = {044105}, -year = {2014} -} -%doi ={http://dx.doi.org/10.1063/1.4890439} + Author = {K. Sharkas and J. Toulouse and L. Maschio and B. Civalleri}, + Journal = {J. Chem. Phys.}, + Pages = {044105}, + Title = {Double-hybrid density-functional theory applied to molecular crystals}, + Volume = {141}, + Year = {2014}} @article{ShaTouSav-JCP-11, -author = {K. Sharkas and J. Toulouse and A. Savin}, -title = {Double-hybrid density-functional theory made rigorous}, -journal = {J. Chem. Phys.}, -volume = {134}, -pages = {064113}, -year = {2011} -} + Author = {K. Sharkas and J. Toulouse and A. Savin}, + Journal = {J. Chem. Phys.}, + Pages = {064113}, + Title = {Double-hybrid density-functional theory made rigorous}, + Volume = {134}, + Year = {2011}} @article{SheBooGruAla-PRB-12, -Author = {Shepherd, James J. and Booth, George and Grueneis, Andreas and Alavi, - Ali}, -Title = {{Full configuration interaction perspective on the homogeneous electron - gas}}, -Journal = {{Phys. Rev. B}}, -Year = {{2012}}, -Volume = {{85}}, -Number = {{8}} -} + Author = {Shepherd, James J. and Booth, George and Grueneis, Andreas and Alavi, Ali}, + Journal = {{Phys. Rev. B}}, + Number = {{8}}, + Title = {{Full configuration interaction perspective on the homogeneous electron gas}}, + Volume = {{85}}, + Year = {{2012}}} @article{SheHenScu-PRL-14, - author = {James J. Shepherd and Thomas M. Henderson and Gustavo E. Scuseria}, - journal = {Phys. Rev. Lett.}, - volume = {112}, - pages = {133002}, - year = {2014} -} + Author = {James J. Shepherd and Thomas M. Henderson and Gustavo E. Scuseria}, + Journal = {Phys. Rev. Lett.}, + Pages = {133002}, + Volume = {112}, + Year = {2014}} -%Excited states of Methylene @article{SheLeiVanSch-JCP-98, - author = {C. D. Sherrill and M. L. Leininger and T. J. Van Huis and H. F. Schaefer}, - journal = {J. Chem. Phys.}, - volume = {108}, - pages = {1040}, - year = {1998} -} + Author = {C. D. Sherrill and M. L. Leininger and T. J. Van Huis and H. F. Schaefer}, + Journal = {J. Chem. Phys.}, + Pages = {1040}, + Volume = {108}, + Year = {1998}} @article{SheMenGriBae-JCP-13, -author = {X. W. Sheng and {\L}. M. Mentel and O. V. Gritsenko and E. J. Baerends}, -journal = {J. Chem. Phys.}, -volume = {138}, -pages = {164105}, -year = {2013} -} + Author = {X. W. Sheng and {\L}. M. Mentel and O. V. Gritsenko and E. J. Baerends}, + Journal = {J. Chem. Phys.}, + Pages = {164105}, + Volume = {138}, + Year = {2013}} -% MCSCF optimization: Newton-Raphson, super-CI @article{SheShaSim-JCP-82, - author = {R. Shepard and I. Shavitt and J. Simons}, - journal = {J. Chem. Phys.}, - volume = {76}, - pages = {543}, - year = {1982} -} + Author = {R. Shepard and I. Shavitt and J. Simons}, + Journal = {J. Chem. Phys.}, + Pages = {543}, + Volume = {76}, + Year = {1982}} -% C6 by TDDFT OEP @article{ShiHirHir-PRA-06, - author = {Yasuteru Shigeta and Kimihiko Hirao and So Hirata}, - journal = {Phys. Rev. A}, - volume = {73}, - pages = {010502}, - year = {2006} -} + Author = {Yasuteru Shigeta and Kimihiko Hirao and So Hirata}, + Journal = {Phys. Rev. A}, + Pages = {010502}, + Volume = {73}, + Year = {2006}} -% GW for atoms @article{ShiMar-PRB-93, - author = {E. L. Shirley and R. M. Martin}, - journal = {Phys. Rev. B}, - volume = {47}, - pages = {15404}, - year = {1993} -} + Author = {E. L. Shirley and R. M. Martin}, + Journal = {Phys. Rev. B}, + Pages = {15404}, + Volume = {47}, + Year = {1993}} +@article{ShiMck-JCP-71, + Author = {T.-I. Shibuya and V. McKoy}, + Journal = {J. Chem. Phys.}, + Pages = {1738}, + Volume = {54}, + Year = {1971}} -% self-consistent RPA - @article{ShiMck-JCP-71, - author = {T.-I. Shibuya and V. McKoy}, - journal = {J. Chem. Phys.}, - volume = {54}, - pages = {1738}, - year = {1971} -} +@article{ShiMck-PRA-70, + Author = {T.-I. Shibuya and V. McKoy}, + Journal = {Phys. Rev. A}, + Pages = {2208}, + Volume = {2}, + Year = {1979}} -% self-consistent RPA - @article{ShiMck-PRA-70, - author = {T.-I. Shibuya and V. McKoy}, - journal = {Phys. Rev. A}, - volume = {2}, - pages = {2208}, - year = {1979} -} - -% HF pseudopotentials from the code of Eric Shirley @misc{Shi-UNP-XX, - note = {We used the code of E. Shirley to generate norm-conserving -Hartree-Fock pseudopotential according to the construction of D. Vanderbilt, Phys. Rev. B {\bf 32}, 8412 (1985).} -} + Note = {We used the code of E. Shirley to generate norm-conserving Hartree-Fock pseudopotential according to the construction of D. Vanderbilt, Phys. Rev. B {\bf 32}, 8412 (1985).}} -% Hypervalence @article{Sini-90, - author = {G. Sini and G. Ohanessian and P. C. Hiberty and S. S. Shaik}, - title = {}, - journal = {J. Am. Chem. Soc.}, - volume = {112}, - pages = {1407}, - year = {1990} -} + Author = {G. Sini and G. Ohanessian and P. C. Hiberty and S. S. Shaik}, + Journal = {J. Am. Chem. Soc.}, + Pages = {1407}, + Volume = {112}, + Year = {1990}} -%Sinanoglu, fluctuation potential is short-range @article{Sin-JCP-62, - author = {O. Sinano\u{g}lu}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {3198}, - year = {1962}, - volume = {{36}} -} + Author = {O. Sinano\u{g}lu}, + Journal = {J. Chem. Phys.}, + Pages = {3198}, + Volume = {{36}}, + Year = {1962}} @article{SinShe-JPCA-04, - author = {M. O. Sinnokrot and C. D. Sherrill}, - journal = {J. Phys. Chem. A}, - volume = {108}, - pages = {10200}, - year = {2004} -} + Author = {M. O. Sinnokrot and C. D. Sherrill}, + Journal = {J. Phys. Chem. A}, + Pages = {10200}, + Volume = {108}, + Year = {2004}} -% self-consistent STLS scheme for local-field factor @article{SinTosLanSjo-PR-68, - author = {K. S. Singwi and M. P. Tosi and R. H. Land and A. Sj\"{o}lander}, - title = {}, - journal = {Phys. Rev.}, - volume = {{176}}, - pages = {589}, - year = {1968}, -} + Author = {K. S. Singwi and M. P. Tosi and R. H. Land and A. Sj\"{o}lander}, + Journal = {Phys. Rev.}, + Pages = {589}, + Volume = {{176}}, + Year = {1968}} @article{SinValShe-JACS-02, -author = {M. O. Sinnokrot and E. F. Valeev and C. D. Sherrill}, -journal = {J. Am. Chem. Soc.}, -volume = {124}, -pages = {10887}, -year = {2002} -} + Author = {M. O. Sinnokrot and E. F. Valeev and C. D. Sherrill}, + Journal = {J. Am. Chem. Soc.}, + Pages = {10887}, + Volume = {124}, + Year = {2002}} @article{SisAbaMauGaaSchLop-JCP-16, -author = {Adonay Sissay and Paul Abanador and F. Mauger and Mette Gaarde and Kenneth J. Schafer and Kenneth Lopata}, -journal = {J. Chem. Phys.}, -volume = {145}, -pages = {094105}, -year = {2016} -} + Author = {Adonay Sissay and Paul Abanador and F. Mauger and Mette Gaarde and Kenneth J. Schafer and Kenneth Lopata}, + Journal = {J. Chem. Phys.}, + Pages = {094105}, + Volume = {145}, + Year = {2016}} -% @article{SlaManWilWoo-PR-69, - author = {J. Slater and J.B. Mann and T.M. Wilson and J.H. Wood}, - journal = {Phys. Rev.}, - pages = {672}, - year = {1969}, - volume = {184} -} + Author = {J. Slater and J.B. Mann and T.M. Wilson and J.H. Wood}, + Journal = {Phys. Rev.}, + Pages = {672}, + Volume = {184}, + Year = {1969}} -% Slater exchange @article{Sla-PR-51, - author = {J. C. Slater}, - title = {}, - journal = {Phys. Rev.}, - volume = {81}, - pages = {385}, - year = {1951} -} + Author = {J. C. Slater}, + Journal = {Phys. Rev.}, + Pages = {385}, + Volume = {81}, + Year = {1951}} -# methylene @article{SliKry-JCP-02, - author = {L. V. Slipchenko and A. I. Krylov}, - journal = {J. Chem. Phys.}, - volume = {117}, - pages = {4694}, - year = {2002} -} + Author = {L. V. Slipchenko and A. I. Krylov}, + Journal = {J. Chem. Phys.}, + Pages = {4694}, + Volume = {117}, + Year = {2002}} @article{SmiDelBukGraFab-JCC-16, -author = "{S. \'Smiga, F. Della Sala, A. Buksztel, I. Grabowski, E. Fabiano}", -title = {Accurate Kohn–Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods}, -journal = {J. Comput. Chem.}, -volume = {37}, -pages = {2081}, -year = {2016} -} -@article{SmiFraMusBukGraLupTou-JCP-16, -author = {S. \'Smiga and O. Franck and B. Mussard and A. Buksztel and I. Grabowski and E. Luppi and J. Toulouse}, -title = {Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method}, -journal = {J. Chem. Phys.}, -volume = {145}, -pages = {144102}, -year = {2016}, -doi = {http://dx.doi.org/10.1063/1.4964319} -} + Author = {{S. \'Smiga, F. Della Sala, A. Buksztel, I. Grabowski, E. Fabiano}}, + Journal = {J. Comput. Chem.}, + Pages = {2081}, + Title = {Accurate Kohn--Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods}, + Volume = {37}, + Year = {2016}} -% energy-optimized wave functions are better than variance-optimized wave functions @article{SnaRot-JCP-00, -author = {M. Snajdr and S. M. Rothstein}, -year = {2000}, -journal = {J. Chem. Phys.}, -volume = {112}, -pages = {4935}, -} + Author = {M. Snajdr and S. M. Rothstein}, + Journal = {J. Chem. Phys.}, + Pages = {4935}, + Volume = {112}, + Year = {2000}} -% machine-learning DFT @misc{SnyRupHanMulBur-ARX-11, - author = {John C. Snyder and Matthias Rupp and Katja Hansen and Klaus-Robert M\"uller and Kieron Burke}, -note={\url{http://arxiv.org/abs/1112.5441}} -} + Author = {John C. Snyder and Matthias Rupp and Katja Hansen and Klaus-Robert M\"uller and Kieron Burke}, + Note = {\url{http://arxiv.org/abs/1112.5441}}} @article{SodKecYagHir-JCP-13, -Author = {Olaseni Sode and Murat Ke\c{c}eli and Kiyoshi Yagi and So Hirata}, -Journal = {J. Chem. Phys.}, -Volume = {138}, -Pages = {074501}, -Year = {2013} -} + Author = {Olaseni Sode and Murat Ke\c{c}eli and Kiyoshi Yagi and So Hirata}, + Journal = {J. Chem. Phys.}, + Pages = {074501}, + Volume = {138}, + Year = {2013}} -% VB analytic energy gradients @article{SongMoWu-JCC-08, - author = {L. Song and J. Song and Y. Mo and W. Wu}, - journal = {J. Comput. Chem.}, - volume = {30}, - pages = {399}, - year = {2008} -} + Author = {L. Song and J. Song and Y. Mo and W. Wu}, + Journal = {J. Comput. Chem.}, + Pages = {399}, + Volume = {30}, + Year = {2008}} -% XMVB @article{SonMoZhaWu-JCC-05, - author = {L. Song and Y. Mo and Q. Zhang and W. Wu}, - journal = {J. Comput. Chem.}, - volume = {26}, - pages = {514}, - year = {2005} -} + Author = {L. Song and Y. Mo and Q. Zhang and W. Wu}, + Journal = {J. Comput. Chem.}, + Pages = {514}, + Volume = {26}, + Year = {2005}} -% LCgau @article{SonTokSatWatHir-JCP-07, - author = {J.-W. Song and S. Tokura and T. Sato and M. A. Watson and K. Hirao}, - journal = {J. Chem. Phys.}, - volume = {127}, - pages = {154109}, - year = {2007} -} + Author = {J.-W. Song and S. Tokura and T. Sato and M. A. Watson and K. Hirao}, + Journal = {J. Chem. Phys.}, + Pages = {154109}, + Volume = {127}, + Year = {2007}} -% LC2gau @article{SonWatHir-JCP-09, - author = {J.-W. Song and M. A. Watson and K. Hirao}, - journal = {J. Chem. Phys.}, - pages = {144108}, - year = {2009}, - volume = {131} -} + Author = {J.-W. Song and M. A. Watson and K. Hirao}, + Journal = {J. Chem. Phys.}, + Pages = {144108}, + Volume = {131}, + Year = {2009}} -% LCgau-core @article{SonWatNakHir-JCP-08, - author = {J.-W. Song and M. A. Watson and A. Nakata and K. Hirao}, - journal = {J. Chem. Phys.}, - volume = {129}, - pages = {184113}, - year = {2008} -} + Author = {J.-W. Song and M. A. Watson and A. Nakata and K. Hirao}, + Journal = {J. Chem. Phys.}, + Pages = {184113}, + Volume = {129}, + Year = {2008}} -% polarizability by LC-TDDFT @article{SonWatSekHir-JCP-08, - author = {J.-W. Song and M. A. Watson and H. Sekino and K. Hirao}, - journal = {J. Chem. Phys.}, - volume = {129}, - pages = {024117}, - year = {2008} -} + Author = {J.-W. Song and M. A. Watson and H. Sekino and K. Hirao}, + Journal = {J. Chem. Phys.}, + Pages = {024117}, + Volume = {129}, + Year = {2008}} -% VBCI @article{SonWuZhaSha-JCC-04, - author = {L. Song and W. Wu and Q. Zhang and S. Shaik}, - journal = {J. Comput. Chem.}, - volume = {25}, - pages = {472}, - year = {2004} -} + Author = {L. Song and W. Wu and Q. Zhang and S. Shaik}, + Journal = {J. Comput. Chem.}, + Pages = {472}, + Volume = {25}, + Year = {2004}} -% HSE-like functionals for solids @article{SonYamHir-JCP-11, - author = {J.-W. Song and K. Yamashita and K. Hirao}, - journal = {J. Chem. Phys.}, - pages = {135}, - year = {071103}, - volume = {2011} -} + Author = {J.-W. Song and K. Yamashita and K. Hirao}, + Journal = {J. Chem. Phys.}, + Pages = {135}, + Volume = {2011}, + Year = {071103}} -% forces @article{SorCap-JCP-10, -author = {S. Sorella and L. Capriotti}, -journal = {J. Chem. Phys.}, -volume = {133}, -pages = {234111}, -year = {2010} -} + Author = {S. Sorella and L. Capriotti}, + Journal = {J. Chem. 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Sorella}, + Journal = {Phys. Rev. B}, + Pages = {241103}, + Title = {{Wave function optimization in the variational Monte Carlo method}}, + Volume = {71}, + Year = {2005}} -% nanoquanta kernel @article{SotOleRei-PRL-03, - author = {F. Sottile and V. Olevano and L. Reining}, - journal = {Phys. Rev. Lett.}, - volume = {91}, - pages = {056402}, - year = {2003} -} + Author = {F. Sottile and V. Olevano and L. Reining}, + Journal = {Phys. Rev. Lett.}, + Pages = {056402}, + Volume = {91}, + Year = {2003}} @article{SouShaTou-JCP-14, -author = {Sidi M. O. Souvi and Kamal Sharkas and Julien Toulouse}, -title = {Double-hybrid density-functional theory with meta-generalized-gradient approximations}, -journal = {J. Chem. Phys.}, -volume = {140}, -pages = {084107}, -year = {2014} -} + Author = {Sidi M. O. Souvi and Kamal Sharkas and Julien Toulouse}, + Journal = {J. Chem. 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A}, + Pages = {044501}, + Volume = {74}, + Year = {2006}} -% large Z limit @article{StaScuPerTaoDav-PRA-04, - author = {Viktor N. Staroverov and Gustavo E. Scuseria and John P. Perdew and Jianmin Tao and Ernest R. Davidson}, - title = {}, - journal = {Phys. Rev. A}, - volume = {70}, - pages = {012502}, - year = {2004} -} + Author = {Viktor N. Staroverov and Gustavo E. Scuseria and John P. Perdew and Jianmin Tao and Ernest R. Davidson}, + Journal = {Phys. Rev. A}, + Pages = {012502}, + Volume = {70}, + Year = {2004}} -# TPSSh @article{StaScuTaoPer-JCP-03, -author = {V. N. Staroverov and G. E. Scuseria and J. Tao and J. P. Perdew}, -journal = {J. Chem. Phys.}, -volume = {119}, -pages = {12129}, -year = {2003} -} + Author = {V. N. Staroverov and G. E. Scuseria and J. Tao and J. P. Perdew}, + Journal = {J. Chem. Phys.}, + Pages = {12129}, + Volume = {119}, + Year = {2003}} -# @article{SteAltFroDec-CP-97, -author = "{M. Stener, G. De Alti, G. Fronzoni, P. Decleva}", -journal = {Chem. 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Theory Comput.}, + Pages = {3567}, + Title = {Comprehensive Benchmarking of a Density-Dependent Dispersion Correction}, + Volume = {7}, + Year = {2011}} + @article{SteDecGor-JCP-01, -author = {M. Stener and P. Decleva and A. G\"orling}, -journal = {J. Chem. Phys.}, -volume = {114}, -pages = {7816}, -year = {2001} -} + Author = {M. Stener and P. Decleva and A. G\"orling}, + Journal = {J. Chem. Phys.}, + Pages = {7816}, + Volume = {114}, + Year = {2001}} @article{SteDec-JCP-00, -author = {M. Stener and P. Decleva}, -journal = {J. Chem. Phys.}, -volume = {112}, -pages = {10871}, -year = {2000} -} + Author = {M. Stener and P. Decleva}, + Journal = {J. Chem. Phys.}, + Pages = {10871}, + Volume = {112}, + Year = {2000}} @article{SteDec-JPB-97, - author = {M. Stener and P. Decleva}, - journal = {J. Phys. B,}, - volume = {30}, - pages = {4481}, - year = {1997} -} + Author = {M. Stener and P. Decleva}, + Journal = {J. Phys. 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Acc.}, - volume = {117}, - pages = {943}, - year = {2007} -} + Author = {M. Stener and D. Toffoli and G. Fronzoni and P. Decleva}, + Journal = {Theor. Chem. Acc.}, + Pages = {943}, + Volume = {117}, + Year = {2007}} @article{SteYan-JCP-13, - author = {S. N. Steinmann and W. Yang}, - journal = {J. Chem. Phys.}, - volume = {139}, - pages = {074107}, - year = {2013} -} + Author = {S. N. Steinmann and W. Yang}, + Journal = {J. Chem. Phys.}, + Pages = {074107}, + Volume = {139}, + Year = {2013}} -% @article{Sto-CPL-03, - author = {H. Stoll}, - title = {On the coupling of multi-configuration self-consistent-field -and density-functional information}, - journal = {Chem. Phys. Lett.}, - pages = {141}, - year = {2003}, - volume = {{376}} -} + Author = {H. Stoll}, + Journal = {Chem. Phys. 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Quantum Chem.}, - pages = {317}, - year = {2003}, - volume = {{93}} -} + Author = {R. Takeda and S. Yamanaka and K. Yamaguchi}, + Journal = {Int. J. Quantum Chem.}, + Pages = {317}, + Title = {Fractional Occupation Numbers and Spin Density Functional Calculations of Degenerate Systems}, + Volume = {{93}}, + Year = {2003}} @article{TakYamYam-IJQC-04, - author = {R. Takeda and S. Yamanaka and K. Yamaguchi}, - journal = {Int. J. Quantum Chem.}, - pages = {463}, - year = {2004}, - volume = {{96}} -} + Author = {R. Takeda and S. Yamanaka and K. Yamaguchi}, + Journal = {Int. J. Quantum Chem.}, + Pages = {463}, + Volume = {{96}}, + Year = {2004}} -% momentum distribution of the uniform electron gas with effective-potential expansion @article{TakYas-PRB-91, - author = {Y. Takada and H. Yasuhara}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{44}}, - pages = {7879}, - year = {1991}, -} + Author = {Y. Takada and H. Yasuhara}, + Journal = {Phys. Rev. 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Phys.}, -volume = {129}, -pages = {124108}, -year = {2008} -} -% B2K-PLYP and mPW2K-PLYP double-hybrid functionals + Author = {E. Tapavicza and I. Tavernelli and U. Rothlisberger and C. Filippi and M. E. Casida}, + Journal = {J. Chem. Phys.}, + Pages = {124108}, + Volume = {129}, + Year = {2008}} + @article{TarKarSerVuzMar-JPCA-08, - author = {Alex Tarnopolsky and Amir Karton and Rotem Sertchook and Dana Vuzman and Jan M. L. Martin}, - journal = {J. Phys. Chem. A}, - volume = {112}, - pages = {3}, - year = {2008} -} + Author = {Alex Tarnopolsky and Amir Karton and Rotem Sertchook and Dana Vuzman and Jan M. L. Martin}, + Journal = {J. Phys. Chem. A}, + Pages = {3}, + Volume = {112}, + Year = {2008}} -%LR exact exhange + SR GGA exchange functional for TDDFT @article{TawTsuYanYanHir-JCP-04, - author = {Y. Tawada and T. Tsuneda and S. Yanagisawa and T. Yanai and K. Hirao}, - title = {A long-range-corrected time-dependent density functional theory}, - journal = {J. Chem. Phys.}, - pages = {8425}, - year = {2004}, - volume = {{120}} -} + Author = {Y. Tawada and T. Tsuneda and S. Yanagisawa and T. Yanai and K. Hirao}, + Journal = {J. Chem. Phys.}, + Pages = {8425}, + Title = {A long-range-corrected time-dependent density functional theory}, + Volume = {{120}}, + Year = {2004}} -@article{TayAngGalZhaGygHirSonRahLilPodBulHenScuTouPevTruSza-JCP-16, - author = "Taylor, D. E. and \'Angy\'an, J. G. and Galli, G. and Zhang, C. and Gygi, F. and Hirao, K. and Song, J. W. and Rahul, K. and von Lilienfeld, O. A. and Podeszwa, R. and Bulik, I. W. and Henderson, T. M. and Scuseria, G. E. and Toulouse, J. and Peverati, R. and Truhlar, D. G. and Szalewicz, K.", - title = "Blind test of density-functional-based methods on intermolecular interaction energies", - journal = "J. Chem. 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S. Nogueira, E. K. U. Gross, A. Rubio}, - publisher = {Springer}, - address = {Berlin}, - year = {2012} -} + Address = {Berlin}, + Editor = {M. A. L. Marques and N. T. Maitra, F. M. S. Nogueira, E. K. U. Gross, A. Rubio}, + Publisher = {Springer}, + Series = {Lecture Notes in Physics Vol. 837}, + Title = {Fundamentals of Time-Dependent Density Functional Theory}, + Year = {2012}} -% accurate calculation along linear adiabatic connection @article{TeaCorHel-JCP-09, -author = {A. M. Teale and S. Coriani and T. Helgaker}, -title = "{The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems}", -journal = {J. Chem. Phys.}, -volume = {130}, -pages = {104111}, -year = {2009} -} + Author = {A. M. Teale and S. Coriani and T. Helgaker}, + Journal = {J. Chem. Phys.}, + Pages = {104111}, + Title = {{The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems}}, + Volume = {130}, + Year = {2009}} -% accurate calculation along range-separated adiabatic connection @article{TeaCorHel-JCP-10b, -author = {Andrew M. Teale and S. Coriani and Trygve Helgaker}, -journal = {J. Chem. Phys.}, -volume = {133}, -pages = {164112}, -year = {2010} -} + Author = {Andrew M. Teale and S. Coriani and Trygve Helgaker}, + Journal = {J. Chem. Phys.}, + Pages = {164112}, + Volume = {133}, + Year = {2010}} -% accurate calculation along linear adiabatic connection @article{TeaCorHel-JCP-10, -author = {Andrew M. Teale and S. Coriani and Trygve Helgaker}, -journal = {J. Chem. Phys.}, -volume = {132}, -pages = {164115}, -year = {2010} -} + Author = {Andrew M. Teale and S. Coriani and Trygve Helgaker}, + Journal = {J. Chem. Phys.}, + Pages = {164115}, + Volume = {132}, + Year = {2010}} -% @article{TeaDepToz-JCP-08, - author = "{A. M. Teale, F. De Proft, and D. J. Tozer}", - journal = {J. Chem. Phys.}, - volume = {129}, - pages = {044110}, - year = {2008} -} + Author = {{A. M. Teale, F. De Proft, and D. J. Tozer}}, + Journal = {J. Chem. Phys.}, + Pages = {044110}, + Volume = {129}, + Year = {2008}} -% tests de TDDFT sur actinides @article{TecGomEksVis-PCCP-11, - author = {P. Tecmer and A. S. P. Gomes and U. Ekstr\"om and L. Visscher}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {13}, - pages = {6249}, - year = {2011} -} + Author = {P. Tecmer and A. S. P. Gomes and U. Ekstr\"om and L. Visscher}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {6249}, + Volume = {13}, + Year = {2011}} @article{TelKvaSagEksTeaHel-PRA-12, -author = {E. I. Tellgren and S. Kvaal and E. Sagvolden and U. Ekstr\"om and A. M. Teale and T. Helgaker}, -journal = {Phys. Rev. A}, -volume = {86}, -pages = {062506}, -year = {2012} -} + Author = {E. I. Tellgren and S. Kvaal and E. Sagvolden and U. Ekstr\"om and A. M. Teale and T. Helgaker}, + Journal = {Phys. Rev. A}, + Pages = {062506}, + Volume = {86}, + Year = {2012}} -% Complex scaling for time dependent @article{TelSosRozChu-PRA-13, - author = {D. A. Telnov and K. E. Sosnova and E. Rozenbaum and S.-I. Chu}, - journal = {Phys. Rev. A}, - volume = {87}, - pages = {053406}, - year = {2013} -} + Author = {D. A. Telnov and K. E. Sosnova and E. Rozenbaum and S.-I. Chu}, + Journal = {Phys. Rev. A}, + Pages = {053406}, + Volume = {87}, + Year = {2013}} -% Very accurate intracule for He @article{Tha-CPL-03, - author = {A. J. Thakkar}, - journal = {Chem. Phys. Lett.}, - volume = {381}, - pages = {80}, - year = {2003} -} + Author = {A. J. Thakkar}, + Journal = {Chem. Phys. Lett.}, + Pages = {80}, + Volume = {381}, + Year = {2003}} -% review intracule @incollection{Tha-INC-87, - author = {A. J. Thakkar}, - title = {}, - booktitle = {Density Matrices and Density Functionals}, - series = {}, - publisher = {Reidel}, - address = {Dordrecht}, - editor = {R. M. Erdahl and V. H. Smith}, - pages = {553-581}, - year = {1987} - } + Address = {Dordrecht}, + Author = {A. J. Thakkar}, + Booktitle = {Density Matrices and Density Functionals}, + Editor = {R. M. Erdahl and V. H. Smith}, + Pages = {553-581}, + Publisher = {Reidel}, + Year = {1987}} -% cusp condition for intracule @article{ThaSmi-CPL-76, - author = {A. J. Thakkar and V. H. Smith}, - title = {}, - journal = {Chem. Phys. Lett.}, - volume = {42}, - pages = {476}, - year = {1976} -} + Author = {A. J. Thakkar and V. H. Smith}, + Journal = {Chem. Phys. Lett.}, + Pages = {476}, + Volume = {42}, + Year = {1976}} -% topology of intracules and extracules in HF @article{ThaSmi-JCP-77, -author = {A. J. Thakkar and V. H. Smith}, -journal = {J. Chem. Phys.}, -volume = {67}, -pages = {1191}, -year = {1977}, -} + Author = {A. J. Thakkar and V. H. Smith}, + Journal = {J. Chem. Phys.}, + Pages = {1191}, + Volume = {67}, + Year = {1977}} -% intracules for diatomics @article{ThaTriSmi-IJQC-84, - author = {A. J. Thakkar and A. N. Tripathi and V. H. Smith}, - journal = {Int. J. Quantum. Chem.}, - volume = {26}, - pages = {157}, - year = {1984} -} + Author = {A. J. Thakkar and A. N. Tripathi and V. H. Smith}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {157}, + Volume = {26}, + Year = {1984}} -% x-ray scattering intensities and intracules @article{ThaTriSmi-PRA-84, - author = {A. J. Thakkar and A. N. Tripathi and V. H. Smith}, - journal = {Phys. Rev. A}, - volume = {29}, - pages = {1108}, - year = {1984} -} + Author = {A. J. Thakkar and A. N. Tripathi and V. H. Smith}, + Journal = {Phys. Rev. A}, + Pages = {1108}, + Volume = {29}, + Year = {1984}} -% @book{Tho-BOOK-61, - author = {D. J. Thouless}, - title = {The Quantum Mechanics of Many Body Systems}, - publisher = {Academic Press}, - address = {New York}, - year = {1961} -} + Address = {New York}, + Author = {D. J. Thouless}, + Publisher = {Academic Press}, + Title = {The Quantum Mechanics of Many Body Systems}, + Year = {1961}} -% TRK sum rule @article{Tho-NAT-25, - author = {W. Thomas}, - title = {}, - journal = {Naturwissenschaften}, - volume = {13}, - pages = {627}, - year = {1925} -} + Author = {W. Thomas}, + Journal = {Naturwissenschaften}, + Pages = {627}, + Volume = {13}, + Year = {1925}} -% RPA @article{Tho-NP-61, -author = {D. J. Thouless}, -journal = {Nucl. Phys.}, -volume = {22}, -pages = {78}, -year = {1961} -} + Author = {D. J. Thouless}, + Journal = {Nucl. Phys.}, + Pages = {78}, + Volume = {22}, + Year = {1961}} -% @article{ThyFleJen-JCP-08, -author = {J. Thyssen and T. Fleig and H. J. Aa. Jensen}, -journal = {J. Chem. Phys.}, -volume = {129}, -pages = {034109}, -year = {2008} -} -% BSE for organic molecules, clusters, defects + Author = {J. Thyssen and T. Fleig and H. J. Aa. Jensen}, + Journal = {J. Chem. Phys.}, + Pages = {034109}, + Volume = {129}, + Year = {2008}} + @article{TiaChe-PRB-06, - author = {M. L. Tiago and J. R. Chelikowsky}, - journal = {Phys. Rev. B}, - volume = {73}, - pages = {205334}, - year = {2006} -} + Author = {M. L. Tiago and J. R. Chelikowsky}, + Journal = {Phys. Rev. B}, + Pages = {205334}, + Volume = {73}, + Year = {2006}} - -% BSE for organic molecules @article{TiaChe-SSC-05, - author = {M. L. Tiago and J. R. Chelikowsky}, - journal = {Solid State Commun.}, - volume = {136}, - pages = {333}, - year = {2005} -} + Author = {M. L. Tiago and J. R. Chelikowsky}, + Journal = {Solid State Commun.}, + Pages = {333}, + Volume = {136}, + Year = {2005}} -% @article{TiaKenHooReb-JCP-08, -author = {M. L. Tiago and P. R. C. Kent and R. Q. Hood and F. A. Reboredo}, -journal = {J. Chem. Phys.}, -volume = {129}, -pages = {084311}, -year = {2008} -} -% vDW + Author = {M. L. Tiago and P. R. C. Kent and R. Q. Hood and F. A. Reboredo}, + Journal = {J. Chem. Phys.}, + Pages = {084311}, + Volume = {129}, + Year = {2008}} + @article{TkaSch-PRL-09, - author = {A. Tkatchenko and M. Scheffler}, - title = "{Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data}", - journal = {Phys. Rev. Lett.}, - volume = {102}, - pages = {073005}, - year = {2009} -} + Author = {A. Tkatchenko and M. Scheffler}, + Journal = {Phys. Rev. Lett.}, + Pages = {073005}, + Title = {{Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data}}, + Volume = {102}, + Year = {2009}} -@ARTICLE{TofSteDec-PRA-06, - author = {D. Toffoli and M. Stener and P. Decleva}, - journal = {Phys. Rev. A}, - volume = {73}, - pages = {042704}, - year = {2006} -} +@article{TofSteDec-PRA-06, + Author = {D. Toffoli and M. Stener and P. Decleva}, + Journal = {Phys. Rev. A}, + Pages = {042704}, + Volume = {73}, + Year = {2006}} -% dielectric function @article{ToiWoo-PRB-70, - author = {F. Toigo and T. O. Woodruff}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{2}}, - pages = {3958}, - year = {1970}, -} + Author = {F. Toigo and T. O. Woodruff}, + Journal = {Phys. Rev. B}, + Pages = {3958}, + Volume = {{2}}, + Year = {1970}} -% dielectric function @article{ToiWoo-PRB-71, - author = {F. Toigo and T. O. Woodruff}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{4}}, - pages = {371}, - year = {1971}, -} + Author = {F. Toigo and T. O. Woodruff}, + Journal = {Phys. Rev. B}, + Pages = {371}, + Volume = {{4}}, + Year = {1971}} -% Many-Body Effects in Jellium @incollection{Tos-INC-99, - author = {M. P. Tosi}, - title = {Many-Body Effects in Jellium}, - booktitle = {Electron Correlation in the Solid State}, - publisher = {World Scientific Publishing Company}, - editor = {N. H. March}, - address = {University of Oxford}, - year = {1999}, - } + Address = {University of Oxford}, + Author = {M. P. Tosi}, + Booktitle = {Electron Correlation in the Solid State}, + Editor = {N. H. March}, + Publisher = {World Scientific Publishing Company}, + Title = {Many-Body Effects in Jellium}, + Year = {1999}} -% -@incollection{TouAssUmr-INC-16, - author = {J. Toulouse and R. Assaraf and C. J. Umrigar}, - title = {Introduction to the Variational and Diffusion Monte Carlo Methods}, - booktitle = {Electron Correlation in Molecules - ab initio Beyond Gaussian Quantum Chemistry}, - series = {Advances in Quantum Chemistry Vol. 73}, - editor = {P. E. Hoggan and T. Ozdogan}, - publisher = {Academic Press}, - pages = {285-314}, - year = {2016}, - doi = {10.1016/bs.aiq.2015.07.003} - } - -% QMC calculations of intracule densities @article{TouAssUmr-JCP-07, -author = {J. Toulouse and R. Assaraf and C. J. Umrigar}, -title = "{Zero-variance zero-bias quantum Monte Carlo estimators of the spherically and system-averaged pair density}", -journal = {J. Chem. Phys.}, -volume = {126}, -pages = {244112}, -year = {2007} -} + Author = {J. Toulouse and R. Assaraf and C. J. Umrigar}, + Journal = {J. Chem. Phys.}, + Pages = {244112}, + Title = {{Zero-variance zero-bias quantum Monte Carlo estimators of the spherically and system-averaged pair density}}, + Volume = {126}, + Year = {2007}} -% -@incollection{TouCafReiHogUmr-INC-12, - author = {J. Toulouse and M. Caffarel and P. Reinhardt and P. E. Hoggan and C. J. Umrigar}, - title = {Quantum Monte Carlo calculations of electronic excitation energies: The case of the singlet $n\to\pi^*$ (CO) transition in acrolein}, - booktitle = {Advances in the Theory of Quantum Systems in Chemistry and Physics}, - series = {Progress in Theoretical Chemistry and Physics Vol. 22}, - editor = {P. E. Hoggan and J. Maruani and P. Piecuch and G. Delgado-Barrio and E. J. Br\"andas}, - publisher = {Springer}, - address = {Dordrecht Heidelberg London New York}, - pages = {345-353}, - year = {2012} - } - -%Beyond LDA for short-range functionals -@article{TouColSav-JCP-05, - author = {J. Toulouse and F. Colonna and A. Savin}, - title = {Short-range exchange and correlation energy density functionals: Beyond the local-density approximation}, - journal = {J. Chem. Phys.}, - volume = {122}, - pages = {014110}, - year = {2005}, - note = {} -} - -%exact data, epsilons -@misc{TouColSav-JJJ-XXa, - author = {J. Toulouse and F. Colonna and A. Savin}, - title = {in preparation} -} - -% potentials and epsilons -@article{TouColSav-MP-05, -author = {Julien Toulouse and Francois Colonna and Andreas Savin}, -title = {Exchange-correlation potentials and local energies per particle along non-linear adiabatic connections}, -journal = {Mol. Phys.}, -volume = {103}, -pages = {2725}, -year = {2005} -} - -% erfgau, expansions @article{TouColSav-PRA-04, -author = {J. Toulouse and F. Colonna and A. Savin}, -title = {Long-range--short-range separation of the electron-electron interaction in density-functional theory}, -publisher = {APS}, -year = {2004}, -journal = {Phys. Rev. A}, -volume = {70}, -number = {6}, -pages = {062505}, -keywords = {density functional theory; wave functions; exchange interactions (electron); electron correlations}, -} - - + Author = {J. Toulouse and F. Colonna and A. Savin}, + Journal = {Phys. Rev. A}, + Keywords = {density functional theory; wave functions; exchange interactions (electron); electron correlations}, + Number = {6}, + Pages = {062505}, + Publisher = {APS}, + Title = {Long-range--short-range separation of the electron-electron interaction in density-functional theory}, + Volume = {70}, + Year = {2004}} @misc{TouGerJanSavAng-JJJ-XX-note, - note = {For Ne$_{2}$ at equilibrium distance with aug-cc-pVQZ basis, the counterpoise correction on the interaction energy is 16 $\mu$H for RSH+RPAx and 62 $\mu$H for standard MP2.} -} + Note = {For Ne$_{2}$ at equilibrium distance with aug-cc-pVQZ basis, the counterpoise correction on the interaction energy is 16 $\mu$H for RSH+RPAx and 62 $\mu$H for standard MP2.}} -% ACFDT+DFT (RSH+RPAx) -@article{TouGerJanSavAng-PRL-09, - author = {J. Toulouse and I. C. Gerber and G. Jansen and A. Savin and J. G. \'Angy\'an}, - title = {Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation}, - journal = {Phys. Rev. Lett.}, - volume = {102}, - pages = {096404}, - year = {2009} -} - -% scaling relation, virial theorem, energy densities -@article{TouGorSav-IJQC-06, - author = {J. Toulouse and P. Gori-Giorgi and A. Savin}, - title = {Scaling relations, virial theorem and energy densities for long-range and short-range density functionals}, - journal = {Int. J. Quantum Chem.}, - volume = {106}, - pages = {2026}, - year = {2006}, - note = {} -} - -@article{TouGorSav-TCA-05, - author = {J. Toulouse and P. Gori-Giorgi and A. Savin}, - journal = {Theor. Chem. Acc.}, - volume = {114}, - pages = {305}, - year = {2005} -} - -% cours de QMC @misc{Tou-JJJ-XX, - author = {S. Dubillard and E. Eliav and L. Visscher and R. Bast and T. Saue}, - note = {unpublished} -} + Author = {S. Dubillard and E. Eliav and L. Visscher and R. Bast and T. Saue}, + Note = {unpublished}} -% lr/sr fxc for uniform electron gas -@article{Tou-PRB-05, -author = {Julien Toulouse}, -title = {Simple model of the static exchange-correlation kernel of a uniform electron gas with long-range electron-electron interaction}, -journal = {Phys. Rev. B}, -volume = {72}, -pages = {035117}, -year = {2005} -} - -@article{TouRebGouDobSeaAng-JCP-13, -author = {Julien Toulouse and Elisa Rebolini and Tim Gould and John F. Dobson and Prasenjit Seal and J\'anos G. \'Angy\'an}, -title = {Assessment of range-separated time-dependent density-functional theory for calculating $C_6$ dispersion coefficients}, -journal = {J. Chem. Phys.}, -volume = {138}, -pages = {194106}, -year = {2013} -} - -%Ueg erf and erfgau -@article{TouSavFla-IJQC-04, - author = {J. Toulouse and A. Savin and H.-J. Flad}, - title = {Short-range exchange-correlation energy of a uniform electron gas with modified electron-electron interaction}, - journal = {Int. J. Quantum Chem.}, - volume = {100}, - pages = {1047}, - year = {2004}, - note = {} -} - -%scaling relations and virial theorem -@misc{TouSav-JJJ-XX, - author = {J. Toulouse and A. Savin}, - title = {in preparation} -} - -% -@article{TouSav-JMS-06, - author = {Julien Toulouse and Andreas Savin}, - title = {Local density approximation for long-range or for short-range energy functionals?}, - journal = {J. Mol. Struct. (Theochem)}, - volume = {762}, - pages = {147}, - year = {2006} -} - -@article{TouShaBreAda-JCP-11, -author = {J. Toulouse and K. Sharkas and E. Br\'emond and C. Adamo}, -title = {Rationale for a new class of double-hybrid approximations in density-functional theory}, -journal = {J. Chem. Phys.}, -volume = {135}, -pages = {101102}, -year = {2011} -} - -%these @phdthesis{Tou-THESIS-05, - author = {J. Toulouse}, - title = {}, - school = {Universit\'e Pierre et Marie Curie (Paris 6)}, - year = {2005}, - note = {tel.archives-ouvertes.fr/tel-00550772} -} + Author = {J. Toulouse}, + Note = {tel.archives-ouvertes.fr/tel-00550772}, + School = {Universit\'e Pierre et Marie Curie (Paris 6)}, + Year = {2005}} -% Wave function optimization -@article{TouUmr-JCP-07, - author = {J. Toulouse and C. J. Umrigar}, - title = "{Optimization of quantum Monte Carlo wave functions by energy minimization}", - journal = {J. Chem. Phys.}, - volume = {126}, - pages = {084102}, - year = {2007} -} - -% Wave function optimization with applications to diatomics @article{TouUmr-JCP-08, - author = {J. Toulouse and C. J. Umrigar}, - title = "{Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules}", - journal = {J. Chem. Phys.}, - volume = {128}, - pages = {174101}, - year = {2008} -} -% energy optimization in QMC + Author = {J. Toulouse and C. J. Umrigar}, + Journal = {J. Chem. Phys.}, + Pages = {174101}, + Title = {{Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules}}, + Volume = {128}, + Year = {2008}} + @misc{TouUmr-JJJ-XX, - author = {J. Toulouse and C. J. Umrigar}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {}, - note = {unpublished} -} + Author = {J. Toulouse and C. J. Umrigar}, + Note = {unpublished}} @misc{TouZhuAngSav-JJJ-XX-note2, - note = {In the context of density-functional theory RPA is usually derived from the Kohn-Sham reference, while in the context of many-body perturbation theory (see appendices) RPA is usually derived from the HF reference. Therefore, both PBE+RPA and HF+RPA are theoretically justified.} -} + Note = {In the context of density-functional theory RPA is usually derived from the Kohn-Sham reference, while in the context of many-body perturbation theory (see appendices) RPA is usually derived from the HF reference. Therefore, both PBE+RPA and HF+RPA are theoretically justified.}} @misc{TouZhuAngSav-JJJ-XX-note3, - note = {The inverse of a 4-point function $\chi (1,2;1',2')$ is defined according to $\int d1'd2' \chi (1,2;1',2') \chi^{-1} (2',1';4,3) = \delta(1,3) \delta (2,4)$.} -} + Note = {The inverse of a 4-point function $\chi (1,2;1',2')$ is defined according to $\int d1'd2' \chi (1,2;1',2') \chi^{-1} (2',1';4,3) = \delta(1,3) \delta (2,4)$.}} @misc{TouZhuAngSav-JJJ-XX-note, - note = {The short-range self-energy correction $\Delta \Sigma^\sr_\l$ is wrongly missing in Eq.~(11) of Ref.~\onlinecite{TouGerJanSavAng-PRL-09}. However, in practice, this term vanishes in the RPA or RPAx approximation so that the results of Ref.~\onlinecite{TouGerJanSavAng-PRL-09} are correct.} -} + Note = {The short-range self-energy correction $\Delta \Sigma^\sr_\l$ is wrongly missing in Eq.~(11) of Ref.~\onlinecite{TouGerJanSavAng-PRL-09}. However, in practice, this term vanishes in the RPA or RPAx approximation so that the results of Ref.~\onlinecite{TouGerJanSavAng-PRL-09} are correct.}} -@article{TouZhuAngSav-PRA-10, -author = {Julien Toulouse and Wuming Zhu and J\'anos G. \'Angy\'an and Andreas Savin}, -title = {Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications}, -journal = {Phys. Rev. A}, -volume = {82}, -pages = {032502}, -year = {2010} -} +@misc{TouZhuSavJanAng-JJJ-XX, + Author = {J. Toulouse and W. Zhu and A. Savin and G. Jansen and J. G. \'Angyan}, + Note = {unpublished}} -@article{TouZhuSavJanAng-JCP-11, -author = {J. Toulouse and W. Zhu and A. Savin and G. Jansen and J. G. \'Angy\'an}, -title = {Closed-shell ring coupled cluster doubles theory with range separation -applied on weak intermolecular interactions}, -journal = {J. Chem. Phys.}, -volume = {135}, -pages = {084119}, -year = {2011} -} - -% - @misc{TouZhuSavJanAng-JJJ-XX, - author = {J. Toulouse and W. Zhu and A. Savin and G. Jansen and J. G. \'Angyan}, - note = {unpublished} - } -@misc{TouZhuSavJanAng-JJJ-XX-note, - note = {In Ref.~\onlinecite{Hes-JCP-11}, AC-RPA, NRPA1, NRPA3, and NRPA4 refer to what we call here RPAx-I, RPAx-II, RPA-SO2, and RPA-SO1, respectively. In addition, NRPA2 corresponds to the variant of Fukuda {\it et al.}, i.e. $2E_{c,\RPAxII}-E_{c,\text{MP2}}$.} -} -# DFT in CRYSTAL @article{TowZupCau-CPC-96, - author = {M. D. Towler and A. Zupan and M. Caus\'a}, - journal = {Comp. Phys. Comm.}, - volume = {98}, - pages = {181}, - year = {1996} -} + Author = {M. D. Towler and A. Zupan and M. Caus\'a}, + Journal = {Comp. Phys. Comm.}, + Pages = {181}, + Volume = {98}, + Year = {1996}} -% @article{TozHan-JCP-98, - author = {D. J. Tozer and N. C. Handy}, - journal = {J. Chem. Phys.}, - volume = {109}, - pages = {10180}, - year = {1998} -} + Author = {D. J. Tozer and N. C. Handy}, + Journal = {J. Chem. Phys.}, + Pages = {10180}, + Volume = {109}, + Year = {1998}} -% calculation of delta(r1) @article{Tri-JPB-80, - author = {H. P. Trivedi}, - journal = {J. Phys. B}, - volume = {13}, - pages = {839}, - year = {1980} -} + Author = {H. P. Trivedi}, + Journal = {J. Phys. B}, + Pages = {839}, + Volume = {13}, + Year = {1980}} -% Infinite-basis extrapolation scheme @article{Tru-CPL-98, - author = {D. G. Truhlar}, - journal = {Chem. Phys. Lett.}, - volume = {294}, - pages = {45}, - year = {1998}, -} + Author = {D. G. Truhlar}, + Journal = {Chem. Phys. Lett.}, + Pages = {45}, + Volume = {294}, + Year = {1998}} -% CPMFT+DFT @article{TsuScu-JCP-11, -author = {T. Tsuchimochi and G. E. Scuseria}, -journal = {J. Chem. Phys.}, -volume = {134}, -pages = {064101}, -year = {2011} -} + Author = {T. Tsuchimochi and G. E. Scuseria}, + Journal = {J. Chem. Phys.}, + Pages = {064101}, + Volume = {134}, + Year = {2011}} -% CPMFT+DFT @article{TsuScuSav-JCP-10, -author = {T. Tsuchimochi and G. E. Scuseria and A. Savin}, -journal = {J. Chem. Phys.}, -volume = {132}, -pages = {024111}, -year = {2010} -} + Author = {T. Tsuchimochi and G. E. Scuseria and A. Savin}, + Journal = {J. Chem. Phys.}, + Pages = {024111}, + Volume = {132}, + Year = {2010}} -% @article{TsuSonSuzHir-JCP-10, - author = {Takao Tsuneda and Jong-Won Song and Satoshi Suzuki and Kimihiko Hirao}, - journal = {J. Chem. Phys.}, - volume = {133}, - pages = {174101}, - year = {2010} -} + Author = {Takao Tsuneda and Jong-Won Song and Satoshi Suzuki and Kimihiko Hirao}, + Journal = {J. Chem. Phys.}, + Pages = {174101}, + Volume = {133}, + Year = {2010}} -% OP correlation functional @article{TsuSuzHir-JCP-99, - author = {Takao Tsuneda and Toshihisa Suzumura and Kimihiko Hirao}, - journal = {J. Chem. Phys.}, - pages = {5656}, - year = {1999}, - volume = {111} -} + Author = {Takao Tsuneda and Toshihisa Suzumura and Kimihiko Hirao}, + Journal = {J. Chem. Phys.}, + Pages = {5656}, + Volume = {111}, + Year = {1999}} -% holes for He and Be @article{UgaBoy-IJQC-85, - author = {J. M. Ugalde and R. J. Boyd}, - journal = {Int. J. Quantum. Chem.}, - volume = {27}, - pages = {439}, - year = {1985} -} + Author = {J. M. Ugalde and R. J. Boyd}, + Journal = {Int. J. Quantum. Chem.}, + Pages = {439}, + Volume = {27}, + Year = {1985}} -% @book{Ull-BOOK-11, - author = {Carsten A. Ullrich}, - title = {Time-Dependent Density-Functional Theory: Concepts and Applications}, - publisher = {OUP Oxford}, - year = {2011} -} + Author = {Carsten A. Ullrich}, + Publisher = {OUP Oxford}, + Title = {Time-Dependent Density-Functional Theory: Concepts and Applications}, + Year = {2011}} -% Ensemble KS theory @article{UllKoh-PRL-01, -author = {C. A. Ullrich and W. Kohn}, -journal = {Phys. Rev. Lett.}, -volume = {87}, -pages = {093001}, -year = {2001} -} + Author = {C. A. Ullrich and W. Kohn}, + Journal = {Phys. Rev. Lett.}, + Pages = {093001}, + Volume = {87}, + Year = {2001}} -% Efficient Newton otpimization method for Jastrow @article{UmrFil-PRL-05, -author = {C. J. Umrigar and C. Filippi}, -title = "{Energy and variance optimization of many-body wave functions}", -year = {2005}, -journal = {Phys. Rev. Lett.}, -volume = {94}, -pages = {150201}, -} + Author = {C. J. Umrigar and C. Filippi}, + Journal = {Phys. Rev. Lett.}, + Pages = {150201}, + Title = {{Energy and variance optimization of many-body wave functions}}, + Volume = {94}, + Year = {2005}} @misc{UmrFil-PRL-05-note, - note = {The convergence in 2 iterations, mentioned near the end of Ref.~\onlinecite{UmrFil-PRL-05} -was obtained using the correlated sampling adjustment of $a_\diag$ and the TU Hessian.} -} + Note = {The convergence in 2 iterations, mentioned near the end of Ref.~\onlinecite{UmrFil-PRL-05} was obtained using the correlated sampling adjustment of $a_\diag$ and the TU Hessian.}} -% KS potentials by quantum monte-carlo methods @incollection{UmrGon-INC-93, - author = {C. J. Umrigar and X. Gonze}, - title = {}, - booktitle = {High Performance Computing and its Application to the Physical Sciences, Proceedings of the Mardi Gras '93 Conference}, - publisher = {World Scientific}, - address = {Singapore}, - editor = {D. A. Browne {\it et al.}}, - pages = {}, - year = {1993} - } + Address = {Singapore}, + Author = {C. J. Umrigar and X. Gonze}, + Booktitle = {High Performance Computing and its Application to the Physical Sciences, Proceedings of the Mardi Gras '93 Conference}, + Editor = {D. A. Browne {\it et al.}}, + Publisher = {World Scientific}, + Year = {1993}} -% KS potentials for he series @article{UmrGon-PRA-94, - author = {C. J. Umrigar and X. Gonze}, - title = {}, - journal = {Phys. Rev. A}, - volume = {50}, - pages = {3827}, - year = {1994}, -} + Author = {C. J. Umrigar and X. Gonze}, + Journal = {Phys. Rev. A}, + Pages = {3827}, + Volume = {50}, + Year = {1994}} -% variance minimization @article{Umr-IJQC-89, - author = {C. J. Umrigar}, - title = {}, - journal = {Int. J. Quantum Chem.}, - pages = {217}, - year = {1989}, - volume = {{23}} -} + Author = {C. J. Umrigar}, + Journal = {Int. J. Quantum Chem.}, + Pages = {217}, + Volume = {{23}}, + Year = {1989}} -% Accelarated Metropolis @incollection{Umr-INC-99, - author = {C. J. Umrigar}, - title = {}, - booktitle = {Quantum Monte Carlo Methods in Physics and Chemistry}, - series = {NATO ASI Ser. C 525}, - publisher = {Kluwer}, - address = {Dordrecht}, - editor = {M. P. Nightingale and C. J. Umrigar}, - pages = {129}, - year = {1999} - } + Address = {Dordrecht}, + Author = {C. J. Umrigar}, + Booktitle = {Quantum Monte Carlo Methods in Physics and Chemistry}, + Editor = {M. P. Nightingale and C. J. Umrigar}, + Pages = {129}, + Publisher = {Kluwer}, + Series = {NATO ASI Ser. C 525}, + Year = {1999}} -% DMC algorithm @article{UmrNigRun-JCP-93, -author = {C. J. Umrigar and M. P. Nightingale and K. J. Runge}, -title = "{A diffusion Monte Carlo algorithm with very small time-step errors}", -year = {1993}, -journal = {J. Chem. Phys.}, -volume = {99}, -pages = {2865}, -} + Author = {C. J. Umrigar and M. P. Nightingale and K. J. Runge}, + Journal = {J. Chem. Phys.}, + Pages = {2865}, + Title = {{A diffusion Monte Carlo algorithm with very small time-step errors}}, + Volume = {99}, + Year = {1993}} -% Accelerated Metropolis @article{Umr-PRL-93, -author = {C. J. Umrigar}, -title = "{Accelerated Metropolis method}", -year = {1993}, -journal = {Phys. Rev. Lett.}, -volume = {71}, -pages = {408}, -} + Author = {C. J. Umrigar}, + Journal = {Phys. Rev. Lett.}, + Pages = {408}, + Title = {{Accelerated Metropolis method}}, + Volume = {71}, + Year = {1993}} @incollection{UmrSavGon-INC-98, -year={1998}, -booktitle={Electronic Density Functional Theory}, -editor={Dobson, John F. and Vignale, Giovanni and Das, Mukunda P.}, -doi={10.1007/978-1-4899-0316-7_12}, -title={Are Unoccupied Kohn-Sham Eigenvalues Related to Excitation Energies?}, -publisher={Springer US}, -author={Umrigar, C.J. and Savin, A. and Gonze, Xavier}, -pages={167-176} -} -% PRL, linear method + systematic elimination of fixed-node error -@article{UmrTouFilSorHen-PRL-07, - author = {C. J. Umrigar and J. Toulouse and C. Filippi and S. Sorella and R. G. Hennig}, - title = {Alleviation of the Fermion-sign problem by optimization of many-body wave functions}, - journal = {Phys. Rev. Lett.}, - volume = {98}, - pages = {110201}, - year = {2007} -} + Author = {Umrigar, C.J. and Savin, A. and Gonze, Xavier}, + Booktitle = {Electronic Density Functional Theory}, + Doi = {10.1007/978-1-4899-0316-7_12}, + Editor = {Dobson, John F. and Vignale, Giovanni and Das, Mukunda P.}, + Pages = {167-176}, + Publisher = {Springer US}, + Title = {Are Unoccupied Kohn-Sham Eigenvalues Related to Excitation Energies?}, + Year = {1998}, + Bdsk-Url-1 = {https://doi.org/10.1007/978-1-4899-0316-7_12}} @misc{Umr-UNP-XXb, - author = {C. J. Umrigar}, - note = {unpublished} -} + Author = {C. J. Umrigar}, + Note = {unpublished}} @misc{Umr-UNP-XX, - author = {C. J. Umrigar}, - note = {unpublished} -} + Author = {C. J. Umrigar}, + Note = {unpublished}} @misc{Umr-UNP-XX_fr, - author = {C. J. Umrigar}, - note = {non publié} -} + Author = {C. J. Umrigar}, + Note = {non publi{\'e}}} -% variance minimization @incollection{UmrWilWil-INC-88, - author = {C. J. Umrigar and K. G. Wilson and J. W. Wilkins}, - title = {}, - booktitle = {Computer Simulation Studies in Condensed Matter Physics: Recent Developments}, - publisher = {Springer}, - address = {Berlin}, - editor = {D. P. Landau and K. K. Mon and H. B. Sch\"uttler}, - year = {1988} - } + Address = {Berlin}, + Author = {C. J. Umrigar and K. G. Wilson and J. W. Wilkins}, + Booktitle = {Computer Simulation Studies in Condensed Matter Physics: Recent Developments}, + Editor = {D. P. Landau and K. K. Mon and H. B. Sch\"uttler}, + Publisher = {Springer}, + Year = {1988}} -% variance miminization @article{UmrWilWil-PRL-88, -author = {C. J. Umrigar and K. G. Wilson and J. W. Wilkins}, -title = "{Optimized trial wave functions for quantum Monte Carlo calculations}", -year = {1988}, -journal = {Phys. Rev. Lett.}, -volume = {60}, -pages = {1719} -} + Author = {C. J. Umrigar and K. G. Wilson and J. W. Wilkins}, + Journal = {Phys. Rev. Lett.}, + Pages = {1719}, + Title = {{Optimized trial wave functions for quantum Monte Carlo calculations}}, + Volume = {60}, + Year = {1988}} -% dielectric function @article{UtsIch-PRB-80a, - author = {K. Utsumi and S. Ichimaru}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{22}}, - pages = {1522}, - year = {1980}, -} + Author = {K. Utsumi and S. Ichimaru}, + Journal = {Phys. Rev. B}, + Pages = {1522}, + Volume = {{22}}, + Year = {1980}} -% local-field factor @article{UtsIch-PRB-80, - author = {K. Utsumi and S. Ichimaru}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{22}}, - pages = {5203}, - year = {1980}, -} + Author = {K. Utsumi and S. Ichimaru}, + Journal = {Phys. Rev. B}, + Pages = {5203}, + Volume = {{22}}, + Year = {1980}} -% Functional with ensemble @article{Val-JCP-80a, -author = {S. M. Valone}, -title = {}, -journal = {J. Chem. Phys.}, -volume = {73}, -pages = {4653}, -year = {1980} -} + Author = {S. M. Valone}, + Journal = {J. Chem. Phys.}, + Pages = {4653}, + Volume = {73}, + Year = {1980}} -% local-field factor @article{VasSin-PRB-72, - author = {P. Vashista and K.S. Singwi}, - title = {}, - journal = {Phys. Rev. B}, - volume = {{6}}, - pages = {875}, - year = {1972}, -} + Author = {P. Vashista and K.S. Singwi}, + Journal = {Phys. Rev. B}, + Pages = {875}, + Volume = {{6}}, + Year = {1972}} -%Clementi's atomic calculation @article{VeiCle-JCP-69, - author = {A. Veillard and E. Clementi}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {2415}, - year = {1969}, - volume = {{49}} -} + Author = {A. Veillard and E. Clementi}, + Journal = {J. Chem. Phys.}, + Pages = {2415}, + Volume = {{49}}, + Year = {1969}} @article{VitDelGor-JCP-05, -author = "{V. Vitale, F. Della Sala, and A. G\"orling}", -journal = {J. Chem. Phys.}, -volume = {122}, -pages = {244102}, -year = {2005} -} + Author = {{V. Vitale, F. 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Quantum Chem.}, - volume = {67}, - pages = {287}, - year = {1998} -} + Author = {W. Wu and A. Wu and Y. Mo and M. Lin and Q. Zhang}, + Journal = {Int. J. Quantum Chem.}, + Pages = {287}, + Volume = {67}, + Year = {1998}} -% @article{WuYan-JCP-02, - author = {Q. Wu and W. Yang}, - journal = {J. Chem. Phys.}, - pages = {515}, - year = {2002}, - volume = {116} -} + Author = {Q. Wu and W. Yang}, + Journal = {J. Chem. Phys.}, + Pages = {515}, + Volume = {116}, + Year = {2002}} -% Optimization of potential @article{WuYan-JCP-03, -author = {Qin Wu and Weitao Yang}, -title = {A direct optimization method for calculating density functionals and exchange--correlation potentials from electron densities}, -year = {2003}, -journal = {J. Chem. Phys.}, -volume = {118}, -number = {6}, -pages = {2498-2509}, -} - - - - + Author = {Qin Wu and Weitao Yang}, + Journal = {J. Chem. Phys.}, + Number = {6}, + Pages = {2498-2509}, + Title = {A direct optimization method for calculating density functionals and exchange--correlation potentials from electron densities}, + Volume = {118}, + Year = {2003}} @article{xantheas:8054, -author = {Sotiris S. Xantheas and Gregory J. Atchity and Stephen T. Elbert and Klaus Ruedenberg}, -collaboration = {}, -title = {Potential energy surfaces of ozone. I}, -publisher = {AIP}, -year = {1991}, -journal = {The Journal of Chemical Physics}, -volume = {94}, -number = {12}, -pages = {8054-8069}, -keywords = {OZONE; ELECTRONIC STRUCTURE; POTENTIAL ENERGY; SELF–CONSISTENT FIELD; CONFIGURATION INTERACTION; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY}, -url = {http://link.aip.org/link/?JCP/94/8054/1} -} - - + Author = {Sotiris S. Xantheas and Gregory J. Atchity and Stephen T. Elbert and Klaus Ruedenberg}, + Journal = {The Journal of Chemical Physics}, + Keywords = {OZONE; ELECTRONIC STRUCTURE; POTENTIAL ENERGY; SELF–CONSISTENT FIELD; CONFIGURATION INTERACTION; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY}, + Number = {12}, + Pages = {8054-8069}, + Publisher = {AIP}, + Title = {Potential energy surfaces of ozone. I}, + Url = {http://link.aip.org/link/?JCP/94/8054/1}, + Volume = {94}, + Year = {1991}, + Bdsk-Url-1 = {http://link.aip.org/link/?JCP/94/8054/1}} @article{YamKocTen-JCP-07, -author = {D. Yamaki and H. Koch and S. Ten-no}, -journal = {J. Chem. Phys.}, -volume = {127}, -pages = {144104}, -year = {2007} -} + Author = {D. Yamaki and H. Koch and S. Ten-no}, + Journal = {J. Chem. Phys.}, + Pages = {144104}, + Volume = {127}, + Year = {2007}} -% @article{YamNakUkaTakYam-IJQC-06, - author = {S. Yamanaka and K. Nakata and T. Ukai and T. Takada and K. Yamaguchi}, - title = {Multireference Density Functional Theory With Orbital-Dependent Correlation Corrections}, - journal = {Int. J. Quantum Chem.}, - pages = {3312}, - volume = {106}, - year = {2006} -} + Author = {S. Yamanaka and K. Nakata and T. Ukai and T. Takada and K. Yamaguchi}, + Journal = {Int. J. Quantum Chem.}, + Pages = {3312}, + Title = {Multireference Density Functional Theory With Orbital-Dependent Correlation Corrections}, + Volume = {106}, + Year = {2006}} -% potential functionals @article{YanAyeWu-PRL-04, -author = {Weitao Yang and Paul W. Ayers and Qin Wu}, -title = {}, -year = {2003}, -journal = {Phys. Rev. Lett.}, -volume = {92}, -pages = {146404}, -} + Author = {Weitao Yang and Paul W. Ayers and Qin Wu}, + Journal = {Phys. Rev. Lett.}, + Pages = {146404}, + Volume = {92}, + Year = {2003}} @article{YanCohMor-JCP-12, -author = { Weitao Yang and Aron J. Cohen and Paula Mori-S\'anchez}, -journal = {J. Chem. Phys.}, -volume = {136}, -pages = {204111}, -year = {2012} -} + Author = {Weitao Yang and Aron J. Cohen and Paula Mori-S\'anchez}, + Journal = {J. Chem. Phys.}, + Pages = {204111}, + Volume = {136}, + Year = {2012}} @article{YanFaaBur-JCP-09, -author = "{Z.-h. Yang, M. van Faassen, and K. Burke}", -journal = {J. Chem. Phys.}, -volume = {131}, -pages = {114308}, -year = {2009} -} + Author = {{Z.-h. Yang, M. van Faassen, and K. Burke}}, + Journal = {J. Chem. Phys.}, + Pages = {114308}, + Volume = {131}, + Year = {2009}} -% @article{YanHarHan-MP-05, - author = {T. Yanai and R. J. Harrison and N. C. Handy}, - title = {}, - journal = {Mol. Phys.}, - volume = {103}, - pages = {413}, - year = {2005} -} + Author = {T. Yanai and R. J. Harrison and N. C. Handy}, + Journal = {Mol. Phys.}, + Pages = {413}, + Volume = {103}, + Year = {2005}} -%Generalized adiabatic connection @article{Yan-JCP-98, - author = {W. Yang}, - title = {Generalized adiabatic connection in density functional theory}, - journal = {J. Chem. Phys.}, - pages = {10107}, - year = {1998}, - volume = {{109}} -} + Author = {W. Yang}, + Journal = {J. Chem. Phys.}, + Pages = {10107}, + Title = {Generalized adiabatic connection in density functional theory}, + Volume = {{109}}, + Year = {1998}} @article{YanMorCoh-JCP-13, - author = {W. Yang and P. Mori-S{\'a}nchez and A. J. Cohen}, - journal = {J. Chem. Phys.}, - volume = {139}, - pages = {104114}, - year = {2013} -} + Author = {W. Yang and P. Mori-S{\'a}nchez and A. J. Cohen}, + Journal = {J. Chem. Phys.}, + Pages = {104114}, + Volume = {139}, + Year = {2013}} -@ARTICLE{YanPerKur-PRB-00, - author = {Yan, Z. and Perdew, J. P. and Kurth, S.}, - title = {Density functional for short-range correlation: Accuracy of the random-phase - approximation for isoelectronic energy changes}, - journal = {Phys. Rev. B.}, - year = {2000}, - volume = {61}, - pages = {16430-16439} -} +@article{YanPerKur-PRB-00, + Author = {Yan, Z. and Perdew, J. P. and Kurth, S.}, + Journal = {Phys. Rev. B.}, + Pages = {16430-16439}, + Title = {Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes}, + Volume = {61}, + Year = {2000}} -%CAP-B3LYP: (SR DFT echange + LR HF exchange) + (DFT + HF) @article{YanTewHan-CPL-04, - author = {Takeshi Yanai and David P. Tew and Nicholas C. Handy}, - title = {}, - journal = {Chem. Phys. Lett.}, - volume = {393}, - pages = {51}, - year = {2004}, -} + Author = {Takeshi Yanai and David P. Tew and Nicholas C. Handy}, + Journal = {Chem. Phys. Lett.}, + Pages = {51}, + Volume = {393}, + Year = {2004}} -% @article{YanWu-PRL-02, -author = {Weitao Yang and Qin Wu}, -title = {Direct Method for Optimized Effective Potentials in Density-Functional Theory}, -year = {2002}, -journal = {Phys. Rev. Lett.}, -volume = {89}, -pages = {143002} -} + Author = {Weitao Yang and Qin Wu}, + Journal = {Phys. Rev. Lett.}, + Pages = {143002}, + Title = {Direct Method for Optimized Effective Potentials in Density-Functional Theory}, + Volume = {89}, + Year = {2002}} @article{YanZhaAye-PRL-00, -author = {Weitao Yang and Yingkai Zhang and Paul W. Ayers}, -journal = {Phys. Rev. Lett.}, -volume = {84}, -pages = {5172}, -year = {2000} -} + Author = {Weitao Yang and Yingkai Zhang and Paul W. Ayers}, + Journal = {Phys. Rev. Lett.}, + Pages = {5172}, + Volume = {84}, + Year = {2000}} -% augmented Hessian in MCSCF @article{Yar-CPL-81, - author = {D. R. Yarkony}, - journal = {Chem. Phys. Lett.}, - volume = {77}, - pages = {634}, - year = {1981} -} + Author = {D. R. Yarkony}, + Journal = {Chem. Phys. Lett.}, + Pages = {634}, + Volume = {77}, + Year = {1981}} -% LDA for Density-matrix functional theory @article{Yas-PRL-02, -author = {Koji Yasuda}, -title = {Local Approximation of the Correlation Energy Functional in the Density Matrix Functional Theory}, -publisher = {APS}, -year = {2002}, -journal = {Physical Review Letters}, -volume = {88}, -number = {5}, -eid = {053001}, -numpages = {4}, -pages = {053001}, -keywords = {density functional theory; electron density; electron correlations; Schrodinger equation; scaling phenomena; electron gas}, -url = {http://link.aps.org/abstract/PRL/v88/e053001} -} + Author = {Koji Yasuda}, + Eid = {053001}, + Journal = {Physical Review Letters}, + Keywords = {density functional theory; electron density; electron correlations; Schrodinger equation; scaling phenomena; electron gas}, + Number = {5}, + Numpages = {4}, + Pages = {053001}, + Publisher = {APS}, + Title = {Local Approximation of the Correlation Energy Functional in the Density Matrix Functional Theory}, + Url = {http://link.aps.org/abstract/PRL/v88/e053001}, + Volume = {88}, + Year = {2002}, + Bdsk-Url-1 = {http://link.aps.org/abstract/PRL/v88/e053001}} - - -% MCSCF with exp(S) exp(k) @article{YeaJor-JCP-79, - author = {D. L. Yeager and P. J{\o}rgensen}, - title = {}, - journal = {J. Chem. Phys.}, - pages = {755}, - year = {1979}, - volume = {{71}} -} + Author = {D. L. Yeager and P. J{\o}rgensen}, + Journal = {J. Chem. Phys.}, + Pages = {755}, + Volume = {{71}}, + Year = {1979}} -% VB+DFT @article{YinSuCheShaWu-JCTC-12, - author = {F. Ying and P. Su and Z. Chen and S. Shaik and W. Wu}, - journal = {J. Chem. Theory Comput.}, - volume = {8}, - pages = {1608}, - year = {2012} -} -% + Author = {F. Ying and P. Su and Z. Chen and S. Shaik and W. Wu}, + Journal = {J. Chem. Theory Comput.}, + Pages = {1608}, + Volume = {8}, + Year = {2012}} + @article{Yu-IJQC-13, - author = {F. Yu}, - journal = {Int. J. Quantum Chem.}, - volume = {113}, - pages = {2355}, - year = {2013} -} + Author = {F. Yu}, + Journal = {Int. J. Quantum Chem.}, + Pages = {2355}, + Volume = {113}, + Year = {2013}} @article{ZahLeaGor-JCP-13, -author = {F. Zahariev and S. S. Leang and M. S. Gordon}, -journal = {J. Chem. Phys.}, -volume = {138}, -pages = {244108}, -year = {2013} -} + Author = {F. Zahariev and S. S. Leang and M. S. Gordon}, + Journal = {J. Chem. Phys.}, + Pages = {244108}, + Volume = {138}, + Year = {2013}} -% review on linear scaling methods @book{ZalPapMezLes-BOOK-11, - author = {}, - title = {Linear-Scaling Techniques in Computational Chemistry and Physics}, - series = {Challenges and Advances in Computational Chemistry and Physics Vol. 13}, - year = {2011}, - publisher = {Springer}, - address = {Netherlands}, - editor = {R. Zalesny and M. G. Papadopoulos and P. G. Mezey and J. Leszczynski} -} + Address = {Netherlands}, + Editor = {R. Zalesny and M. G. Papadopoulos and P. G. Mezey and J. Leszczynski}, + Publisher = {Springer}, + Series = {Challenges and Advances in Computational Chemistry and Physics Vol. 13}, + Title = {Linear-Scaling Techniques in Computational Chemistry and Physics}, + Year = {2011}} -@ARTICLE{ZanSov-PRA-80, - author = {A. Zangwill and P. Soven}, - journal = {Phys. Rev. A}, - volume = {21}, - pages = {1561}, - year = {1980} -} +@article{ZanSov-PRA-80, + Author = {A. Zangwill and P. Soven}, + Journal = {Phys. Rev. A}, + Pages = {1561}, + Volume = {21}, + Year = {1980}} @article{ZapLupTou-JCP-19, - author = {F. Zapata and E. Luppi and J. Toulouse}, - title = {Linear-response range-separated density-functional theory for atomic photoexcitation and photoionization spectra}, - journal = {J. Chem. Phys.}, - volume = {150}, - pages = {234104}, - year = {2019}, - doi = {10.1063/1.5096037} -} -@misc{ZapLupTou-JJJ-XX-note, - note = {Contrary to our Fig. \ref{Hespectra}a, the TDLDA spectrum of the He atom shown in Fig. 6 of Ref.~\onlinecite{WasMaiBur-PRL-03} has a larger maximum than the LDA spectrum. This discrepancy is due to the fact that the TDLDA spectrum shown in Ref.~\onlinecite{WasMaiBur-PRL-03} comes in fact from Ref.~\onlinecite{SteDecGor-JCP-01} where it was calculated by replacing the LDA 1s orbital energy by the opposite of the exact ionization energy. We have checked that this results not only in an energy shift of the spectrum but also to larger oscillator strengths. The true TDLDA spectrum of the He atom is thus the one shown in the present Fig. \ref{Hespectra}a.} -} -% vdW + Author = {F. Zapata and E. Luppi and J. Toulouse}, + Doi = {10.1063/1.5096037}, + Journal = {J. Chem. Phys.}, + Pages = {234104}, + Title = {Linear-response range-separated density-functional theory for atomic photoexcitation and photoionization spectra}, + Volume = {150}, + Year = {2019}, + Bdsk-Url-1 = {https://doi.org/10.1063/1.5096037}} + @article{ZarKoh-PRB-76, - author = {E. Zaremba and W. Kohn}, - journal = {Phys. Rev. B}, - volume = {13}, - pages = {2270}, - year = {1976} -} + Author = {E. Zaremba and W. Kohn}, + Journal = {Phys. Rev. B}, + Pages = {2270}, + Volume = {13}, + Year = {1976}} -% LDA for erfc @article{ZecGorMorBac-PRB-04, -author = {Lorenzo Zecca and Paola Gori-Giorgi and Saverio Moroni and Giovanni B. Bachelet}, -title = {Local density functional for the short-range part of the electron-electron interaction}, -publisher = {APS}, -year = {2004}, -journal = {Phys. Rev. B}, -volume = {70}, -number = {20}, -pages = {205127}, -keywords = {density functional theory; Monte Carlo methods; ground states; electron gas; electron density; electron correlations}, -} + Author = {Lorenzo Zecca and Paola Gori-Giorgi and Saverio Moroni and Giovanni B. Bachelet}, + Journal = {Phys. Rev. B}, + Keywords = {density functional theory; Monte Carlo methods; ground states; electron gas; electron density; electron correlations}, + Number = {20}, + Pages = {205127}, + Publisher = {APS}, + Title = {Local density functional for the short-range part of the electron-electron interaction}, + Volume = {70}, + Year = {2004}} -% DOSD @article{ZeiMea-MP-77, - author = {G. D. Zeiss and W. J. Meath}, - journal = {Mol. Phys.}, - volume = {33}, - pages = {1155}, - year = {1977} -} + Author = {G. D. Zeiss and W. J. Meath}, + Journal = {Mol. Phys.}, + Pages = {1155}, + Volume = {33}, + Year = {1977}} @article{ZhaBur-PRA-04, - author = {F. Zhang and K. Burke}, - journal = {Phys. Rev. A}, - volume = {69}, - pages = {052510}, - year = {2004} -} - + Author = {F. Zhang and K. Burke}, + Journal = {Phys. Rev. A}, + Pages = {052510}, + Volume = {69}, + Year = {2004}} @article{ZhaLuoXu-JCP-10b, - author = {I. Y. Zhang and Y. Luo and X. Xu}, - journal = {J. Chem. Phys.}, - volume = {133}, - pages = {104105}, - year = {2010} -} - + Author = {I. Y. Zhang and Y. Luo and X. Xu}, + Journal = {J. Chem. Phys.}, + Pages = {104105}, + Volume = {133}, + Year = {2010}} @article{ZhaLuoXu-JCP-10, - author = {I. Y. Zhang and Y. Luo and X. Xu}, - journal = {J. Chem. Phys.}, - volume = {132}, - pages = {194105}, - year = {2010} -} + Author = {I. Y. Zhang and Y. Luo and X. Xu}, + Journal = {J. Chem. Phys.}, + Pages = {194105}, + Volume = {132}, + Year = {2010}} -% double hybrids as multicoefficient correlation methods @article{ZhaLynTru-JPCA-04, - author = {Y. Zhao and B. J. Lynch and D. G. Truhlar}, - journal = {J. Phys. Chem. A}, - volume = {108}, - pages = {4786}, - year = {2004} -} + Author = {Y. Zhao and B. J. Lynch and D. G. Truhlar}, + Journal = {J. Phys. Chem. A}, + Pages = {4786}, + Volume = {108}, + Year = {2004}} -% double hybrids as multicoefficient correlation method @article{ZhaLynTru-PCCP-05, - author = {Y. Zhao and B. J. Lynch and D. G. Truhlar}, - journal = {Phys. Chem. Chem. Phys.}, - volume = {7}, - pages = {43}, - year = {2005} -} + Author = {Y. Zhao and B. J. Lynch and D. G. Truhlar}, + Journal = {Phys. Chem. Chem. Phys.}, + Pages = {43}, + Volume = {7}, + Year = {2005}} -%Parr criterion @article{ZhaPar-PRA-92, - author = {Q. Zhao and R. G. Parr}, - title = {}, - journal = {Phys. Rev. A.}, - pages = {2337}, - year = {1992}, - volume = {{46}} -} + Author = {Q. Zhao and R. G. Parr}, + Journal = {Phys. Rev. A.}, + Pages = {2337}, + Volume = {{46}}, + Year = {1992}} -% @article{ZhaSchTru-JCTC-06, - author = {Y. Zhao and N. E. Schultz and D. G. Truhlar}, - journal = {J. Chem. Theory Comput.}, - volume = {2}, - pages = {364}, - year = {2006} -} + Author = {Y. Zhao and N. E. Schultz and D. G. Truhlar}, + Journal = {J. Chem. Theory Comput.}, + Pages = {364}, + Volume = {2}, + Year = {2006}} @article{ZhaSteYan-JCP-13, -abstract = {We present a dynamical second-order kernel for the Bethe-Salpeter equation to calculate electronic excitation energies. The derivation takes explicitly the functional derivative of the exact second-order self energy with respect to the one-particle Green's function. It includes naturally a frequency dependence, going beyond the adiabatic approximation. Perturbative calculations under the Tamm-Dancoff approximation, using the configuration interaction singles (CIS) eigenvectors, reveal an appreciable improvement over CIS, time-dependent Hartree-Fock, and adiabatic time-dependent density functional theory results. The perturbative results also compare well with equation-of-motion coupled-cluster and experimental results.}, -author = {Zhang, Du and Steinmann, Stephan N and Yang, Weitao}, -journal = {J. Chem. Phys.}, -month = oct, -number = {15}, -pages = {154109}, -pmid = {24160502}, -publisher = {American Institute of Physics}, -title = {{Dynamical second-order Bethe-Salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation.}}, -volume = {139}, -year = {2013} -} + Abstract = {We present a dynamical second-order kernel for the Bethe-Salpeter equation to calculate electronic excitation energies. The derivation takes explicitly the functional derivative of the exact second-order self energy with respect to the one-particle Green's function. It includes naturally a frequency dependence, going beyond the adiabatic approximation. Perturbative calculations under the Tamm-Dancoff approximation, using the configuration interaction singles (CIS) eigenvectors, reveal an appreciable improvement over CIS, time-dependent Hartree-Fock, and adiabatic time-dependent density functional theory results. The perturbative results also compare well with equation-of-motion coupled-cluster and experimental results.}, + Author = {Zhang, Du and Steinmann, Stephan N and Yang, Weitao}, + Journal = {J. Chem. Phys.}, + Month = oct, + Number = {15}, + Pages = {154109}, + Pmid = {24160502}, + Publisher = {American Institute of Physics}, + Title = {{Dynamical second-order Bethe-Salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation.}}, + Volume = {139}, + Year = {2013}} @article{ZhaSuBreAdaXu-JCP-12, -author = {I. Y. Zhang and N. Q. Su and E. A. G. Br\'emond and C. Adamo}, -journal = {J. Chem. Phys.}, -volume = {136}, -pages = {174103}, -year = {2012} -} + Author = {I. Y. Zhang and N. Q. Su and E. A. G. Br\'emond and C. Adamo}, + Journal = {J. Chem. Phys.}, + Pages = {174103}, + Volume = {136}, + Year = {2012}} -% @article{ZhaTru-JCTC-07, - author = {Y. Zhao and D. G. Truhlar}, - title = {Density Functionals for Noncovalent Interaction Energies of Biological Importance}, - journal = {J. Chem. Theory Comput.}, - volume = {3}, - pages = {289}, - year = {2007} -} + Author = {Y. Zhao and D. G. Truhlar}, + Journal = {J. Chem. Theory Comput.}, + Pages = {289}, + Title = {Density Functionals for Noncovalent Interaction Energies of Biological Importance}, + Volume = {3}, + Year = {2007}} @article{ZhaTru-TCA-08, - author = {Y. Zhao and D. G. Truhlar}, - journal = {Theor. Chem. Acc.}, - volume = {120}, - pages = {215}, - year = {2008} -} + Author = {Y. Zhao and D. G. Truhlar}, + Journal = {Theor. Chem. Acc.}, + Pages = {215}, + Volume = {120}, + Year = {2008}} -% doubly hybrids @article{ZhaWuXu-CC-10, - author = {I. Y. Zhang and J. Wu and X. Xu}, - journal = {Chem. Commun.}, - volume = {46}, - pages = {3057}, - year = {2010} -} + Author = {I. Y. Zhang and J. Wu and X. Xu}, + Journal = {Chem. Commun.}, + Pages = {3057}, + Volume = {46}, + Year = {2010}} -% doubly hybrids @article{ZhaXuGod-PNAS-09, - author = "{Y. Zhang, X. Xu and W. A. Goddard III}", - journal = {Proc. Natl. Acad. Sci. U.S.A.}, - volume = {106}, - pages = {4963}, - year = {2009} -} + Author = {{Y. Zhang, X. Xu and W. A. Goddard III}}, + Journal = {Proc. Natl. Acad. Sci. U.S.A.}, + Pages = {4963}, + Volume = {106}, + Year = {2009}} -% doubly hybrids @article{ZhaXuGod-PNAS-09_fr, - author = "{Y. Zhang, X. Xu et W. A. Goddard III}", - journal = {Proc. Natl. Acad. Sci. U.S.A.}, - volume = {106}, - pages = {4963}, - year = {2009} -} + Author = {{Y. Zhang, X. Xu et W. A. Goddard III}}, + Journal = {Proc. Natl. Acad. Sci. U.S.A.}, + Pages = {4963}, + Volume = {106}, + Year = {2009}} -% review doubly hybrid DFT @article{ZhaXu-IRPC-11, - author = {I. Y. Zhang and X. Xu}, - journal = {Int. Rev. Phys. Chem.}, - volume = {30}, - pages = {115}, - year = {2011} -} + Author = {I. Y. Zhang and X. Xu}, + Journal = {Int. Rev. Phys. Chem.}, + Pages = {115}, + Volume = {30}, + Year = {2011}} -% @article{ZhaXu-JPCL-13, - author = {I. Y. Zhang and X. Xu}, - journal = {J. Phys. Chem. Lett.}, - volume = {4}, - pages = {1669}, - year = {2013} -} + Author = {I. Y. Zhang and X. Xu}, + Journal = {J. Phys. Chem. Lett.}, + Pages = {1669}, + Volume = {4}, + Year = {2013}} -% doubly hybrids @article{ZhaXuJunGod-PNAS-11, - author = "{I. Y. Zhang, X. Xu, Y. Jung, and W. A. Goddard III}", - journal = {Proc. Natl. Acad. Sci. U.S.A.}, - volume = {108}, - pages = {19896}, - year = {2011} -} + Author = {{I. Y. Zhang, X. Xu, Y. Jung, and W. A. Goddard III}}, + Journal = {Proc. Natl. Acad. Sci. U.S.A.}, + Pages = {19896}, + Volume = {108}, + Year = {2011}} @article{ZhaYan-JCP-98, - author = {Y. Zhang and W. Yang}, - journal = {J. Chem. Phys.}, - volume = {109}, - pages = {2604}, - year = {1998} -} + Author = {Y. Zhang and W. Yang}, + Journal = {J. Chem. Phys.}, + Pages = {2604}, + Volume = {109}, + Year = {1998}} -% DBH24 @article{ZheZhaTru-JCTC-07, - author = {J. Zheng and Y. Zhao and D. G. Truhlar}, - journal = {J. Chem. Theory Comput.}, - pages = {569}, - year = {2007}, - volume = {3} -} + Author = {J. Zheng and Y. Zhao and D. G. Truhlar}, + Journal = {J. Chem. Theory Comput.}, + Pages = {569}, + Volume = {3}, + Year = {2007}} -% DBH24/08 @article{ZheZhaTru-JCTC-09, - author = {J. Zheng and Y. Zhao and D. G. Truhlar}, - journal = {J. Chem. Theory Comput.}, - volume = {5}, - pages = {808}, - year = {2009} -} + Author = {J. Zheng and Y. Zhao and D. G. Truhlar}, + Journal = {J. Chem. Theory Comput.}, + Pages = {808}, + Volume = {5}, + Year = {2009}} -@ARTICLE{ZhoChu-PRA-09, - author = {Z. Zhou and S.-I. Chu}, - journal = {Phys. Rev. A}, - volume = {79}, - pages = {053412}, - year = {2009} -} +@article{ZhoChu-PRA-09, + Author = {Z. Zhou and S.-I. Chu}, + Journal = {Phys. Rev. A}, + Pages = {053412}, + Volume = {79}, + Year = {2009}} -@article{ZhuTouSavAng-JCP-10, -author = {Wuming Zhu and Julien Toulouse and Andreas Savin and J\'anos G. \'Angy\'an}, -title = {Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions}, -journal = {J. Chem. Phys.}, -volume = {132}, -pages = {244108}, -year = {2010} -} - -% RSH+RPAx on S22 -@misc{ZhuTouSavAng-JJJ-XX, - author = {W. Zhu and J. Toulouse and A. Savin and J. G. \'Angy\'an}, - title = {}, - journal = {}, - year = {}, - pages = {}, - volume = {}, - note = {unpublished} -} - -%analysis of the log(rs) from the point of view of the momentum distribution @article{ZieCio-PA-05, - author = {P. Ziesche and J. Cioslowski}, - title = {}, - journal = {Physica A}, - pages = {}, - year = {to appear}, - volume = {} -} + Author = {P. Ziesche and J. Cioslowski}, + Journal = {Physica A}, + Year = {to appear}} -% viriel theorem and Hellmann-Feynman theorem @article{Zie-JPC-80, - author = {P. Ziesche}, - journal = {J. Phys. C}, - pages = {3625}, - year = {1980}, - volume = {13} -} + Author = {P. Ziesche}, + Journal = {J. Phys. C}, + Pages = {3625}, + Volume = {13}, + Year = {1980}} -% CV-DFT @article{ZieSetKryAutWan-JCP-09, - author = {T. Ziegler and M. Seth and M. Krykunov and J. Autschbach and F. Wang}, - journal = {J. Chem. Phys.}, - volume = {130}, - pages = {154102}, - year = {2009} -} + Author = {T. Ziegler and M. Seth and M. Krykunov and J. Autschbach and F. Wang}, + Journal = {J. Chem. Phys.}, + Pages = {154102}, + Volume = {130}, + Year = {2009}} -%DFT-D @article{ZimParKou-JCP-04, - author = {U. Zimmerli and M. Parrinello and P. Koumoutsakos}, - journal = {J. Chem. Phys.}, - volume = {120}, - pages = {2693}, - year = {2004} -} + Author = {U. Zimmerli and M. Parrinello and P. Koumoutsakos}, + Journal = {J. Chem. Phys.}, + Pages = {2693}, + Volume = {120}, + Year = {2004}} @article{ZimTouZhaMusUmr-JCP-09, -author = {P. M. Zimmerman and J. Toulouse and Z. Zhang and C. B. Musgrave and C. J. Umrigar}, -title = {Excited states of methylene from quantum Monte Carlo}, -journal = {J. Chem. Phys.}, -volume = {131}, -pages = {124103}, -year = {2009} -} + Author = {P. M. Zimmerman and J. Toulouse and Z. Zhang and C. B. Musgrave and C. J. Umrigar}, + Journal = {J. Chem. Phys.}, + Pages = {124103}, + Title = {Excited states of methylene from quantum Monte Carlo}, + Volume = {131}, + Year = {2009}} @article{ZucPodMosJezSza-JCP-08, -author = {P. S. Zuchowski and R. Podeszwa and R. Moszynski and B. Jeziorski and K. Szalewicz}, -title = "{Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes}", -journal = {J. Chem. Phys.}, -volume = {129}, -pages = {084101}, -year = {2008} -} - + Author = {P. S. Zuchowski and R. Podeszwa and R. Moszynski and B. Jeziorski and K. Szalewicz}, + Journal = {J. Chem. Phys.}, + Pages = {084101}, + Title = {{Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes}}, + Volume = {129}, + Year = {2008}} diff --git a/Notebooks/GW100.nb b/Notebooks/GW100.nb index 4a3f67a..29f353d 100644 --- a/Notebooks/GW100.nb +++ b/Notebooks/GW100.nb @@ -10,10 +10,10 @@ NotebookFileLineBreakTest NotebookFileLineBreakTest NotebookDataPosition[ 158, 7] -NotebookDataLength[ 12050208, 215553] -NotebookOptionsPosition[ 12034946, 215255] -NotebookOutlinePosition[ 12035438, 215275] -CellTagsIndexPosition[ 12035395, 215272] +NotebookDataLength[ 12570938, 221313] +NotebookOptionsPosition[ 12555823, 221018] +NotebookOutlinePosition[ 12556315, 221038] +CellTagsIndexPosition[ 12556272, 221035] WindowFrame->Normal*) (* Beginning of Notebook Content *) @@ -31,7 +31,7 @@ Cell[BoxData[ InitializationCell->True, CellChangeTimes->{{3.7208031947801647`*^9, 3.7208032000677156`*^9}, { 3.7208034541742477`*^9, 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Appearance -> None, BaseStyle -> {}, @@ -131684,8 +134962,9 @@ XCV10EIU/3L+Uzm30XaO5szeU3afvd/M39/v+W9zWp9k "ColorSwatchGraphics", AspectRatio -> 1, Frame -> True, FrameStyle -> RGBColor[0.6666666666666666, 0., 0.], FrameTicks -> None, PlotRangePadding -> None, ImageSize -> - Dynamic[{Automatic, 1.35 CurrentValue["FontCapHeight"]/ - AbsoluteCurrentValue[Magnification]}]], + Dynamic[{Automatic, + 1.35 (CurrentValue["FontCapHeight"]/AbsoluteCurrentValue[ + Magnification])}]], StyleBox[ RowBox[{"RGBColor", "[", RowBox[{"1", ",", "0", ",", "0"}], "]"}], NumberMarks -> @@ -131730,8 +135009,9 @@ XCV10EIU/3L+Uzm30XaO5szeU3afvd/M39/v+W9zWp9k "ColorSwatchGraphics", AspectRatio -> 1, Frame -> True, FrameStyle -> RGBColor[0., 0., 0.6666666666666666], FrameTicks -> None, PlotRangePadding -> None, ImageSize -> - Dynamic[{Automatic, 1.35 CurrentValue["FontCapHeight"]/ - AbsoluteCurrentValue[Magnification]}]], + Dynamic[{Automatic, + 1.35 (CurrentValue["FontCapHeight"]/AbsoluteCurrentValue[ + 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Magnification])}]], StyleBox[ RowBox[{"GrayLevel", "[", "0", "]"}], NumberMarks -> False]], Appearance -> None, BaseStyle -> {}, @@ -153152,8 +157167,9 @@ XCV10EIU/3L+Uzm30XaO5szeU3afvd/M39/v+W9zWp9k "ColorSwatchGraphics", AspectRatio -> 1, Frame -> True, FrameStyle -> RGBColor[0.6666666666666666, 0., 0.], FrameTicks -> None, PlotRangePadding -> None, ImageSize -> - Dynamic[{Automatic, 1.35 CurrentValue["FontCapHeight"]/ - AbsoluteCurrentValue[Magnification]}]], + Dynamic[{Automatic, + 1.35 (CurrentValue["FontCapHeight"]/AbsoluteCurrentValue[ + Magnification])}]], StyleBox[ RowBox[{"RGBColor", "[", RowBox[{"1", ",", "0", ",", "0"}], "]"}], NumberMarks -> @@ -153198,8 +157214,9 @@ XCV10EIU/3L+Uzm30XaO5szeU3afvd/M39/v+W9zWp9k "ColorSwatchGraphics", AspectRatio -> 1, Frame -> True, FrameStyle -> RGBColor[0., 0., 0.6666666666666666], FrameTicks -> None, PlotRangePadding -> None, ImageSize -> - Dynamic[{Automatic, 1.35 CurrentValue["FontCapHeight"]/ - AbsoluteCurrentValue[Magnification]}]], 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ImageSize -> - Dynamic[{Automatic, 1.35 CurrentValue["FontCapHeight"]/ - AbsoluteCurrentValue[Magnification]}]], + Dynamic[{Automatic, + 1.35 (CurrentValue["FontCapHeight"]/AbsoluteCurrentValue[ + Magnification])}]], StyleBox[ RowBox[{"GrayLevel", "[", "0", "]"}], NumberMarks -> False]], Appearance -> None, BaseStyle -> {}, @@ -171120,8 +175717,9 @@ XCV10EIU/3L+Uzm30XaO5szeU3afvd/M39/v+W9zWp9k "ColorSwatchGraphics", AspectRatio -> 1, Frame -> True, FrameStyle -> RGBColor[0.6666666666666666, 0., 0.], FrameTicks -> None, PlotRangePadding -> None, ImageSize -> - Dynamic[{Automatic, 1.35 CurrentValue["FontCapHeight"]/ - AbsoluteCurrentValue[Magnification]}]], + Dynamic[{Automatic, + 1.35 (CurrentValue["FontCapHeight"]/AbsoluteCurrentValue[ + Magnification])}]], StyleBox[ RowBox[{"RGBColor", "[", RowBox[{"1", ",", "0", ",", "0"}], "]"}], NumberMarks -> @@ -171166,8 +175764,9 @@ XCV10EIU/3L+Uzm30XaO5szeU3afvd/M39/v+W9zWp9k "ColorSwatchGraphics", AspectRatio -> 1, Frame -> True, FrameStyle -> 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-> None, PlotRangePadding -> None, ImageSize -> - Dynamic[{Automatic, 1.35 CurrentValue["FontCapHeight"]/ - AbsoluteCurrentValue[Magnification]}]], + Dynamic[{Automatic, + 1.35 (CurrentValue["FontCapHeight"]/AbsoluteCurrentValue[ + Magnification])}]], StyleBox[ RowBox[{"GrayLevel", "[", "0", "]"}], NumberMarks -> False]], Appearance -> None, BaseStyle -> {}, @@ -178840,10 +183678,13 @@ HB3c99fKWjzXc/i8ISB7lrujgzEIBBs4nAGBLY4Q+o4BxDx9Jzgf5l4Yn2Xx JCvGo04Q8VlQ+U9ODt1er1hMBA0c1EF8LWcHE5D5l/Ucpnxji59h4+zwpnir 6O/Vug7o4QMACeONoQ== "]}], - FilledCurveBox[CompressedData[" -1:eJxTTMoPymNmYGBgBGIpIAaxQYAJSjNCxZjR2DA5BjQ2LjXUEifGXlLdSS31 -AJgXAjc= - "], CompressedData[" + + FilledCurveBox[{{{0, 2, 0}, {1, 3, 3}, {1, 3, 3}, {0, 1, 0}, { + 0, 1, 0}, {1, 3, 3}, {0, 1, 0}, {1, 3, 3}, {0, 1, 0}, {1, 3, + 3}, {0, 1, 0}, {1, 3, 3}, {0, 1, 0}, {0, 1, 0}, {0, 1, 0}, {1, + 3, 3}, {1, 3, 3}, {0, 1, 0}, {0, 1, 0}, {1, 3, 3}, {1, 3, + 3}, {0, 1, 0}, {0, 1, 0}, {1, 3, 3}, {1, 3, 3}, {0, 1, + 0}}}, 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