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%%%%%%%%%%%%%%%%%
%ref cipsi added by Anthony
@ARTICLE{malrieu_cipsi,
author = {Huron, B. and Malrieu, J. P. and Rancurel, P.},
title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions},
journal = {J. Chem. Phys.},
volume = {58},
year = {1973},
pages = {5745}
}
@ARTICLE{bender,
author = {C. F. Bender and E. R. Davidson},
keywords = {},
journal = {Phys. Rev.},
volume = {183},
number = {},
year = {1969},
pages = {23},
publisher = {},
url = {},
doi = {},
abstract = {},
numpages ={},
}
@ARTICLE{buenker1,
author = {R. J. Buenker and S. D. Peyerimholf},
keywords = {},
journal = {Theor. Chim. Acta},
volume = {35},
number = {},
year = {1974},
pages = {33},
publisher = {},
url = {},
doi = {},
abstract = {},
numpages ={},
}
@BOOK{buenker-book,
author = {R. J. Buenker and S. D. Peyerimholf and P. J. Bruna},
title = {Comp. Theor. Org. Chem. },
series = {},
volume = {},
year = {1981},
pages = {55},
publisher = {Reidel},
address = {Dordrecht},
note = {},
isbn = {},
}
@ARTICLE{harrison,
author = {R. J. Harrison},
keywords = {},
journal = {J. Chem. Phys.},
volume = {94},
number = {},
year = {1991},
pages = {5021},
publisher = {},
url = {},
doi = {},
abstract = {},
numpages ={},
}
@article{Rubio198698,
title = "Convergence of a multireference second-order mbpt method (CIPSI) using a zero-order wavefunction derived from an \{MS\} \{SCF\} calculation ",
journal = "Chem. Phys. Lett.",
volume = "126",
number = "1",
pages = "98 - 102",
year = "1986",
note = "",
author = "J. Rubio and J.J. Novoa and F. Illas"
}
@article{cimiraglia_cipsi,
author = {Renzo Cimiraglia and Maurizio Persico},
title = {{Recent advances in multireference second order perturbation CI: The CIPSI method revisited}},
journal = {J. Comp. Chem.},
volume = {8},
year = {1987},
pages = {39--47},
issue = {1}
}
@article{cele_cipsi_3_spaces,
year={1997},
journal={Theo. Chem. Acc.},
volume={98},
number={1},
title={Multireference perturbation CI I. Extrapolation procedures with CAS or selected zero-order spaces},
author={Angeli, Celestino and Cimiraglia, Renzo and Persico, Maurizio and Toniolo, Alessandro},
pages={57-63}
}
@article{cele_cipsi_zeroth_order,
year={1997},
journal={Theor. Chem. Acc.},
volume={98},
number={2-3},
title={Multireference perturbation CI II. Selection of the zero-order space},
author={Angeli, Celestino and Persico, Maurizio},
pages={117-128}
}
@article{Angeli2000472,
title = "On a mixed Møller–Plesset Epstein–Nesbet partition of the Hamiltonian to be used in multireference perturbation configuration interaction ",
journal = "Chem. Phys. Lett.",
volume = "317",
number = "3–5",
pages = "472 - 480",
year = "2000",
author = "Celestino Angeli and Renzo Cimiraglia and Jean-Paul Malrieu"
}
@article{cipsi_property,
year={2001},
journal={Theor. Chem. Acc.},
volume={105},
number={3},
title={Multireference perturbation CI IV. Selection procedure for one electron properties},
author={Angeli, Celestino and Cimiraglia, Renzo},
pages={259-264}
}
@article{three_class_CIPSI,
title = "Convergence of an improved CIPSI algorithm",
journal = "Chem. Phys.",
volume = "75",
number = "1",
pages = "91 - 102",
year = "1983",
author = "Stefano Evangelisti and Jean-Pierre Daudey and Jean-Paul Malrieu"
}
@article{cucl2_1,
author = {Michel Caffarel and Emmanuel Giner and Anthony Scemama and Alejandro Ram\'irez-Sol\'is},
title = {Spin Density Distribution in Open Shell Transition Metal Systems: A Comparative Post {Hartree Fock}, Density Functional Theory, and Quantum {Monte Carlo} Study of the {CuCl$_2$} Molecule},
journal = {J. Chem. Theory Comput.},
volume = {10},
number = {12},
pages = {5286-5296},
year = {2014},
},
@article{cucl2_cele,
author = "Giner, Emmanuel and Angeli, Celestino",
title = "Metal-ligand delocalization and spin density in the {CuCl$_2$ and [CuCl$_4$]$^{2-}$} molecules: Some insights from wave function theory",
journal = "J. Chem. Phys.",
year = "2015",
volume = "143",
number = "12",
pages = "-",
}
@misc{quantum_package,
author = {A. Scemama and E. Giner and T. Applencourt and G. David and M. Caffarel},
month = sep,
year = 2015,
note = {doi:10.5281/zenodo.30624},
title = {Quantum Package v0.6}
}
%%%%%%%%%%%%%%%%%
%
@book{AbrSte-BOOK-72,
author = {M. Abramowitz and I. A. Stegun},
title = {Handbook of Mathematical Functions with Formulas, Graphs and Mathematical Tables},
publisher = {Dover Publications},
address = {New York},
year = {1972}
}
%B1LYP
@article{AdaBar-CPL-97,
author = {C. Adamo and V. Barone},
journal = {Chem. Phys. Lett.},
volume = {274},
pages = {242},
year = {1997}
}
%mPW
@article{AdaBar-JCP-98,
author = {C. Adamo and V. Barone},
journal = {J. Chem. Phys.},
volume = {108},
pages = {664},
year = {1998}
}
%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}}
}
# 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}
}
@article{AggYanYan-PRA-13,
author = "{H. van Aggelen, Y. Yang, and W. Yang}",
journal = {Phys. Rev. A},
volume = {88},
pages = {030501(R)},
year = {2013}
}
% 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}
}
% 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},
}
% 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}
}
%
@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}
}
@article{AlaFro-CPL-12,
author = {M. M. Alam and E. Fromager},
title = {},
journal = {Chem. Phys. Lett.},
volume = {554},
pages = {37},
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}
}
% 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}
}
# methylene
@article{AliDux-MP-90,
author = {A. Alijah and G. Duxbury},
journal = {Mol. Phys.},
volume = {70},
pages = {605},
year = {1990}
}
@article{Ali-JPCA-13,
author = {Mojtaba Alipour},
journal = {J. Phys. Chem. A},
volume = {117},
pages = {2884},
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}
}
% asymptotic properties of density, orbitals
@article{AlmBar-PRB-85,
author = {C.-O. Almbladh and U. von Barth},
title = {},
journal = {Phys. Rev. B},
volume = {31},
pages = {3231},
year = {1985},
}
%
@article{AlmKneJenDyaSau-JCP-16,
author = "{A. Almoukhalalati, S. Knecht, H. J. Aa. Jensen, K. G. Dyall, and T. Saue}",
journal = {J. Chem. Phys.},
volume = {145},
pages = {074104},
year = {2016}
}
% exchange-correlation potential and orbital energies
@article{AlmPed-PRA-84,
author = {C.-0. Almbladh and A. C. Pedroza},
title = {},
journal = {Phys. Rev. A},
volume = {29},
pages = {2322},
year = {1984},
}
@article{AndGar-JCP-87,
author = {J. B. Anderson and D. R. Garmer},
title = "{Validity of random walk methods in the limit of small time steps}",
journal = {J. Chem. Phys.},
pages = {1903},
year = {1987},
volume = {{87}}
}
% GVB in QMC
@article{AndGod-JCP-10,
author = "{A. G. Anderson and W. A. Goddard III}",
title = "{Generalized valence bond wave functions in quantum Monte Carlo}",
year = {2010},
journal = {J. Chem. Phys.},
volume = {132},
pages = {164110}
}
% GVB in QMC
@article{AndGod-JCP-10_fr,
author = "{A. G. Anderson et W. A. Goddard III}",
year = {2010},
journal = {J. Chem. Phys.},
volume = {132},
pages = {164110}
}
% early DMC, no importance sampling
@article{And-JCP-75,
author = {J. B. Anderson},
title = "{A random-walk simulation of the Schr\"odinger equation: H$_3^+$}",
year = {1975},
journal = {J. Chem. Phys.},
volume = {63},
pages = {1499},
}
% early DMC, no importance sampling, fixed node
@article{And-JCP-76,
author = {J. B. Anderson},
title = "{Quantum chemistry by random walk. H ${^2}P$, H$_3^+$ $D_{3h}$ ${^1}A^{\prime}_1$, H$_2$ ${^3}\Sigma_u^+$, H$_4$ $^1\Sigma_g^+$, Be ${^1}S$}",
year = {1976},
journal = {J. Chem. Phys.},
volume = {65},
pages = {4121}
}
% early DMC, importance sampling
@article{And-JCP-80,
author = {J. B. Anderson},
year = {1980},
journal = {J. Chem. Phys.},
volume = {73},
pages = {3897},
}
@article{AndLanLun-PRL-96,
author = {Y. Andersson and D. C. Langreth and B. I. Lundqvist},
title = {},
journal = {Phys. Rev. Lett.},
pages = {102},
year = {1996},
volume = {76},
}
% augmented Hessian method with restricted step for geometry optimization
@article{AngBof-IJQC-97,
author = {J. M. Anglada and J. M. Bofill},
journal = {Int. J. Quantum Chem.},
volume = {62},
pages = {153},
year = {1997}
}
%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}
}
%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}
}
%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}
}
%study on the Becke-Johnson's model about the instantaneous dipole moment of X hole
@article{Ang-JCP-07,
author = {J. G. \'Angy\'an},
title = {On the exchange-hole model of London dispersion forces},
journal = {J. Chem. Phys.},
volume = { 127},
pages = {024108},
year = {2007}
}
%
@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{Ang-PRA-08,
author = {J. G. \'Angy\'an},
journal = {Phys. Rev. A},
volume = {78},
pages = {022510},
year = {2008}
}
% acrolein
@article{AquBarRoo-JCP-03,
author = {F. Aquilante and V. Barone and B. O. Roos},
journal = {J. Chem. Phys.},
volume = {119},
pages = {12323},
year = {2003}
}
% OEP meta-GAA
@article{ArbKau-CPL-03,
author = {A. V. Arbuznikov and M. Kaupp},
journal = {Chem. Phys. Lett.},
volume = {381},
pages = {495},
year = {2003},
}
% metaGGA
@article{ArbKauMalRevMal-PCCP-02,
author = {A. V. Arbuznikov and M. Kaupp and V. G. Malkin and R. Reviakine and O. L. Malkina},
journal = {Phys. Chem. Chem. Phys.},
volume = {4},
pages = {5467},
year = {2002}
}
% Proof of virial theorem for uniform electron gas
@article{Arg-PR-67,
author = {P. N. Argyres},
title = {},
journal = {Phys. Rev.},
volume = {{154}},
pages = {410},
year = {1967},
}
% Accurate intracules of excited-state of He
@article{AriPorBueGal-JPB-95,
author = {F. Arias de Saavedra and I. Porras and E. Buend\'ia and F. J. G\'alvez},
journal = {J. Phys. B},
volume = {28},
pages = {3123},
year = {1995}
}
% Subsystems DFT
@article{ArmMat-PRB-02,
author = {R. Armiento and A. E. Mattsson},
title = {Subsystem functionals in density-functional theory: Investigating the exchange energy per particle},
publisher = {APS},
year = {2002},
journal = {Phys. Rev. B},
volume = {66},
number = {16},
pages = {165117},
keywords = {density functional theory; exchange interactions (electron); electron correlations; harmonic oscillators; electron gas},
}
% short-range Yukawa exchange + complement correlation
% local parameter in exchange
@article{ArmMat-PRB-03,
author = {R. Armiento and A. E. Mattsson},
title = {Alternative separation of exchange and correlation in density-functional theory},
publisher = {APS},
year = {2003},
journal = {Phys. Rev. B},
volume = {68},
number = {24},
pages = {245120},
keywords = {density functional theory; exchange interactions (electron); electron correlations},
}
% non-orthogonal basis set in quantum mechanics: second-quantization
@article{ArtMil-PRA-91,
author = {E. Artacho and L. Mil\'ans~del~Bosch},
title = {},
journal = {Phys. Rev. A},
pages = {5770},
year = {1991},
volume = {{43}}
}
% TDDFT on H2 and atoms
@article{AryGunRub-EPL-02,
author = {F. Aryasetiawan and O. Gunnarsson and A. Rubio},
journal = {Europhys. Lett.},
volume = {57},
pages = {683},
year = {2002}
}
@misc{Ary-JJJ-XX,
author = {Ferdi Aryasetiawan},
note = {http://www.teorfys.lu.se/staff/Claudio.Verdozzi/FunctionalD.pdf}
}
@ARTICLE{AryMiyTer-PRL-02,
author = {Aryasetiawan, F. and Miyake, T. and Terakura, K.},
title = {Total Energy Method from Many-Body Formulation},
journal = {Phys. Rev. Lett.},
year = {2002},
volume = {88},
pages = {166401}
}
% excitation energy in porphyrin with QMC
@article{AspElaGroLes-JCP-04,
author = {A. Aspuru-Guzik and O. El Akramine and J. C. Grossman and W. A. Lester},
journal = {J. Chem. Phys.},
volume = {120},
pages = {3049},
year = {2004}
}
% Zero-variance estimator for forces
@article{AssCaf-JCP-00,
author = {R. Assaraf and M. Caffarel},
title = "{Computing forces with quantum Monte Carlo}",
journal = {J. Chem. Phys.},
volume = {113},
pages = {4028},
year = {2000}
}
% Zero-variance Zero-bias estimators for forces
@article{AssCaf-JCP-03,
author = {R. Assaraf and M. Caffarel},
title = "{Zero-variance zero-bias principle for observables in quantum Monte Carlo: Application to forces}",
journal = {J. Chem. Phys.},
volume = {119},
pages = {10536},
year = {2003}
}
%
@article{AssCafKhe-PRE-00,
author = {R. Assaraf and M. Caffarel and A. Khelif},
title = "{Diffusion Monte Carlo methods with a fixed number of walkers}",
journal = {Phys. Rev. E},
volume = {61},
pages = {4566},
year = {2000},
}
%
@article{AssCafKol-PRL-11,
author = {R. Assaraf and M. Caffarel and A. C. Kollias},
title = {Chaotic versus Nonchaotic Stochastic Dynamics in Monte Carlo Simulations: A Route for Accurate Energy Differences in N-Body Systems},
journal = {Phys. Rev. Lett.},
volume = {106},
pages = {150601},
year = {2011}
}
% Zero-variance principle
@article{AssCaf-PRL-99,
author = {R. Assaraf and M. Caffarel},
title = "{Zero-variance principle for Monte Carlo algorithms}",
journal = {Phys. Rev. Lett.},
volume = {83},
pages = {4682},
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}
}
@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}
}
@article{atchity:3790,
author = {Gregory J. Atchity and Klaus Ruedenberg},
collaboration = {},
title = {Strong shifts in diabatic nondynamic electron correlations cause conical intersection between low-lying closed-shell adiabatic singlets of like symmetry in ozone},
publisher = {AIP},
year = {1993},
journal = {The Journal of Chemical Physics},
volume = {99},
number = {5},
pages = {3790-3798},
keywords = {ELECTRON CORRELATION; DIABATIC APPROXIMATION; ADIABATIC APPROXIMATION; MATRICES; ELECTRONIC STRUCTURE; POTENTIAL ENERGY; ENERGY LEVELS; IRREDUCIBLE REPRESENTATIONS; SPECTRAL SHIFT; LEVEL CROSSING; QUANTUM CHEMISTRY},
url = {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}
}
%viriel theorem
@article{AvePai-PRB-81,
author = {F. W. Averill and G. S. Painter},
journal = {Phys. Rev. B},
pages = {6795},
year = {1981},
volume = {24}
}
%fractional occupation numbers in KS
@article{AvePai-PRB-92,
author = {F. W. Averill and G. S. Painter},
journal = {Phys. Rev. B},
volume = {46},
pages = {2498},
year = {1992}
}
@article{AyeLevNag-PRA-12,
author = {P. W. Ayers and M. Levy and A. Nagy},
journal = {Phys. Rev. A},
volume = {85},
pages = {042518},
year = {2012}
}
@article{AyeLev-PRA-09,
author = {P. W. Ayers and M. Levy},
journal = {Phys. Rev. A},
volume = {80},
pages = {012508},
year = {2009}
}
% Ne-Ne potential
@article{AziSla-CP-89,
author = {R. A. Aziz and M. J. Slaman},
title = {},
journal = {Chem. Phys.},
volume = {130},
pages = {187},
year = {1989},
}
@article{BadHayNee-PRB-08,
Author = {A. Badinski and P. D. Haynes and R. J. Needs},
Title = "{Nodal Pulay terms for accurate diffusion quantum Monte Carlo forces}",
Journal = {Phys. Rev. B},
Year = {2008},
Volume = {77},
Pages = {085111}
}
% forces
@article{BadHayTraNee-JPCM-10,
author = {A. Badinski and P. D. Haynes and J. R. Trail and R. J. Needs},
journal = {J. Phys.: Condens. Matter},
volume = {22},
pages = {074202},
year = {2010}
}
%
@article{BaeGri-JPCA-97,
author = {E. J. Baerends and O. V. Gritsenko},
journal = {J. Phys. Chem. A},
volume = {101},
pages = {5383},
year = {1997}
}
@article{BaeLivSal-ARPC-10,
author = {R. Baer and E. Livshits and U. Salzner},
journal = {Annu. Rev. Phys. Chem.},
volume = {61},
pages = {85},
year = {2010}
}
%Baer
@misc{BaeNeu-JJJ-XX,
author = {Roi Baer and Daniel Neuhauser},
note = {unpublished}
}
%
@article{BaeNeu-PRL-05,
author = {Roi Baer and Daniel Neuhauser},
title = {Density Functional Theory with Correct Long-Range Asymptotic Behavior},
year = {2005},
journal = {Phys. Rev. Lett.},
volume = {94},
number = {4},
pages = {043002},
}
%
@article{Bae-PRL-01,
author = {E. J. Baerends},
journal = {Phys. Rev. Lett.},
pages = {133004},
year = {2001},
volume = {87}
}
@article{BagMad-JPB-11,
author = {J. C. Baggesen and L. B. Madsen},
journal = {J. Phys. B},
volume = {44},
pages = {115601},
year = {2011}
}
%Pfaffian wave functions in QMC
@article{BajMitDroWag-PRL-06,
author = {M. Bajdich and L. Mitas and G. Drobn\'y and L. K. Wagner},
journal = {Phys. Rev. Lett.},
pages = {130201},
year = {2006},
volume = {96}
}
%Pfaffian (and backflow) wave functions in QMC
@article{BajMitWagSch-PRB-08,
author = {M. Bajdich and L. Mitas and L. K. Wagner and K. E. Schmidt},
title = {Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods},
journal = {Phys. Rev. B},
volume = {77},
pages = {115112},
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}
}
@article{BakFreHilMor-PRA-90,
author = "{J. D. Baker, D. E. Freund, R. N. Hill, and J. D. Morgan III}",
journal = {Phys. Rev. A},
volume = {41},
pages = {1247},
year = {1990},
}
% augmented Hessian method for transition states
@article{Bak-JCC-86,
author = {J. Baker},
journal = {J. Comput. Chem.},
volume = {7},
pages = {385},
year = {1986}
}
% Mg2
@article{BalDou-CJP-70,
author = {W. J. Balfour and A. E. Douglas},
journal = {Can. J. Phys.},
volume = {48},
pages = {901},
year = {1970}
}
% geometry optimization by augmented Hessian (or rational function)
@article{BanAdaSimShe-JPC-85,
author = {A. Banerjee and N. Adams and J. Simons and R. Shepard},
journal = {J. Phys. Chem.},
volume = {89},
pages = {52},
year = {1985}
}
% C6 by TDDFT
@article{BanAutCha-PRA-08,
author = {A. Banerjee and J. Autschbach and A. Chakrabarti},
journal = {Phys. Rev. A},
volume = {78},
pages = {032704},
year = {2008}
}
% C6 coefficients by TDDFT
@article{BanChaGha-JCP-07,
author = {A. Banerjee and A. Chakrabarti and T. K. Ghanty},
journal = {J. Chem. Phys.},
volume = {127},
pages = {134103},
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}
}
% 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}
}
% B3LYP
@article{BarAda-CPL-94,
author = {V. Barone and C. Adamo},
journal = {Chem. Phys. Lett.},
volume = {224},
pages = {432},
year = {1994}
}
@article{BarGraHirIva-JCP-05,
author = {R. J. Bartlett and I. Grabowski and S. Hirata and S. Ivanov},
journal = {J. Chem. Phys.},
volume = {122},
pages = {034104},
year = {2005}
}
@article{BarHed-JPC-72,
author = {U. von Barth and L. Hedin},
journal = {J. Phys. C},
volume = {5},
pages = {1629},
year = {1972}
}
% GW0 on uniform electron gas
@article{BarHol-PRB-96,
author = {U. von Barth and B. Holm},
title = {},
journal = {Phys. Rev. B},
volume = {{54}},
pages = {8411},
year = {1996},
}
% ab initio DFT
@article{Bar-MP-10,
author = {R. J. Bartlett},
journal = {Mol. Phys.},
volume = {108},
pages = {3299},
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}
}
%
@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}
}
%
@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}
}
@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}
}
% 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}
}
%
@article{Bas-PRB-85,
author = {Ronald Bass},
title = {},
journal = {Phys. Rev. B},
volume = {32},
pages = {2670},
year = {1985},
}
% TDDFT
@article{BauAhl-CPL-96,
author = {R. Bauernschmitt and R. Ahlrichs},
journal = {Chem. Phys. Lett.},
volume = {256},
pages = {454},
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}
}
% 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},
}
% Conservation law, green function
@article{Bay-PR-62,
author = {G. Baym},
title = {},
journal = {Phys. Rev.},
volume = {{127}},
pages = {1391},
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}}
}
% 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}
}
%
@article{Bec-JCP-03,
author = {A. D. Becke},
journal = {J. Chem. Phys.},
volume = {119},
pages = {2972},
year = {2003}
}
%
@article{Bec-JCP-14,
author = {A. D. Becke},
journal = {J. Chem. Phys.},
volume = {140},
pages = {18A301},
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}}
}
% numerical integration
@article{Bec-JCP-88b,
author = {A. D. Becke},
title = {},
journal = {J. Chem. Phys.},
pages = {2547},
year = {1988},
volume = {{88}}
}
@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}
}
@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}
}
@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}
}
% 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}
}
% 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}
}
@article{Bec-JCP-97,
author = {Axel D. Becke},
year = {1997},
journal = {J. Chem. Phys.},
volume = {107},
number = {20},
pages = {8554}
}
@article{Bec-JCP-98,
author = {Axel D. Becke},
year = {1998},
journal = {J. Chem. Phys.},
volume = {109},
number = {6},
pages = {2092}
}
%
@article{BecJoh-JCP-05,
author = {A. D. Becke and E. R. Johnson},
title = {},
journal = {J. Chem. Phys.},
pages = {154104},
year = {2005},
volume = {122}
}
%
@article{BecJoh-JCP-07,
author = {A. D. Becke and E. R. Johnson},
title = {},
journal = {J. Chem. Phys.},
pages = {154108},
year = {2007},
volume = {127}
}
%Becke 88 exchange functional
@article{Bec-PRA-88,
author = {A. D. Becke},
title = {},
journal = {Phys. Rev. A},
pages = {3098},
year = {1988},
volume = {{38}}
}
%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}}
}
% 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}
}
% 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}
}
%Casdi
@article{BenMay-CPL-98,
author = {N. Ben Amor and D. Maynau},
title = {},
journal = {Chem. Phys. Lett.},
pages = {211},
year = {1998},
volume = {{286}}
}
%
@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}
}
% h rings
@article{BenPal-JCP-80,
author = {M. B\'enard and J. Paldus},
journal = {J. Chem. Phys.},
volume = {72},
pages = {6546},
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}
}
% 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}}
}
% 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}
}
% 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},
}
%
@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}
}
%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}}
}
%relationship FHNC, CCD
@article{Bis-TCA-91,
author = {R.F. Bishop},
title = {},
journal = {Theoret. Chim. Acta},
pages = {95},
year = {1991},
volume = {{80}}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
# 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}
}
# 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}
}
% RPA
@article{BohPin-PR-51,
author = {D. Bohm and D. Pines},
journal = {Phys. Rev.},
volume = {82},
pages = {625},
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},
}
% Be2, experiment
@article{Bon-CPL-84,
author = {V. E. Bondybey},
journal = {Chem. Phys. Lett.},
volume = {109},
pages = {436},
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}
}
%
@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}
}
%
@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}
}
@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}}
}
% 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}
}
% 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
@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}
}
@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}
}
@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}
}
% 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},
}
% 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}
}
% 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}
}
% 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}
}
% Hypervalence
@article{BraHib-04,
author = {B. Braida and P. C. Hiberty},
title = {},
journal = {J. Am. Chem. Soc.},
volume = {126},
pages = {14890},
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}
}
@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}
}
% 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},
}
% 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}
}
% 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}
}
% 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}
}
% 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},
}
%
@article{BroPanSto-PRL-09,
author = {Christian Brouder and Gianluca Panati and Gabriel Stoltz},
journal = {Phys. Rev. Lett.},
volume = {103},
pages = {230401},
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}
}
@article{BroYinLor-SR-13,
author = {V. Brosco and Z.-J. Ying and J. Lorenzana},
title = {},
journal = {Sci. Rep.},
volume = {3},
pages = {2172},
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}
}
%
@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}
}
%thesis
@phdthesis{Bru-THESIS-05,
author = {F. Bruneval},
title = {},
school = {Ecole Polytechnique},
year = {2005},
address = {}
}
% 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}
}
%
@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}
}
% 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}
}
% 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}
}
# review
@article{Bur-JCP-12,
author = {K. Burke},
title = "{Perspective on density functional theory}",
journal = {J. Chem. Phys.},
volume = {136},
pages = {150901},
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}
}
%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}}
}
%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}
}
%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}
}
@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},
Date-Modified = {2013-02-12 00:16:04 +0000},
Editor = {J. F. Dobson and G. Vignale and M. P. Das},
Organization = {Plenum},
Pages = {81},
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}}
@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}
}
% 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}
}
% 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}
}
% 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}
}
@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.}
}
% 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}
}
@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}
}
% 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}
}
@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}
}
# 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}
}
% 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},
}
@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
@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}
}
%
@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}
}
% 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}
}
@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}
}
@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}
}
@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}
}
% 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},
}
% 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}
}
% 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}
}
%
@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}
}
% 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}
}
% 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}
}
% Dressed TDDFT
@article{Cas-JCP-05,
author = {M. E. Casida},
journal = {J. Chem. Phys.},
volume = {122},
pages = {054111},
year = {2005}
}
@article{Cas-JCP-18,
author = {D. Casanova},
journal = {J. Chem. Phys.},
volume = {148},
pages = {124118},
year = {2018}
}
%TDDFT review
@article{Cas-JMS-09,
author = {M. E. Casida},
title = {},
journal = {J. Mol. Struct.: THEOCHEM},
volume = {914},
pages = {3},
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}
}
% Casimir-Polder
@article{CasPol-PR-48,
author = {H. B. G. Casimir and D. Polder},
journal = {Phys. Rev.},
volume = {73},
pages = {360},
year = {1948}
}
@article{Cas-PRA-95,
author = {M. E. Casida},
journal = {Phys. Rev. A},
volume = {51},
pages = {2005},
year = {1995}
}
%
@article{Cas-PRB-99,
author = {M. E. Casida},
journal = {Phys. Rev. B},
volume = {59},
pages = {4694},
year = {1999}
}
%
@article{CasSal-JCP-00,
author = {M. E. Casida and D. R. Salahub},
journal = {J. Chem. Phys.},
volume = {113},
pages = {8918},
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},
}
%
@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}
}
% 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}
}
@article{CepAld-PRL-80,
author = {D. M. Ceperley and B. J. Alder},
journal = {Phys. Rev. Lett.},
volume = {45},
pages = {566},
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},
}
% 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}}
}
% 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}
}
% fermion nodes
@article{Cep-JSP-91,
author = {D. M. Ceperley},
title = "{Fermion nodes}",
journal = {J. Stat. Phys.},
volume = {63},
pages = {1237},
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}
}
% 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}
}
% 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}
}
%
@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},
}
% 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}
}
%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}}
}
%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}}
}
% 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}
}
@article{ChaHea-JCP-09,
author = {J. Chai and M. Head-Gordon},
title = {},
journal = {J. Chem. Phys.},
pages = {174105},
year = {2009},
volume = {131}
}
% 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}
}
% 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}
}
@article{Cha-JCP-99,
Author = {G. K.-L. Chan},
Journal = {J. Chem. Phys.},
Volume = {110},
Pages = {4710},
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},
}
% 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
@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}
}
@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}
}
% 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}
}
% 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}
}
% 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}
}
% 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},
}
% 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},
}
% 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},
}
% 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},
}
% 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},
}
% 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}
}
% 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}
}
% 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}
}
%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}
}
@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}
}
% 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}
}
%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}}
}
@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}
}
%
@article{CocDra-PRB-15,
author = {C. Cocchi and C. Draxl},
journal = {Phys. Rev. B},
volume = {92},
pages = {205126},
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}
}
%
@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}
}
@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}
}
@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}
}
@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}
}
@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}
}
%
@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}
}
#
@article{CohMorYan-SCI-08,
author = {A. J. Cohen and P. Mori-S\'anchez and W. Yang},
journal = {Science},
volume = {321},
pages = {792},
year = {2008}
}
@misc{Col-ARX-06,
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}
}
@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}
}
%Exchange-correlation energy densities
@article{ColMaySav-JJJ-XX,
author = {F. Colonna and D. Maynau and A. Savin},
title = {},
journal = {???},
pages = {},
year = {},
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},
}
@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}
}
@article{ColSal-JCP-90,
author = {Renato Colle and Oriano Salvetti},
title = {},
journal = {J. Chem. Phys.},
volume = {93},
year = {1990},
page = {534}
}
%
@article{ColSal-TCA-75,
author = {R. Colle and O. Salvetti},
title = {},
journal = {Theor. Chim. Acta},
pages = {329},
year = {1975},
volume = {37}
}
%
@article{ColSal-TCA-79,
author = {R. Colle and O. Salvetti},
title = {},
journal = {Theor. Chim. Acta},
pages = {55},
year = {1979},
volume = {53}
}
%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}}
}
%
@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}
}
@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}}
}
% SCVB
@article{CooGerRai-CR-91,
author = {D. L. Cooper and J. Gerratt and M. Raimondi},
journal = {Chem. Rev.},
volume = {91},
pages = {929},
year = {1991}
}
% Valence bond
@book{Coo-INC-02,
title = {Valence Bond Theory},
editor = {D. L. Cooper},
publisher = {Elsevier},
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}
}
% 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}}
}
%
@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}
}
% CAM double hybrids
@misc{CorFro-ARX-13,
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}
}
% 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}
}
@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}
}
% 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}
}
%
@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}
}
@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}
}
% 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}
}
@misc{Crystalweb-PROG-XX,
title={CRYSTAL, a general-purpose program for the study of crystalline solids},
note= {\url{http://www.crystal.unito.it}}
}
@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}
}
% 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}
}
% 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}
}
% 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}
}
@ARTICLE{DahLeeBar-IJQC-05,
author = {Nils Erik Dahlen and Robert Van Leeuwen and Ulf 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},
doi = {10.1002/qua.20306}
}
@ARTICLE{DahLeeBar-PRA-06,
author = {Nils Erik Dahlen and Robert van Leeuwen and Ulf von Barth},
journal = {Phys. Rev. A},
year = {2006},
volume = {73},
pages = {012511}
}
%
@article{DahLee-PRL-07,
author = "{N. E. Dahlen and R. van Leeuwen}",
journal = {Phys. Rev. Lett.},
volume = {98},
pages = {153004},
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},
}
% 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}}
}
% 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
},
}
% 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
},
}
% Dalton2011
@misc{Dalshort-PROG-11,
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}"
}
@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}
}
% 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},
}
@article{DatDev-PJP-88,
author = {S. N. Datta and G. Devaiah},
journal = {Pramana},
volume = {30},
pages = {387},
year = {1988}
}
%
@article{Dau-CPL-74,
author = {J.-P. Daudey},
journal = {Chem. Phys. Lett.},
volume = {24},
pages = {574},
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}
}
# 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
@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}}
}
%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}}
}
% 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},
}
%
@article{DelGor-JCP-01,
author = "{F. Della Sala and A. G\"orling}",
journal = {J. Chem. Phys.},
volume = {115},
pages = {5718},
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}
}
% 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},
}
% 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}
}
% (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}
}
@article{Die-PRA-08,
author = {D. J. Diestler},
journal = {Phys. Rev. A},
volume = {78},
pages = {033814},
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}
}
%exchange LDA
@article{Dir-PCPRS-30,
author = {P. A. M. Dirac},
title = {},
journal = {Proc. Cambridge Phil. Soc.},
pages = {376},
year = {1930},
volume = {26}
}
@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.}
}
%
@article{DmiPei-IJQC-81,
author = {Y. Dmitriev and G. Peinel},
title = {},
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}
}
% 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}
}
@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)}
}
%
@article{Dob-JCTN-09,
author = {J. F. Dobson},
journal = {J. Comput. Theor. Nanosci.},
volume = {6},
pages = {960},
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}
}
% 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}
}
% 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},
}
@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}
}
# 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}
}
%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}
}
% 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}
}
% 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}
}
%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},
}
% calculation of delta(r12)
@article{Dra-JPB-81,
author = {R. J. Drachman},
journal = {J. Phys. B},
volume = {14},
pages = {2733},
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}
}
% 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}
}
% 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}
}
%
@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},
}
% ThO and ThO+
@misc{DubEliVisBasSau-JJJ-XX,
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}
}
%
@article{DucBla-PRB-13,
author = {I. Duchemin and X. Blase},
journal = {Phys. Rev. B},
volume = {87},
pages = {245412},
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}
}
% 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}
}
%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}
}
%
@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}
}
% 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},
}
%
@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}
}
% 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}
}
%
@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}
}
%
@article{EisLon-ZP-30,
author = {R. Eisenschitz and F. London},
journal = {Z. Physik},
volume = {60},
pages = {491},
year = {1930}
}
@incollection{EllFurBur-INC-09,
Address = {NJ},
Author = {Elliott, Peter and Furche, Filipp and Kieron Burke},
Booktitle = {Reviews in Computational Chemistry},
Editor = {K. B. Lipkowitz and T. R. Cundari},
Pages = {91-165},
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}
}
@article{Ell-JPB-77,
author = {D. E. Ellis},
journal = {J. Phys. B,},
year = {1977},
volume = {10}
}
%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}
}
% 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}
}
% 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}
}
% 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}
}
@article{EngDre-JCC-99,
author = {E. Engel and R. M. Dreizler},
journal = {J. Comput. Chem.},
volume = {20},
pages = {31},
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}
}
@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}
}
@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}
}
% 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}
}
@article{EngJiaFac-PRA-05,
author = "{E. Engel, H. Jiang, and A. Facco Bonetti}",
journal = {Phys. Rev. A},
volume = {72},
pages = {052503},
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}
}
@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}
}
%
@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}
}
% functional with fx
@article{Eng-PRA-95,
author = {E. Engel},
title = {},
journal = {Phys. Rev. A},
volume = {{51}},
pages = {1159},
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},
}
@article{ErhBleGor-PRL-16,
author = {J. Erhard and P. Bleiziffer and A. G\"orling},
journal = {Phys. Rev. Lett.},
volume = {117},
pages = {143002},
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}
}
% non-empirical hybrid
@article{Ern-CPL-96,
author = {M. Ernzerhof},
journal = {Chem. Phys. Lett.},
volume = {263},
pages = {499},
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}
}
%
@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}
}
% 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}}
}
%PBE1PBE
@article{ErnScu-JCP-99a,
author = {M. Ernzerhof and G. E. Scuseria},
journal = {J. Chem. Phys.},
volume = {110},
pages = {5029},
year = {1999}
}
%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}
}
% RPA
@article{EshFur-JPCL-11,
author = {H. Eshuis and F. Furche},
journal = {J. Phys. Chem. Lett.},
volume = {2},
pages = {983},
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}
}
% 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}
}
%Ewald summation
@article{Ewa-AP-21,
author = {P. P. Ewald},
title = {},
journal = {Ann. Phys.},
pages = {253},
year = {1921},
volume = {{64}}
}
@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).}
}
@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}
}
@article{FabDel-JCP-07,
author = "{E. Fabiano and F. Della Sala}",
journal = {J. Chem. Phys.},
volume = {126},
pages = {214102},
year = {2007}
}
@article{FabDel-TCA-12,
author = "{E. Fabiano and F. Della Sala}",
journal = {Theor. Chem. Acc.},
volume = {131},
pages = {1278},
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}
}
@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}
}
@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}
}
% 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}
}
% 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}}
}
% 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}
}
# 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}
}
% basis database
@article{Fel-JCC-96,
author = {D. Feller},
journal = {J. Comput. Chem.},
volume = {17},
pages = {1571},
year = {1996},
}
% basis extrapolation schemes
@article{Fel-JCP-13,
author = {D. Feller},
journal = {J. Chem. Phys.},
volume = {138},
pages = {074103},
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}
}
% exponential extrapolation scheme
@article{Fel-JCP-93,
author = {D. Feller},
journal = {J. Chem. Phys.},
volume = {98},
pages = {7059},
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}
}
% 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}
}
@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}
}
% 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}
}
% 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},
}
% 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}}
}
%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 = {}
}
@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}
}
% EFP for orbital optimization
@article{FilFah-JCP-00,
author = {Claudia Filippi and Stephen Fahy},
year = {2000},
journal = {J. Chem. Phys.},
volume = {112},
pages = {3523},
}
% 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}
}
@misc{Fil-PRIV-XX,
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}
}
%
@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}
}
%
@article{FilSha-JPCA-00,
author = {Michael Filatov and Sason Shaik},
journal = {J. Phys. Chem. A},
volume = {104},
pages = {6628},
year = {2000}
}
%
@article{FilSha-JPCA-99,
author = {Michael Filatov and Sason Shaik},
journal = {J. Phys. Chem. A},
volume = {103},
pages = {8885},
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}
}
@misc{FilTouUmr-JJJ-XX,
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}
}
%
@article{FilUmrGon-PRA-96,
author = {C. Filippi and C. J. Umrigar and X. Gonze},
journal = {Phys. Rev. A},
volume = {54},
pages = {4810},
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}}
}
@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}
}
%
@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}
}
%
@article{FilZacBud-JJJ-XX,
author = {Claudia Filippi and Maurizio Zaccheddu and Francesco Buda},
journal = {},
volume = {},
pages = {},
year = {},
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}
}
@misc{Fla-PRIV-XX,
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}
}
%
@article{FlaSavPre-JCP-92,
author = {H.-J. Flad and A. Savin and H. Preuss},
journal = {J. Chem. Phys.},
volume = {97},
pages = {459},
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}
}
# methylene
@article{FloGda-JCP-05,
author = {J. R. Flores and R. J. Gdanitz},
journal = {J. Chem. Phys.},
volume = {123},
pages = {144316},
year = {2005}
}
%scaled wave function and density
@article{Foc-ZP-30,
author = {V. Fock},
journal = {Z. Phys.},
pages = {855},
year = {1930},
volume = {63}
}
% 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}}
}
% 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},
}
%
@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}
}
@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}
}
%
@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}
}
%CC RPA on ueg
@article{Fre-PRB-77,
author = {D. L. Freeman},
journal = {Phys. Rev. B},
pages = {5512},
year = {1977},
volume = {{15}}
}
% 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}
}
@article{Fro-JCP-11,
author = {E. Fromager},
journal = {J. Chem. Phys.},
volume = {135},
pages = {244106},
year = {2011}
}
@article{FroJen-JCP-11,
author = {E. Fromager and H. J. Aa. Jensen},
journal = {J. Chem. Phys.},
volume = {135},
pages = {034116},
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}
}
% 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}}
}
% 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},
}
@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
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
accurate adiabatic connection curves both at equilibrium and beyond
the Coulson-Fisher point. The strong curvature at large bond length
implies important static (left-<96>right) correlation, justifying modern
hybrid functional constructions but also demonstrating their limitations.
Although exact at infinite separation and accurate near the equilibrium
bond length, the RPA dissociation curve displays unphysical repulsion
at larger but finite bond lengths. Going beyond the RPA by including
the exact exchange kernel (RPA + X), we find a similar repulsion.
We argue that this deficiency is due to the absence of double excitations
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}
}
% RPA
@article{FukIwaSaw-PR-64,
author = {N. Fukuda and F. Iwamoto and K. Sawada},
journal = {Phys. Rev.},
volume = {135},
pages = {A932},
year = {1964}
}
%Fulde
@book{Ful-BOOK-93,
author = {P. Fulde},
title = {Electron Correlations in Molecules and Solids},
year = {1993},
publisher = {Springer},
address = {Berlin}
}
% response theory
@article{Fur-JCP-01,
author = {F. Furche},
journal = {J. Chem. Phys.},
volume = {114},
pages = {5982},
year = {2001}
}
% RPA Delta ZPE
@article{Fur-JCP-08,
author = {F. Furche},
journal = {J. Chem. Phys.},
volume = {129},
pages = {114105},
year = {2008}
}
# metaGGA
@article{FurPer-JCP-06,
author = {F. Furche and J. P. Perdew},
journal = {J. Chem. Phys.},
volume = {124},
pages = {044103},
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}
}
% RPA
@article{Fur-PRB-01,
author = {F. Furche},
journal = {Phys. Rev. B},
volume = {64},
pages = {195120},
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}
}
% 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}
}
@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}
}
% VB book
@book{Gal-BOOK-02,
author = {G. A. Gallup},
title = {Valence Bond Methods: Theory and applications},
year = {2002},
publisher = {Cambridge University Press}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
%
@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{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}
}
%
@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}
}
@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}
}
@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
@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},
}
% 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}}
}
% 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}}
}
% 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}}
}
% RSHX
@article{GerAng-CPL-05a,
author = {I. C. Gerber and J. G. \'Angy\'an},
journal = {Chem. Phys. Lett.},
volume = {415},
pages = {100},
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}
}
%RSH
@article{GerAng-CPL-05,
author = {I. Gerber and J. G. \'Angy\'an},
journal = {Chem. Phys. Lett.},
year = {2005},
pages = {100},
volume = {415}
}
%
@article{GerAng-JCP-07,
author = {I. C. Gerber and J. G. \'Angy\'an},
journal = {J. Chem. Phys.},
volume = {126},
pages = {044103},
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}
}
%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{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}
}
%
@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}
}
@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},
}
% 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}
}
@article{GieLee-JCP-13b,
author = "{K. J. H. Giesbertz and R. van Leeuwen}",
journal = {J. Chem. Phys.},
volume = {139},
pages = {104110},
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}
}
% 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}
}
%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}}
}
%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},
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
% 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},
}
%
@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}}
}
@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{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}
}
% 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}
}
% 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}
}
% 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}
}
@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}
}
% 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}
}
% 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}
}
%
@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}
}
% basis convergence
@article{God-SJMA-09,
author = {B. D. Goddard},
journal = {Siam J. Math. Anal.},
volume = {41},
pages = {77},
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}
}
@article{GoeGri-WIRE-14,
author = {L. Goerigk and S. Grimme},
journal = {WIREs Comput. Mol. Sci.},
volume = {4},
pages = {576},
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}
}
%
@article{GoeUmr-PRL-98,
author = {S. Goedecker and C. J. Umrigar},
journal = {Phys. Rev. Lett.},
pages = {866},
year = {1998},
volume = {81}
}
% 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}
}
%
@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}
}
# CAP
@article{GolSho-JPB-78,
author = {A. Goldberg and B. W. Shore},
journal = {J. Phys. B},
volume = {11},
pages = {3339},
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}
}
%
@article{GolWerSto-CP-08,
author = {E. Goll and H.-J. Werner and H. Stoll},
journal = {Chem. Phys.},
volume = {346},
pages = {257},
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}
}
% CCSD(T)+PBE
@article{GolWerSto-PCCP-05,
author = {Erich Goll and Hans-Joachim Werner and Hermann Stoll},
journal = {Phys. Chem. Chem. Phys.},
volume = {7},
pages = {3917},
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}
}
@article{GonSch-PRL-99,
author = {X. Gonze and M. Scheffler},
journal = {Phys. Rev. Lett.},
volume = {82},
pages = {4416},
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}
}
@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.},
pages = {69},
volume = {265},
year = {1998}
}
@article{GorInd-PRA-88,
author = {O. Gorceix and P. Indelicato},
journal = {Phys. Rev. A},
volume = {37},
pages = {1087},
year = {1988}
}
@article{Gor-JCP-05,
author = {A. G\"orling},
journal = {J. Chem. Phys.},
volume = {123},
pages = {062203},
year = {2005}
}
%
@article{GorLev-IJQC-95,
author = {A. G\"orling and M. Levy},
journal = {Int. J. Quantum Chem. Symp.},
volume = {29},
pages = {93},
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}
}
% 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}
}
%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}
}
% 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},
}
%DFT for excited states
@article{Gor-PRA-96,
author = {A. G\"{o}rling},
journal = {Phys. Rev. A},
volume = {54},
pages = {3912},
year = {1996}
}
@article{Gor-PRA-98,
author = {A. G\"{o}rling},
journal = {Phys. Rev. A},
volume = {57},
pages = {3433},
year = {1998}
}
@article{Gor-PRA-99,
author = {A. G\"{o}rling},
journal = {Phys. Rev. A},
volume = {59},
pages = {3359},
year = {1999}
}
@misc{Gor-PRIV-XX,
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}
}
@article{Gor-PRL-99,
author = {A. G\"orling},
journal = {Phys. Rev. Lett.},
volume = {83},
pages = {5459},
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},
}
@article{GorSav-IJQC-09a,
author = {P. Gori-Giorgi and A; Savin},
journal = {Int. J. Quantum Chem.},
volume = {109},
pages = {1950},
year = {2009}
}
@article{GorSav-IJQC-09,
author = {P. Gori-Giorgi and A; Savin},
journal = {Int. J. Quantum Chem.},
volume = {109},
pages = {2410},
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}
}
@article{GorSav-JPCS-08,
author = {P. Gori-Giorgi and A. Savin},
journal = {J. Phys.: Conf. Ser.},
volume = {117},
pages = {012017},
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}
}
% 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}
}
% 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}
}
% 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}
}
% 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},
}
@article{GouDob-JCP-13,
author = {T. Gould and J. F. Dobson},
journal = {J. Chem. Phys.},
volume = {138},
pages = {014103},
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}
}
% RXH kernel
@article{Gou-JCP-12,
author = {T. Gould},
journal = {J. Chem. Phys.},
volume = {137},
pages = {111101},
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}
}
%
@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}
}
%
@article{GraCre-CPL-00,
author = {J. Grafenstein and D. Cremer},
title = {},
journal = {Chem. Phys. Lett.},
pages = {569},
year = {2000},
volume = {{316}}
}
%
@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}
}
%
@article{GraCre-PCCP-00,
author = {J. Gr\"afenstein and Dieter Cremer},
title = {},
journal = {Phys. Chem. Chem. Phys.},
volume = {2},
pages = {2091},
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}
}
@article{GraGro-CPL-95,
author = {T. Grabo and E. K. U. Gross},
title = {},
journal = {Chem. Phys. Lett.},
volume = {240},
pages = {141},
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}
}
@article{GraKraCre-JCP-04,
author = {J. Gr\"afenstein and E. Kraka and D. Cremer},
journal = {J. Chem. Phys.},
volume = {120},
pages = {524},
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}
}
% 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}
}
@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}
}
% 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}
}
@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}
}
%FMM
@article{GreRok-JCP-87,
author = {L. Greengard and V. Rokhlin},
title = {},
journal = {J. Comput. Phys.},
pages = {325},
year = {1987},
volume = {{73}}
}
% 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}
}
% CIS-DFT
@article{Gri-CPL-96,
author = {S. Grimme},
journal = {Chem. Phys. Lett.},
volume = {259},
pages = {128},
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}
}
%
@article{Gri-JCC-04,
author = {S. Grimme},
title = {},
journal = {J. Comput. Chem.},
pages = {1463},
year = {2004},
volume = {25}
}
% SCS-MP2
@article{Gri-JCP-03,
author = {S. Grimme},
journal = {J. Chem. Phys.},
volume = {118},
pages = {9095},
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}
}
%
@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}
}
# basis convergence
@article{GriLud-JPB-02,
author = {G. F. Gribakin and J. Ludlow},
journal = {J. Phys. B},
volume = {35},
pages = {339},
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}
}
@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}
}
@article{GriSie-JLMS-99,
author = {M. Grisemer and H. Siedentop},
journal = {J. London Math. Soc.},
volume = {60},
pages = {490},
year = {1999}
}
% 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}
}
@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
@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}
}
%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}
}
% 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}
}
%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}
}
% 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}
}
%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}
}
%
@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}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
% 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},
}
% 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},
}
%
@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}
}
%
@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}
}
%
@misc{GutSav-JJJ-XX,
author = {C. Gutl\'e and A. Savin},
title = {in preparation},
journal = {},
year = {},
pages = {},
volume = {{}},
note = {}
}
%
@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}
}
%
@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 = {}
}
% 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}
}
@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}
}
% 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},
}
% 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}
}
% RPA
@article{HanBou-MP-79,
author = {A. E. Hansen and T. D. Bouman},
journal = {Mol. Phys.},
volume = {37},
pages = {1713},
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}
}
% spion-densities using HSF identity
@article{Har-IJQC-80,
author = {J. E. Harriman},
journal = {Int. J. Quantum. Chem.},
volume = {17},
pages = {689},
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},
}
% oscillator strengths in HF and TDHF
@article{Har-JCP-69,
author = {R. A. Harris},
journal = {J. Chem. Phys.},
volume = {50},
pages = {3947},
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{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-PRL-09,
author = {Judith Harl and Georg Kresse},
journal = {Phys. Rev. Lett.},
volume = {103},
pages = {056401},
year = {2009}
}
% adiabatic connection for DFT
@article{Har-PRA-84,
author = {J. Harris},
title = {},
journal = {Phys. Rev. A},
volume = {{29}},
pages = {1648},
year = {1984},
}
% RPA for solids
@article{HarSchKre-PRB-10,
author = {J. Harl and L. Schimka and G. Kresse},
journal = {Phys. Rev. B},
volume = {81},
pages = {115126},
year = {2010}
}
@article{Has-B-70,
author = {W. K. Hastings},
title = "{Monte Carlo sampling methods using Markov chains and their applications}",
journal = {Biometrika},
volume = {57},
pages = {97},
year = {1970}
}
@article{HatSasNakPet-PTP-08,
author = {Naomichi Hatano and Keita Sasada and Hiroaki Nakamura and Tomio Petrosky},
title = {Some Properties of the Resonant State in Quantum Mechanics and Its Computation},
journal = {Prog. Theor. Phys.},
volume = {119},
pages = {187},
year = {2008}
}
@article{HauKlo-JCP-12,
author = "Haunschild, Robin and Klopper, Wim",
title = "New accurate reference energies for the G2/97 test set",
journal = "J. Chem. Phys.",
year = "2012",
volume = "136",
number = "16",
pages = "164102"
}
@Article{HauKlo-TCA-12,
author = { Haunschild, Robin and Klopper, Wim },
journal = {Theor. Chem. Acc.},
year = {2012},
pages = {1112},
volume = { 131 }
}
@Article{HauKlo-TCA-12-err,
author = {Haunschild, Robin and Klopper, Wim},
journal = {Theor. Chem. Acc.},
year = {2013},
pages = {1306},
volume = {132}
}
%CIS(D)
@article{HeaRicOumLee-CPL-94,
author = {M. Head-Gordon and R. J. Rico and M. Oumi and T. J. Lee},
title = {},
journal = {Chem. Phys. Lett.},
volume = {219},
pages = {21},
year = {1994}
}
% TD-MC-DFT and SOPPA+DFT
@article{HedHeiKneFroJen-JCP-13,
author = {E. D. Hedeg{\aa}rd and F. Heiden and S. Knecht and E. Fromager and H. J. Aa. Jensen},
journal = {J. Chem. Phys.},
volume = {139},
pages = {184308},
year = {2013}
}
@article{HedKneKieJenRei-JCP-15,
author = {E. D. Hedeg{\aa}rd and S. Knecht and J. S. Kielberg and H. J. Aa. Jensen and M. Reiher},
journal = {J. Chem. Phys.},
volume = {142},
pages = {224108},
year = {2015}
}
% Hedin equations, GW
@article{Hed-PR-65,
author = {L. Hedin},
title = {},
journal = {Phys. Rev.},
volume = {{139}},
pages = {A 796},
year = {1965},
}
%
@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}
}
@article{HedTouJen-JCP-18,
author = {Erik Donovan Hedeg{\aa}rd and Julien Toulouse and Hans J{\o}rgen Aagaard 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}
}
% Fit of Slater functions by Gaussian functions
@article{HehStePop-JCP-69,
author = {W. J. Hehre and R. F. Stewart and J. A. Pople},
year = {1969},
journal = {J. Chem. Phys.},
volume = {51},
pages = {2657},
}
%
@article{HelBar-JCP-10,
author = {Maria Hellgren and Ulf von Barth},
journal = {J. Chem. Phys.},
volume = {132},
pages = {044101},
year = {2010}
}
@ARTICLE{HelBar-PRB-07,
author = {Maria Hellgren and Ulf von Barth},
title = {Correlation potential in density functional theory at the GWA level:
Spherical atoms},
journal = {Phys. Rev. B},
year = {2007},
volume = {76},
pages = {075107},
doi = {10.1103/PhysRevB.76.075107},
keywords = {density functional theory; exchange interactions (electron); splines
(mathematics); excitons; nanostructured materials}
}
% TDEXX
@article{HelBar-PRB-08,
author = {M. Hellgren and U. von Barth},
journal = {Phys. Rev. B},
volume = {78},
pages = {115107},
year = {2008}
}
%
@article{HelCarRohRenRubSchRin-PRB-15,
author = {M. Hellgren and F. Caruso and D. R. Rohr and X. Ren and A. Rubio and M. Scheffler and P. Rinke},
journal = {Phys. Rev. B},
volume = {91},
pages = {165110},
year = {2015}
}
%
@article{HelCorJorKriOlsRuu-CR-12,
author = {T. Helgaker and S. Coriani and P. J{\o}rgensen and K. Kristensen and J. Olsen and K. Ruud},
title = {Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations},
journal = {Chem. Rev.},
volume = {112},
pages = {543},
year = {2012}
}
%
@article{HelGasIss-PRB-03,
author = {Slimane Hellal and Jean-Georges Gasser and Arezki Issolah},
title = {Static local-field correction from Monte Carlo studies of the homogeneous electron gas},
publisher = {APS},
year = {2003},
journal = {Phys. Rev. B},
volume = {68},
number = {9},
pages = {094204},
keywords = {Monte Carlo methods; electron gas; dielectric function; exchange interactions (electron); electron correlations},
}
% Quantum chemistry
@book{HelJorOls-BOOK-02,
author = {T. Helgaker and Poul J{\o}rgensen and Jeppe Olsen},
title = {Molecular Electronic-Structure Theory},
year = {2002},
publisher = {Wiley},
address = {Chichester}
}
% DFT
@book{HelJorOls-BOOK-16,
author = {T. Helgaker and Poul J{\o}rgensen and Jeppe Olsen},
title = {Density–Functional Theory: A Convex Treatment},
year = {2016},
publisher = {Wiley-Blackwell}
}
% 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}
}
@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}
}
%
@article{Hel-TALK-XX,
note = "{T. Helgaker, {\it Time-Independent Molecular Properties}, \url{http://folk.uio.no/helgaker/pres.html}}"
}
%
@article{HenBar-PRA-04,
author = {Thomas M. Henderson and Rodney J. Bartlett},
title = {Short-range corrections to the correlation hole},
publisher = {APS},
year = {2004},
journal = {Physical Review A (Atomic, Molecular, and Optical Physics)},
volume = {70},
number = {2},
eid = {022512},
numpages = {12},
pages = {022512},
keywords = {quantum chemistry; electron correlations; wave functions},
url = {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}
}
% 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}
}
% 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}
}
%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}
}
@article{HerSch-PRL-08,
author = {Andreas Hermann and Peter Schwerdtfeger},
journal = {Phys. Rev. Lett.},
volume = {101},
pages = {183005},
year = {2008}
}
% RPA-EXX
@article{HesGor-MP-10,
author = {A. He{\ss}elmann and A. G\"orling},
journal = {Mol. Phys.},
volume = {108},
pages = {359},
year = {2010}
}
% EXX-RPA
@article{HesGor-PRL-11,
author = {A. He{\ss}elmann and A. G\"orling},
journal = {Phys. Rev. Lett.},
volume = {106},
pages = {093001},
year = {2011}
}
%
@article{HesGotDelGor-JCP-07,
author = "{A. He{\ss}elmann, A. W. G\"otz, F. Della Sala, and A. G\"orling}",
journal = {J. Chem. Phys.},
volume = {127},
pages = {054102},
year = {2007}
}
% TD-DFT dispersion energies
@article{HesJan-CPL-03,
author = {A. He{\ss}elmann and G. Jansen},
journal = {Chem. Phys. Lett.},
volume = {367},
pages = {778},
year = {2003}
}
% DFT-SAPT
@article{HesJanSch-JCP-05,
author = {A. He{\ss}elmann and G. Jansen and M. Sch\"utz},
journal = {J. Chem. Phys.},
volume = {122},
pages = {014103},
year = {2005}
}
% RPA with third-order correction
@article{Hes-JCP-11,
author = {A. He{\ss}elmann},
journal = {J. Chem. Phys.},
volume = {134},
pages = {204107},
year = {2011}
}
%
@article{Hes-PCCP-06,
author = {A. He{\ss}elmann},
journal = {Phys. Chem. Chem. Phys.},
volume = {8},
pages = {563},
year = {2006}
}
% multipole expansion for erf
@article{HetSchStoWer-JCP-00,
author = {G. Hetzer and M. Sch\"utz and H. Stoll and H.-J. Werner},
year = {2000},
journal = {J. Chem. Phys.},
volume = {113},
pages = {9443}
}
@article{HeyPerScuMar-JCP-05,
author = {J. Heyd and J. E. Peralta and G. E. Scuseria and R. L. Martin},
title = {},
journal = {J. Chem. Phys.},
pages = {174101},
year = {2005},
volume = {{123}}
}
%HF-PBE exchange hybrid for short-range only
@article{HeyScuErn-JCP-03,
author = {J. Heyd and G. E. Scuseria and M. Ernzerhof},
title = {},
journal = {J. Chem. Phys.},
pages = {8207},
year = {2003},
volume = {{118}}
}
%HF-PBE exchange hybrid for short-range only; assessment on solids
@article{HeyScu-JCP-04b,
author = {J. Heyd and G. E. Scuseria},
title = {},
journal = {J. Chem. Phys.},
pages = {1187},
year = {2004},
volume = {{121}}
}
%HF-PBE exchange hybrid for short-range only; assessment
@article{HeyScu-JCP-04,
author = {J. Heyd and G. E. Scuseria},
title = {},
journal = {J. Chem. Phys.},
pages = {7274},
year = {2004},
volume = {{120}}
}
% BOVB
@article{HibHumByrLen-JCP-94,
author = "{P. C. Hiberty S. Humbel, C. P. Byrman and J. H. van Lenthe}",
journal = {J. Chem. Phys.},
volume = {101},
pages = {5969},
year = {1994}
}
% Three-electron bonds
@article{HibHum-JCP-94,
author = {P. C. Hiberty and S. Humbel and P. Archirel},
journal = {J. Chem. Phys.},
volume = {98},
pages = {11697},
year = {1994}
}
% VB methods
@article{HibSha-JComChem-07,
author = {P. C. Hiberty and S. Shaik},
journal = {J. Comput. Chem.},
pages = {137},
year = {2007},
volume = {28}
}
%BOVB
@article{HibSha-TCA-02,
author = {P. C. Hiberty and S. Shaik},
journal = {Theor. Chem. Acc.},
pages = {255},
year = {2002},
volume = {108}
}
@article{Hil-JCP-85,
author = {R. N. Hill},
journal = {J. Chem. Phys.},
volume = {83},
pages = {1173},
year = {1985}
}
@article{HilPetKniWer-JCP-09,
author = {J. G. Hill and K. A. Peterson and G. Knizia and H.-J. Werner},
journal = {J. Chem. Phys.},
volume = {131},
pages = {194105},
year = {2009}
}
% HSF idenity for delta(r1) and delta(r12)
@article{HilSucFei-PRA-78,
author = {J. Hiller and J. Sucher and G. Feinberg},
journal = {Phys. Rev. A},
volume = {18},
pages = {2399},
year = {1978}
}
%Tamm-Dancoff
@article{HirHea-CPL-99,
author = {So Hirata and Martin Head-Gordon},
title = {},
journal = {Chem. Phys. Lett.},
volume = {314},
pages = {291},
year = {1999},
}
@article{HirIvaGraBarBurTal-JCP-01,
author = {S. Hirata and S. Ivanov and I. Grabowski and R. J. Bartlett and K. Burke and J. D. Talman},
journal = {J. Chem. Phys.},
volume = {115},
pages = {1635},
year = {2001}
}
@article{HirIvaGraBar-JCP-02,
author = {S. Hirata and S. Ivanov and I. Grabowski and R. J. Bartlett},
journal = {J. Chem. Phys.},
volume = {116},
pages = {6468},
year = {2002}
}
% C6 by TDDFT OEP
@article{Hir-JCP-05,
author = {S. Hirata},
journal = {J. Chem. Phys.},
volume = {123},
pages = {026101},
year = {2005}
}
%
@article{HirNogSug-PRB-15,
author = {D. Hirose and Y. Noguchi and O. Sugino},
journal = {Phys. Rev. B},
volume = {91},
pages = {205111},
year = {2015}
}
%review multiconf TD methods
@article{HocHinBon-EPJST-14,
author = {D. Hochstuhl and C. M. Hinz and M. Bonitz},
journal = {Eur. Phys. J Spec. Top.},
volume = {223},
pages = {177},
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},
}
% 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},
}
% fully self-consistent GW on uniform electron gas
@article{HolBar-PRB-98,
author = {B. Holm and U. von Barth},
title = {},
journal = {Phys. Rev. B},
volume = {{57}},
pages = {2108},
year = {1998},
}
% Asymptotic expansions of local-field factor
@incollection{Hol-INC-87,
author = {A. Holas},
title = {},
booktitle = {Strongly Coupled Plasma Physics},
publisher = {Plenum},
address = {New York},
editor = {F. J. Rogers and H. E. Dewitt},
pages = {463-482},
year = {1987}
}
% Asymptotic expansions of local-field factor
@incollection{Hol-INC-91,
author = {A. Holas},
title = {},
booktitle = {Electronic Structure of Solids},
publisher = {Nova Science},
address = {New York},
editor = {P. Ziesche},
pages = {6-11},
year = {1991}
}
@article{HolPeg-JCP-18,
author = {J. W. Hollett and N. Pegoretti},
journal = {J. Chem. Phys.},
volume = {148},
pages = {164111},
year = {2018}
}
% acrolein
@article{Hol-SA-63,
author = {J. M. Hollas},
journal = {Spectrochim. Acta},
volume = {19},
pages = {1425},
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}}
}
% 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}}
}
%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}
}
@article{hubac:8779,
author = {Ivan Hubac and Jiri Pittner and Petr Carsky},
title = {Size-extensivity correction for the state-specific multireference Brillouin--Wigner coupled-cluster theory},
publisher = {AIP},
year = {2000},
journal = {The Journal of Chemical Physics},
volume = {112},
number = {20},
pages = {8779-8784},
keywords = {coupled cluster calculations; error correction},
url = {http://link.aip.org/link/?JCP/112/8779/1}
}
% Hubbard local-field
@article{Hub-PRSL-58,
author = {J. Hubbard},
title = {},
journal = {Proc. R. Soc. London, Ser. A},
volume = {{243}},
pages = {336},
year = {1958},
}
#
@article{HueGri-CP-08,
author = {Robert Huenerbein and Stefan Grimme},
journal = {Chem. Phys.},
volume = {343},
pages = {362},
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}}
}
%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 = {}
}
% local-field factor
@article{IchUts-PRB-81,
author = {S. Ichimaru and K. Utsumi},
title = {},
journal = {Phys. Rev. B},
volume = {{24}},
pages = {7385},
year = {1981},
}
%LR exact exhange + SR GGA exchange functional
@article{IikTsuYanHir-JCP-01,
author = {H. Iikura and T. Tsuneda and T. Yanai and K. Hirao},
title = {},
journal = {J. Chem. Phys.},
pages = {3540},
year = {2001},
volume = {{115}}
}
% LRD for excited states
@article{IkaNak-JCP-12,
author = {Yasuhiro Ikabata1 and Hiromi Nakai},
title = {},
journal = {J. Chem. Phys.},
pages = {124106},
year = {2012},
volume = {137}
}
% acrolein
@article{Inu-BCSJ-60,
author = {K. Inuzuka},
journal = {Bull. Chem. Soc. Jpn.},
volume = {33},
pages = {678},
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}
}
% calculations of denisties by HSF identity
@article{Ish-CPL-89,
author = {I. Ishida},
journal = {Chem. Phys. Lett.},
volume = {158},
pages = {217},
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},
}
% spin-densities using HSF identity
@article{Har-IJQC-86,
author = {K. Ishida},
journal = {Int. J. Quantum. Chem.},
volume = {30},
pages = {543},
year = {1986},
}
%
@article{Ism-PRB-10,
author = {S. Ismail-Beigi},
journal = {Phys. Rev. B},
volume = {81},
pages = {195126},
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}
}
@article{IvaHirBar-JCP-02,
author = {S. Ivanov and S. Hirata and R. J. Bartlett},
journal = {J. Chem. Phys.},
volume = {116},
pages = {1269},
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}
}
@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}
}
@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}
}
@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}
}
@article{IvaLev-JPCA-98,
author = {Stanislav Ivanov and Mel Levy},
journal = {J. Phys. Chem. A},
volume = {102},
pages = {3151},
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}
}
%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 = {}
}
%
@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}
}
@article{JacDucBla-JCTC-15,
author = {D. Jacquemin and I. Duchemin and X. Blase},
journal = {J. Chem. Theory Comput.},
volume = {11},
pages = {3290},
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
@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}
}
% 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
@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}
}
% 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}
}
% range-separated RPA
@article{JanHenScu-JCP-09,
author = {B. G. Janesko and T. M. Henderson and G. E. Scuseria},
journal = {J. Chem. Phys.},
volume = {130},
pages = {081105},
year = {2009}
}
%
@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}
}
@article{Jan-PRB-78,
author = {J. F. Janak},
journal = {Phys. Rev. B},
volume = {18},
pages = {7165},
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}
}
% 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}
}
%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}}
}
% MCSCF
@article{JenAgr-CP-86,
author = {H. J. Aa. Jensen and H. Agren},
title = {},
journal = {Chem. Phys.},
volume = {104},
pages = {229},
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},
}
% methylene
@article{JenBun-JCP-88,
author = {P. Jensen and P. R. Bunker},
journal = {J. Chem. Phys.},
volume = {89},
pages = {1327},
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
@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}
}
% 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}}
}
% 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}}
}
% 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}}
}
@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}
}
% 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}
}
% 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}
}
% 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}
}
@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}
}
%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}}
}
@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}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
@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}).}
}
@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
@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}
}
%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}}
}
%
@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}
}
@article{Kar-JCP-03,
author = {V. V. Karasiev},
journal = {J. Chem. Phys.},
volume = {118},
pages = {8576},
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}
}
% 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}
}
% 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}
}
% 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}
}
% intracule for studying Hund's rule
@article{Kat-PRA-72,
author = {J. Katriel},
journal = {Phys. Rev. A},
volume = {5},
pages = {1990},
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}
}
# 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}
}
% 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}
}
%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}
}
@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}
}
% 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}
}
%Cusp pair density
@article{Kim-PRA-73,
author = {J. C. Kimball},
journal = {Phys. Rev. A},
pages = {1648},
year = {1973},
volume = {{7}}
}
%gxc(0) for rs->0
@article{Kim-PRB-76,
author = {J. C. Kimball},
journal = {Phys. Rev. B},
pages = {2371},
year = {1976},
volume = {14}
}
% 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}
}
@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
@article{Kla-PRB-03,
author = {T. Klamroth},
journal = {Phys. Rev. B},
volume = {68},
pages = {245421},
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}
}
# 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}
}
# 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}
}
%
@article{Klo-MP-01,
author = {W. Klopper},
journal = {Mol. Phys.},
volume = {99},
pages = {481},
year = {2001}
}
@article{KloSam-JCP-02,
author = {W. Klopper and C. M. Samson},
journal = {J. Chem. Phys.},
volume = {116},
pages = {6397},
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},
}
%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}
}
% MRCI
@article{KnoWer-CPL-88,
author = {P. J. Knowles and H-J. Werner},
title = {},
journal = {Chem. Phys. Lett.},
pages = {145},
year = {1988},
volume = {{514}}
}
% 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}
}
% I(0) and d(0), Z-dependence
@article{Kog-JCP-01b,
author = {T. Koga},
journal = {J. Chem. Phys.},
volume = {114},
pages = {102},
year = {2001}
}
% MCSCF intracule for Be
@article{Kog-JCP-02,
author = {T. Koga},
journal = {J. Chem. Phys.},
volume = {116},
pages = {6614},
year = {2002}
}
% energy functional of intracule
@article{Kog-JCP-90,
author = {T. Koga},
journal = {J. Chem. Phys.},
volume = {93},
pages = {5856},
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}
}
% second moments of intracules
@article{KogMat-JCP-01,
author = {T. Koga and H. Matsuyama},
journal = {J. Chem. Phys.},
volume = {115},
pages = {3984},
year = {2001}
}
%
@article{KogMat-JCP-97,
author = {T. Koga and H. Matsuyama},
journal = {J. Chem. Phys.},
volume = {107},
pages = {10062},
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}}
}
%
@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}}
}
%
@article{Koh-CPL-93,
author = {W. Kohn},
journal = {Chem. Phys. Lett.},
volume = {208},
pages = {167},
year = {1993}
}
% LR/LR separation
@misc{KohHan-JJJ-XXa,
author = {W. Kohn and W. Hanke},
note = {unpublished}
}
% LR/LR separation
@misc{KohHan-JJJ-XX,
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}
}
%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}
}
%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}}
}
%Kohn-Sham method
@article{KohSha-PR-65,
author = {W. Kohn and L. J. Sham},
journal = {Phys. Rev.},
pages = {A1133},
year = {1965},
volume = {140}
}
%
@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}
}
% STO-NG for QMC
@misc{KolReiAss-JJJ-XX,
author = {A. Kollias and P. Reinhardt and R. Assaraf},
title = {},
journal = {},
year = {},
pages = {},
volume = {},
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}
}
% 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}
}
@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}
}
@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}
}
@article{KosKos-JCP-86,
author = {R. Kosloff and D. Kosloff},
journal = {J. Comput. Phys.},
volume = {63},
pages = {363},
year = {1986}
}
% Delta SCF
@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}
}
@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}
}
@article{KozMar-JCC-13,
author = {S. Kozuch and J. M. L. Martin},
journal = {J. Comput. Chem.},
volume = {34},
pages = {2327},
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}
}
% MCSCF
@article{Kra-CP-92,
author = {E. Kraka},
title = {},
journal = {Chem. Phys.},
volume = {161},
pages = {141},
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}
}
@article{KraKlaSaa-JCP-05,
author = {Pascal Krause and Tillmann Klamroth and Peter Saalfrank},
journal = {J. Chem. Phys.},
volume = {123},
pages = {074105},
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}
}
@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}
}
%FHNC method
@article{Kro-AP-84,
author = {E. Krotscheck},
title = {},
journal = {Ann. Phys.},
pages = {1},
year = {1984},
volume = {{155}}
}
%FHNC method
@article{Kro-JLTP-77,
author = {E. Krotscheck},
title = {},
journal = {J. Low Temp. Phys.},
pages = {199},
year = {1977},
volume = {{27}}
}
%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}}
}
%FHNC method
@article{Kro-PRA-77,
author = {E. Krotscheck},
title = {},
journal = {Phys. Rev. A},
pages = {397},
year = {1977},
volume = {{15}}
}
%
@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
@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}}
}
%
@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},
}
@article{KryZie-JCTC-13,
author = {M. Krykunov and T. Ziegler},
journal = {J. Chem. Theory Comput.},
volume = {9},
pages = {2761},
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}
}
%periodic KS
@article{KudScu-PRB-00,
author = {K. N. Kudin and G. E. Scuseria},
journal = {Phys. Rev. B},
volume = {61},
pages = {16440},
year = {2000}
}
% TRK sum rule
@article{Kuh-ZP-25,
author = {W. Kuhn},
title = {},
journal = {Z. Phys.},
volume = {33},
pages = {408},
year = {1925}
}
@article{Kul-PRA-87b,
author = {Kenneth C. Kulander},
journal = {Phys. Rev. A},
volume = {36},
pages = {2726},
year = {1987}
}
#
@article{KulSau-CP-12,
author = {O. Kullie and T. Saue},
journal = {Chem. Phys.},
volume = {395},
pages = {54},
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}
}
% 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}
}
@article{KurPer-PRB-99,
author = {S. Kurth and J. P. Perdew},
journal = {Phys. Rev. B.},
volume = {59},
pages = {10461},
year = {1999}
}
@article{KutKlo-JCP-91,
author = {W. Kutzelnigg and W. Klopper},
journal = {J. Chem. Phys.},
volume = {94},
pages = {1985},
year = {1991}
}
@article{KutMor-JCP-92,
author = "{W. Kutzelnigg and J. D. Morgan III}",
journal = {J. Chem. Phys.},
volume = {96},
pages = {4484},
year = {1992}
}
#TDCC
@article{Kva-JCP-12,
author = {S. Kvaal},
journal = {J. Chem. Phys.},
volume = {136},
pages = {194109},
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, 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},
}
% 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}
}
% 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}
}
%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}}
}
%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}}
}
%wave vector analysis of LDA
@article{LanPer-PRB-77,
author = {D. C. Langreth and J. P. Perdew},
title = {},
journal = {Phys. Rev. B},
pages = {2884},
year = {1977},
volume = {{15}}
}
%wave vector analysis of GEA
@article{LanPer-PRB-80,
author = {D. C. Langreth and J. P. Perdew},
title = {},
journal = {Phys. Rev. B},
pages = {5469},
year = {1980},
volume = {{21}}
}
% RPA used for metallic surface
@article{LanPer-SSC-75,
author = {D. C. Langreth and J. P. Perdew},
journal = {Solid State Commun.},
volume = {17},
pages = {1425},
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}
}
% 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}
}
@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}
}
%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}
}
% Review of DFT
@article{Lee-AQC-03,
author = {Robert van Leeuwen},
title = {Density functional approach to the many-body problem: key concepts and exact functionals},
journal = {Adv. Quantum Chem.},
volume = {43},
pages = {24-94},
year = {2003},
}
@ARTICLE{LeeBae-PRA-94,
author = "{R. van Leeuwen and E. J. Baerends}",
journal = {Phys. Rev. A},
volume = {49},
pages = {2421},
year = {1994}
}
@article{LeeConNemLopDru-PRE-11,
author = "{R. M. Lee, G. J. Conduit, N. Nemec, P. L\'opez Rios, and N. D. Drummond}",
title = "{Strategies for improving the efficiency of quantum Monte Carlo calculations}",
journal = {Phys. Rev. E},
volume = {83},
pages = {066706},
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}
}
% 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}
}
@article{LeeGriBae-ZPD-95,
author = "{R. van Leeuwen, O. Gritsenko, and E. J. Baerends}",
journal = {Z. Phys. D},
volume = {33},
pages = {229},
year = {1995}
}
% Newton optimization method in QMC
@article{LeeMelRap-JCP-05,
author = {Myung Won Lee and Massimo Mella and Andrew M. Rappe},
year = {2005},
journal = {J. Chem. Phys.},
volume = {112},
pages = {244103},
}
% vdW-DF2
@article{LeeMurKonLunLan-PRB-10,
author = {K. Lee and E. D. Murray and L. Kong and B. I. Lundqvist and D. C. Langreth},
title = {Higher-accuracy van der Waals density functional},
journal = {Phys. Rev. B},
volume = {82},
pages = {081101},
year = {2010}
}
% CCSD
@article{LeeRic-CPL-88,
author = {T. J. Lee and J. E. Rice},
journal = {Chem. Phys. Lett.},
volume = {150},
pages = {406},
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}
}
% 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}
}
% CAP
@article{LefWya-JCP-83,
author = {Claude Leforestier and Robert E. Wyatt},
year = {1983},
journal = {J. Chem. Phys.},
volume = {78},
pages = {2334}
}
% C6 coefficients
@article{LeiDobGro-JCC-99,
author = {M. Lein and J. F. Dobson and E. K. U. Dobson},
journal = {J. Comput. Chem.},
volume = {20},
pages = {12},
year = {1999}
}
% dynamical exchange-correlation kernel
@article{LeiGroPer-PRB-00,
author = {Manfred Lein and E. K. U. Gross and John P. Perdew},
title = {},
journal = {Phys. Rev. B},
volume = {{61}},
pages = {13431},
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}}
}
@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}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
% 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},
}
% 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}
}
% 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},
}
% generalized Brillouin theorem
@article{LevBer-IJQC-68,
author = {B. Levy and G. Berthier},
journal = {Int. J. Quantum Chem.},
volume = {2},
pages = {307},
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}
}
@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}
}
@article{LevNag-PRL-99,
author = {M. Levy and A. Nagy},
journal = {Phys. Rev. Lett.},
volume = {83},
pages = {4361},
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}
}
%Scaling relations/virial
@article{LevPer-PRA-85,
author = {M. Levy and J. P. Perdew},
journal = {Phys. Rev. A},
pages = {2010},
year = {1985},
volume = {32}
}
%
@article{LevPer-PRB-93,
author = {M. Levy and J. P. Perdew},
journal = {Phys. Rev. B},
volume = {48},
pages = {11638},
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}
}
%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}
}
%v-representability
@article{Lev-PRA-82,
author = {M. Levy},
journal = {Phys. Rev. A},
pages = {1200},
year = {1982},
volume = {26}
}
%Scaling relations and adiabatic connection
@article{Lev-PRA-91,
author = {M. Levy},
journal = {Phys. Rev. A},
pages = {4637},
year = {1991},
volume = {43}
}
@ARTICLE{LevSov-PRA-84,
author = {Z. H. Levine and P. Soven},
journal = {Phys. Rev. A},
volume = {29},
pages = {625},
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}
}
%
@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},
}
%
@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},
}
%Lieb Legendre transform universal transform
@article{Lie-IJQC-83,
author = {E. H. Lieb},
title = {},
journal = {Int. J. Quantum Chem.},
pages = {24},
year = {1983},
volume = {{24}}
}
%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}}
}
@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},
}
%
@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}
}
@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
@article{LinRyuLiu-JCP-91,
author = {R. Lindh and U. Ryu and B. Liu},
title = {},
journal = {J. Chem. Phys.},
pages = {5889},
year = {1991},
volume = {{95}}
}
% Levy-Lieb functional is Gateaux differentiable for v-rep densities
@article{LinSal-AQC-03,
author = {Ingvar Lindgren and Sten Salomonson},
title = {Differentiability in density-functional theory},
journal = {Adv. Quantum Chem.},
volume = {43},
pages = {95-117},
year = {2003},
}
% wM05-D
@article{LinTsaLiCha-JCP-12,
author = {Y.-S. Lin and C.-W. Tsai and G.-D. Li and J.-D. Chai},
journal = {J. Chem. Phys.},
volume = {136},
pages = {154109},
year = {2012}
}
% Newton optimization method in QMC
@article{LinZhaRap-JCP-00,
author = {Xi Lin and Hongkai Zhang and Andrew M. Rappe},
year = {2000},
journal = {J. Chem. Phys.},
volume = {112},
pages = {2650},
}
%
@article{LiuEggRefKroNea-JCP-17,
author = {Zhen-Fei Liu and David A. Egger and Sivan Refaely-Abramson and Leeor Kronik and Jeffrey B. Neaton},
journal = {J. Chem. Phys.},
volume = {146},
pages = {092326},
year = {2017}
}
% density at nucleus from global formula
@article{LiuParNag-PRA-95,
author = {S. Liu and R. G. Parr and A. Nagy},
journal = {Phys. Rev. A},
volume = {52},
pages = {2645},
year = {1995}
}
% BNL range-separated functional
@article{LivBae-PCCP-07,
author = {E. Livshits and R. Baer},
journal = {Phys. Chem. Chem. Phys.},
volume = {9},
pages = {2932},
year = {2007}
}
%
@article{LjuKovFerFoeSan-PRB-15,
author = {M. P. Ljungberg and P. Koval and F. Ferrari and D. Foerster and D. S\'anchez-Portal},
journal = {Phys. Rev. B},
volume = {92},
pages = {075422},
year = {2015}
}
@article{LocHea-JCP-07,
author = {Rohini C. Lochan and Martin Head-Gordon},
journal = {J. Chem. Phys.},
volume = {126},
pages = {164101},
year = {2007}
}
% intermolecular forces
@article{Lon-DFS-65,
author = {H. C. Longuet-Higgins},
title = {},
journal = {Discuss. Faraday Soc.},
volume = {40},
pages = {7},
year = {1965}
}
% London dispersion forces
@article{Lon-ZP-30,
author = {F. London},
journal = {Z. Physik},
volume = {63},
pages = {245},
year = {1930}
}
@article{LooGil-WIRES-16,
author = {Pierre-Francois Loos and Peter M. W. Gill},
title = {The uniform electron gas},
journal = {WIREs Comput. Mol. Sci.},
volume = {6},
pages= {410},
year = {2016},
note = {doi: 10.1002/wcms.1257}
}
@article{LopGov-JCTC-11,
author = {K. Lopata and N. Govind},
title = {Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores},
journal = {J. Chem. Theory Comput.},
volume = {7},
pages = {1344},
year = {2011}
}
@article{LopGov-JCTC-13,
author = {K. Lopata and N. Govind},
journal = {J. Chem. Theory Comput.},
volume = {9},
pages = {4939},
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}
}
% 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}}
}
% 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}
}
%
@article{LotBar-JCP-11,
author = {V. Lotrich and R. J. Bartlett},
journal = {J. Chem. Phys.},
volume = {134},
pages = {184108},
year = {2011}
}
% review
@article{Low-AP-56,
author = {P.-O. L\"owdin},
journal = {Adv. Phys.},
volume = {5},
pages = {1},
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}
}
% HF symmetry dilemma
@ARTICLE{Low-RMP-63,
author = {P.-O. L\"owdin},
journal = {Rev. Mod. Phys.},
volume = {35},
pages = {496},
year = {1963}
}
@article{LowShu-PR-56,
author = {P.-O. L\"owdin and H. Shull},
journal = {Phys. Rev.},
volume = {101},
pages = {1730},
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}
}
%
@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}
}
% 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}
}
@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}
}
% acrolein
@article{Lut-ZPC-23,
author = {A. Luthy},
journal = {Z. Phys. Chem., Stoechiom. Verwandtschaftsl.},
volume = {107},
pages = {284},
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}
}
%
@misc{LynZhaTru-JJJ-XX,
note = {The geometries are available in the Minnesota Databases for Chemistry and Solid-State Physics at http://comp.chem.umn.edu/db/.}
}
% Correlation GEA for rs -> 0
@article{MaBru-PR-68,
author = {S.-K. Ma and K. A. Brueckner},
title = {},
journal = {Phys. Rev.},
volume = {{165}},
pages = {165},
year = {1968},
}
% RHEG
@article{MacVos-JPC-79,
author = {A. H. MacDonald and S. H. Vosko},
journal = {J. Phys. C},
pages = {2977},
year = {1978},
volume = {12}
}
% QMC on noble gaz
@article{MaDruTowNee-PRE-05,
author = {A. Ma and N. D. Drummond and M. D. Towler and R. J. Needs},
journal = {Phys. Rev. E},
volume = {71},
pages = {066704},
year = {2005},
}
%
@book{Mah-BOOK-09,
author = {Gerald D. Mahan},
title = {Quantum Mechanics in a Nutshell},
year = {2009},
publisher = {Princeton University Press},
address = {Princeton}
}
% Dressed TDDFT for double excitations
@article{MaiZhaCavBur-JCP-04,
author = {N. T. Maitra and F. Zhang and R. J. Cave and K. Burke},
journal = {J. Chem. Phys.},
volume = {120},
pages = {5932},
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}
}
%
@article{MalMcd-JPC-96,
author = {N. O. J. Malcolm and J. J. W. McDouall},
journal = {J. Phys. Chem.},
volume = {100},
pages = {10131},
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}
}
@article{ManLuc-JCP-01,
author = {S. Manten and A. L\"uchow},
journal = {J. Chem. Phys.},
volume = {115},
pages = {5362},
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}
}
% 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}
}
% extrapolation schemes
@article{Mar-CPL-96,
author = {J. M. L. Martin},
journal = {Chem. Phys. Lett.},
volume = {259},
pages = {669},
year = {1996},
}
@ARTICLE{MarGarRub-PRL-06,
author = {Marini, A. and Garc\'ia-Gonz\'alez, P. and Rubio, A.},
title = { First-Principles Description of Correlation Effects in Layered Materials},
journal = {Phys. Rev. Lett.},
year = {2006},
volume = {96},
pages = {136404},
abstract = {We present a first-principles description of anisotropic materials
characterized by having both weak (dispersionlike) and strong covalent
bonds, based on the adiabatic-connection fluctuation-dissipation
theorem with density functional theory. For hexagonal boron nitride
the in-plane and out-of-plane bonding as well as vibrational dynamics
are well described both at equilibrium and when the layers are pulled
apart. Bonding in covalent and ionic solids is also described. 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.}
}
@article{MarHeiKle-WIRES-18,
author = {Christel M. Marian and Adrian Heil and Martin Kleinschmidt},
title = {The DFT/MRCI method},
journal = {WIREs Comput. Mol. Sci.},
pages= {e1394},
year = {2018},
note = {doi: 10.1002/wcms.1394}
}
% 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}
}
% DOSD
@article{MarMea-JCP-78,
author = {D. J. Margoliash and W. J. Meath},
journal = {J. Chem. Phys.},
volume = {68},
pages = {1426},
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
@article{MaRohMol-PRB-09,
author = {Y. Ma and M. Rohlfing and C. Molteni},
journal = {Phys. Rev. B},
volume = {80},
pages = {241405},
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},
}
%
@article{MarWer-JPCA-09,
author = {O. Marchetti and H.-J. Werner},
journal = {J. Phys. Chem. A},
volume = {113},
pages = {11580},
year = {2009}
}
%
@article{Math10-PROG-15,
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)}"
}
% 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}
}
%
@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}
}
%
@article{Mat-S-02,
author = {A. E. Mattson},
title = {},
journal = {Science},
volume = {298},
pages = {759},
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}
}
%
@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},
}
@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},
}
% McWeeny
@book{McW-BOOK-92,
author = {R. McWeeny},
title = {Methods of Molecular Quantum Mechanics. Second Edition},
year = {1992},
publisher = {Academic Press},
address = {London}
}
%
@article{Mcw-CCA-84,
author = {R. McWeeny},
title = {},
journal = {Croat. Chem. Acta},
volume = {57},
pages = {865},
year = {1984}
}
@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}
}
% 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},
}
% 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}
}
@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}
}
@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}
}
%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}}
}
@article{Mil-PR-65,
author = "{W. L. McMillan}",
title = "{Ground state of liquid He$^4$}",
journal = {Phys. Rev.},
volume = {138},
pages = {A442},
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}
}
@article{Mit-PRA-81,
author = {M. H. Mittleman},
journal = {Phys. Rev. A},
volume = {24},
pages = {1167},
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},
}
%
@book{Moi-BOOK-11,
author = {Nimrod Moiseyev},
title = {Non-Hermitian Quantum Mechanics},
year = {2011},
publisher = {Cambridge University Press},
address = {Cambridge}
}
@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},
}
@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
@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},
}
% 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
@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
@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}}
}
% 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}}"
}
% Molpro, short
@misc{Molproweb-PROG-XX,
title={MOLPRO, a package of ab initio programs},
note= {\url{http://www.molpro.net}}
}
% 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}
}
%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}
}
@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}
}
@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}
}
% 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}
}
@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}
}
@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}
}
@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}
}
% Morse potential
@article{Mor-PR-29,
author = {P. M. Morse},
journal = {Phys. Rev.},
volume = {34},
pages = {57},
year = {1929},
}
% MWDA
@article{MorSen-PRB-91,
author = {S. Moroni and G. Senatore},
title = {},
journal = {Phys. Rev. B},
volume = {{44}},
pages = {9864},
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}
}
% 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}
}
%
@article{MosSan-IJQC-91,
author = {F. Moscardo and E. San-Fabian},
title = {},
journal = {Int. J. Quantum. Chem.},
pages = {23},
year = {1991},
volume = {{40}}
}
%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}
}
% 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},
}
% 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}
}
% 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}
}
% 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}
}
@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}
}
@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}
}
@article{MusReiAngTou-JCP-15,
author = {B. Mussard and P. Reinhardt and J. G. \'Angy\'an and J. Toulouse},
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.}
}
%
@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}
}
@article{MusRocJanAng-JJJ-XX,
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}
}
@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}
}
%
@article{Nag-IJQC-98,
author = {A. Nagy},
journal = {Int. J. Quantum Chem.},
volume = {70},
pages = {681},
year = {1998}
}
%
@article{Nag-JCP-06,
author = {\'A. Nagy},
title = {},
journal = {J. Chem. Phys.},
volume = {125},
pages = {184104},
year = {2006}
}
@article{NagLev-PRA-01,
author = {A. Nagy and M. Levy},
journal = {Phys. Rev. A},
volume = {63},
pages = {052502},
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}
}
% 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.]}
}
% 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.]}
}
@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}
}
% 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}
}
# 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}
}
@article{NeuBae-JCP-89a,
author = {D. Neuhasuer and M. Baer},
journal = {J. Chem. Phys.},
volume = {90},
pages = {4351},
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},
}
%
@article{NeuNobHan-MP-96,
author = {R. Neumann and R. H. Nobes and N. C. Handy},
journal = {Mol. Phys.},
volume = {87},
pages = {1},
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}
}
% RPA
@article{NguGal-JCP-10,
author = {Huy-Viet Nguyen and Giulia Galli},
journal = {J. Chem. Phys.},
volume = {132},
pages = {044109},
year = {2010}
}
@article{NguGir-PRB-09,
author = {Huy-Viet Nguyen and Stefano de Gironcoli},
journal = {Phys. Rev. B.},
volume = {79},
pages = {205114},
year = {2009}
}
% 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}
}
# 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}
}
@article{NigBlo-PRL-88,
author = {M. P. Nightingale and H. Blote},
journal = {Phys. Rev. Lett.},
volume = {60},
pages = {1562},
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},
}
% 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},
}
% 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}
}
% 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}}
}
%
@article{NiqFucGon-JCP-03,
author = {Y. M. Niquet and M. Fuchs and X. Gonze},
journal = {J. Chem. Phys.},
volume = {118},
pages = {9504},
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}
}
% 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}
}
% 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}
}
% 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}
}
@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/}
}
@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}
}
% 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}
}
% 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}
}
%Uniform electron gas
@article{NozPin-PR-58,
author = {P. Nozi\`eres and D. Pines},
journal = {Phys. Rev.},
pages = {442},
year = {1958},
volume = {111}
}
% polarization propagator review
@article{Odd-AQC-78,
author = {Jens Oddershede},
title = {Polarization Propagator Calculations},
journal = {Adv. Quantum Chem.},
volume = {11},
pages = {275},
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}
}
%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}}
}
% 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}
}
% 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}
}
% 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}
}
% 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}}
}
% Erratum
@article{OrtBal-PRB-err-97,
author = {G. Ortiz and P. Ballone},
title = {},
journal = {Phys. Rev. B},
pages = {9970},
year = {1997},
volume = {{56}}
}
% 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
@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}
}
% self-consistent RPA
@article{OstKar-CPL-71,
author = {N. Ostlund and M. Karplus},
journal = {Chem. Phys. Lett.},
volume = {11},
pages = {450},
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}}
}
%Overhauser model
@article{Ove-CJP-95,
author = {A. W. Overhauser},
title = {},
journal = {Can. J. Phys.},
pages = {683},
year = {1995},
volume = {{73}}
}
@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"
}
% 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}
}
% 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}
}
@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}
}
@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}
}
% 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}
}
% 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}
}
% 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}
}
% spin-adapted CC
@article{Pal-JCP-77,
author = {J. Paldus},
journal = {J. Chem. Phys.},
volume = {67},
pages = {303},
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}}
}
@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}
}
% HCN solid
@article{Pan-CPL-93,
author = {I. Panas},
journal = {Chem. Phys. Lett.},
volume = {201},
pages = {255},
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}).}
}
@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}
}
% 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}
}
@article{PasGidPer-PRA-13,
author = {E. Pastorczak and N. I. Gidopoulos and K. Pernal},
journal = {Phys. Rev. A},
volume = {87},
pages = {062501},
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}
}
% 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}}
}
% Rumer basis
@book{Pauncz-BOOK-79,
author = {R. Pauncz},
title = {Spin Eigenfunctions},
publisher = {Plenum Press},
address = {New York},
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}
}
%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 = {{}}
}
% 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}
}
% 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}
}
% 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}
}
@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}
}
% 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}
}
%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)}
}
%MCSCF+DFT in Dalton
@misc{PedJen-JJJ-XX_fr,
author = {J. K. Pedersen and H. J. A. Jensen},
note = {non publié}
}
% 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}
}
@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}
}
%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}
}
%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}}
}
%
@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}
}
% 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}
}
%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}}
}
% 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}
}
% 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}
}
% first RPA+
@article{Per-IJQC-93,
author = {J. P. Perdew},
journal = {Int. J. Quantum. Chem.: Quantum Chem. Symp.},
volume = {27},
pages = {93},
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}
}
% 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},
}
% 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}}
}
% 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}
}
% 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}}
}
% 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}
}
%
@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}
}
%
@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}
}
%DMFT+DFT
@article{Per-PRA-10,
author = {Katarzyna Pernal},
journal = {Phys. Rev. A},
volume = {81},
pages = {052511},
year = {2010}
}
% improve LM correlation
@article{Per-PRB-86,
author = {J. P. Perdew},
title = {},
journal = {Phys. Rev. B},
volume = {{33}},
pages = {8822},
year = {1986},
}
% exchange GEA
@article{Per-PRL-85,
author = {J. P. Perdew},
title = {},
journal = {Phys. Rev. Lett.},
volume = {{55}},
pages = {1665},
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}
}
%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}}
}
% 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},
}
% 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},
}
@article{PerZun-PRB-81,
author = {J. P. Perdew and A. Zunger},
journal = {Phys. Rev. B},
volume = {23},
pages = {5048},
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}
}
%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}
}
% 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}
}
% 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}
}
%
@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}
}
%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}
}
@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}
}
% M11
@article{PevTru-JPCL-11,
author = {Roberto Peverati and Donald G. Truhlar},
journal = {J. Phys. Chem. Lett.},
volume = {2},
pages = {2810},
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}
}
@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{PhiKanZgi-JCP-15,
author = {J. J. Phillips and A. A. Kananenka and D. Zgid},
journal = {J. Chem. Phys.},
volume = {142},
pages = {194108},
year = {2015}
}
@article{PicGos-MP-73,
author = {B. T. Pickup and O. Goscinski},
journal = {Mol. Phys.},
volume = {26},
pages = {1013},
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 = {}
}
% periodic Hartree-Fock
@article{PisDov-IJQC-80,
author = {C. Pisani and R. Dovesi},
journal = {Int. J. Quantum Chem.},
volume = {17},
pages = {501},
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}
}
@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}
}
%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}}
}
%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}}
}
%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 = {}
}
%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}}
}
@article{PorDer-PRA-02,
author = {S. G. Porsev and A. Derevianko},
journal = {Phys. Rev. A},
volume = {65},
pages = {020701(R)},
year = {2002}
}
% basis sets
@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}
}
% 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},
}
%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}}
}
%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}
}
% Pulay force
@article{Pul-MP-69,
author = {P. Pulay},
title = {},
journal = {Mol. Phys.},
volume = {17},
pages = {197},
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},
}
% 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/}
}
@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}}
}
%
@article{RabBaeNeu-PRB-15,
author = {E. Rabani and R. Baer and D. Neuhauser},
journal = {Phys. Rev. B},
volume = {91},
pages = {235302},
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}
}
%Raimes
@book{Rai-BOOK-72,
author = {S. Raimes},
title = {Many-electron theory},
year = {1972},
publisher = {North-Holland Publishing Company},
address = {Amsterdam-London}
}
%review DFT Rajagopal
@article{Raj-ACP-80,
author = {A. K. Rajagopal},
journal = {Adv. Chem. Phys.},
pages = {59},
year = {1980},
volume = {41}
}
%
@article{RajCal-PRB-73,
author = {A. K. Rajagopal and J. Callaway},
journal = {Phys. Rev. B},
volume = {7},
pages = {1912},
year = {1973}
}
@article{Raj-JPC-78,
author = {A. K. Rajagopal},
journal = {J. Phys. C},
volume = {11},
pages = {L943},
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}
}
% Breit Rajagopal
@article{RamRaj-PRA-82,
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}
}
% 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}
}
% 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}
}
%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 = {}
}
%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 = {}
}
@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}
}
@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}
}
@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}
}
@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}
}
% 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}
}
% h rings
@article{ReiMal-JCP-98,
author = {P. Reinhardt and J. P. Malrieu},
journal = {J. Chem. Phys.},
volume = {109},
pages = {7632},
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}
}
%
@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}
}
% TRK sum rule
@article{ReiTho-ZP-25,
author = {F. Reiche and W. Thomas},
title = {},
journal = {Z. Phys.},
volume = {34},
pages = {510},
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},
journal = {Theor. Chem. Acc.},
volume = {137},
pages = {168},
year = {2018},
doi = {10.1007/s00214-018-2370-5}
}
@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}
}
#
@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}
}
% 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}
}
% 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},
}
# 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}
}
@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}}
}
% Gap-shift
@article{ReySav-IJQC-98,
author = {J. Rey and A. Savin},
title = {},
journal = {Int. J. Quantum. Chem.},
pages = {581},
year = {1998},
volume = {{69}}
}
@article{RheHea-JPCA-07,
author = {Y. M. Rhee and M. Head-Gordon},
journal = {J. Phys. Chem. A},
volume = {111},
pages = {5314},
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},
}
% 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},
}
%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}
}
% 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}
}
@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}
}
% 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}
}
% BSE for molecules
@article{Roh-IJQC-00,
author = {M. Rohlfing},
journal = {Int. J. Quantum. Chem.},
volume = {80},
pages = {807},
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}
}
% 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}
}
% 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}
}
% 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}
}
@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}
}
% 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}
}
% 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}
}
% 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}
}
%
@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}
}
@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}
}
@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}
}
@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}}
}
% EOM
@article{Row-RMP-68,
author = {D. J. Rowe},
title = {},
journal = {Rev. Mod. Phys.},
volume = {40},
pages = {153},
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}
}
% Rumer basis
@article{Rumer-32,
author = {G. Rumer},
title = {},
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}
}
% 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}
}
% 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}
}
@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}
}
@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}
}
% derivative discontinuity
@article{SagPer-PRA-08,
author = {E. Sagvolden and J. P. Perdew},
journal = {Phys. Rev. A},
volume = {77},
pages = {012517},
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}
}
% 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}
}
@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}
}
@article{SamHar-JPB-06,
author = {P. Samal and M. K. Harbola},
journal = {J. Phys. B},
volume = {39},
pages = {4065},
year = {2006}
}
@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}
}
@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}
}
%
@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}}
}
@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}
}
% RPA as ring CCD
@article{San-PL-65,
author = {E. A. Sanderson},
journal = {Phys. Lett.},
volume = {19},
pages = {141},
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}
}
% 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},
}
% importance sampling for intracules
@article{SarGalBue-CPC-99,
author = {A. Sarsa and F. J. G\'alvez and E. Buend\'ia},
journal = {Comp. Phys. Comm.},
volume = {121},
pages = {493},
year = {1999}
}
% Intracules fron He to Ne in VMC
@article{SarGalBue-JCP-98,
author = {A. Sarsa and F. J. G\'alvez and E. Buend\'ia},
journal = {J. Chem. Phys.},
volume = {109},
pages = {7075},
year = {1998}
}
% intracules of hydrides in hf
@article{SarUgaBoy-JPB-90,
author = {C. Sarasola and J. M. Ugalde and R. J. Boyd},
journal = {J. Phys. B},
volume = {23},
pages = {1095},
year = {1990}
}
%
@article{SatNak-JCP-09,
author = {T. Sato and H. Nakai},
title = {},
journal = {J. Chem. Phys.},
pages = {224104},
year = {2009},
volume = {131}
}
%
@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}
}
@article{SauHel-JCC-02,
author = {T. Saue and T. Helgaker},
journal = {J. Comput. Chem.},
volume = {23},
pages = {814},
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}
}
%
@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}
}
%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}
}
%Atomic LDA
@article{SavCol-JMS-00a,
author = {A. Savin and F. Colonna},
title = {},
journal = {J. Mol. Struct. (Theochem)},
pages = {501},
year = {2000},
volume = {{39}}
}
%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}}
}
%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}
}
#
@article{Sav-CP-09,
author = {A. Savin},
journal = {Chem. Phys.},
volume = {356},
pages = {91},
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}}
}
% 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}}
}
%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}
}
%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}
}
%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}
}
@article{Sav-JCP-11,
author = {A. Savin},
journal = {J. Chem. Phys.},
volume = {134},
pages = {214108},
year = {2011}
}
@article{Sav-JCP-14,
author = {A. Savin},
journal = {J. Chem. Phys.},
volume = {140},
pages = {18A509},
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}}
}
@article{Sav-JCTC-09,
author = {A. Savin},
title = {},
journal = {J. Chem. Theory Comput.},
volume = {5},
pages = {822},
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}
}
%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}}
}
@misc{Sce-ARX-09,
author = {A. Scemama},
note = {\url{http://arxiv.org/abs/0909.5012v1}}
}
@article{SceBenJacCafLoo-JCP-18,
author = {Scemama,Anthony and Benali,Anouar and Jacquemin,Denis and Caffarel,Michel and Loos,Pierre-François },
title = {Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes},
journal = {J. Chem. Phys.},
volume = {149},
pages = {034108},
year = {2018}
}
% perturbative EFP
@misc{SceFil-ARX-XX,
author = {A. Scemama and C. Filippi},
url = {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},
}
% perturbation theory in delta
@article{Sch-AP-59,
author = {C. Schwartz},
journal = {Ann. Phys. (N.Y.)},
volume = {6},
pages = {156},
year = {1959}
}
% GAMESS
@article{SchBalBoaElbGorJenKosMatNguSuWinDupMon-JCC-93,
author = {M. W. Schmidt and K. K. Baldridge and J. A. Boatz and S. T. Elbert and M. S. Gordon and J. H. Jensen and S. Koseki and N. Matsunaga and K. A. Nguyen and S. J. Su and T. L. Windus and M. Dupuis and J. A. Montgomery},
title = {},
journal = {J. Comput. Chem.},
pages = {1347},
year = {1993},
volume = {{14}}
}
%
@article{SchBudFil-JCP-04,
author = {Friedemann Schautz and F. Buda and Claudia Filippi},
year = {2004},
journal = {J. Chem. Phys.},
volume = {121},
pages = {5836},
}
% basis set exchange
@article{SchDidElsSunGurChaLiWin-JCIM-07,
author = {K. L. Schuchardt and B. T. Didier and T. Elsethagen and L. Sun and V. Gurumoorthi and J. Chase and J. Li and T. L. Windus},
journal = {J. Chem. Inf. Model.},
volume = {47},
pages = {1045},
year = {2007},
}
% EFP for CI optimization
@article{SchFah-JCP-02,
author = {Friedemann Schautz and Stephen Fahy},
year = {2002},
journal = {J. Chem. Phys.},
volume = {116},
pages = {3533},
}
% EFP for CI and orbital optimization
@article{SchFil-JCP-04,
author = {F. Schautz and C. Filippi},
title = "{Optimized Jastrow-Slater wave functions for ground and excited states:
Application to the lowest states of ethene}",
year = {2004},
journal = {J. Chem. Phys.},
volume = {120},
pages = {10931}
}
% review MCSCF
@article{SchGor-ARPC-98,
author = {M. W. Schmidt and M. S. Gordon},
title = "{The construction and interpretation of MCSCF wavefunctions}",
journal = {Annu. Rev. Phys. Chem.},
pages = {233},
year = {1998},
volume = {49}
}
%
@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}}
}
% 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}
}
@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}
}
% 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}
}
% New Hybrid DFT
@article{SchGri-PCCP-07,
author = {T. Schwabe and S. Grimme},
journal = {Phys. Chem. Chem. Phys.},
pages = {3397},
year = {2007},
volume = {9}
}
% 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}
}
@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}
}
@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}
}
@article{SchKoc-PRA-00,
author = {R. Schnabel and M. Kock},
journal = {Phys. Rev. A},
volume = {61},
pages = {062506},
year = {2000}
}
% basis convergence
@article{Sch-PR-62,
author = {C. Schwartz},
journal = {Phys. Rev.},
volume = {126},
pages = {1015},
year = {1962}
}
% ADC propagator method
@article{Sch-PRA-82,
author = {J. Schirmer},
journal = {Phys. Rev. A},
volume = {26},
pages = {2395},
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},
}
# methylene
@article{Sch-SCI-86,
author = {H. F. Schaefer},
journal = {Science},
volume = {231},
pages = {1100},
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}
}
@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}
}
% 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}
}
@article{SeiGorSav-PRA-07,
author = {M. Seidl and P. Gori-Giorgi and A. Savin},
journal = {Phys. Rev. A},
volume = {75},
pages = {042511},
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}
}
% 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}
}
%
@article{SeiPerKur-PRL-00,
author = {M. Siedl and J. P. Perdew and S. Kurth},
journal = {Phys. Rev. Lett.},
volume = {84},
pages = {5070},
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}
}
% 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}
}
% 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}
}
@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}
}
@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}
}
%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}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
@article{ShaHor-PR-53,
author = {R. T. Sharp and G. K. Horton},
journal = {Phys. Rev.},
volume = {90},
pages = {317},
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}
}
%viriel theorem for Ts and Ex
@article{Sha-PRA-70,
author = {L. J. Sham},
journal = {Phys. Rev. A},
pages = {969},
year = {1970},
volume = {1}
}
@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}
}
% VB diagrams
@article{ShaShu-Angew-99,
author = {S. Shaik and A. Shurki},
title = {},
journal = {Angew. Chem. Int. Ed.},
pages = {586},
year = {1999},
volume = {38}
}
% 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}
}
@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}
}
@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}}
}
@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}
}
%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}
}
@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}
}
% 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}
}
% 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}
}
% 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}
}
% self-consistent RPA
@article{ShiMck-JCP-71,
author = {T.-I. Shibuya and V. McKoy},
journal = {J. Chem. Phys.},
volume = {54},
pages = {1738},
year = {1971}
}
% 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).}
}
% 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}
}
%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}}
}
% 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},
}
@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}
}
%
@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}
}
% Slater exchange
@article{Sla-PR-51,
author = {J. C. Slater},
title = {},
journal = {Phys. Rev.},
volume = {81},
pages = {385},
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}
}
@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}
}
% 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},
}
% 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}}
}
@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}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
% 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}
}
% forces
@article{SorCap-JCP-10,
author = {S. Sorella and L. Capriotti},
journal = {J. Chem. Phys.},
volume = {133},
pages = {234111},
year = {2010}
}
% C2 and benzene dimer in QMC with geminal wave functions
@article{SorCasRoc-JCP-07,
author = {S. Sorella and M. Casula and D. Rocca},
journal = {J. Chem. Phys.},
volume = {127},
pages = {014105},
year = {2007}
}
% Stochastic Reconfiguration
@article{Sor-PRB-01,
author = {S. Sorella},
title = {},
journal = {Phys. Rev. B},
volume = {64},
pages = {024512},
year = {2001},
}
% Stochastic Reconfiguration with Hessian acceleration
@article{Sor-PRB-05,
author = {S. Sorella},
title = "{Wave function optimization in the variational Monte Carlo method}",
journal = {Phys. Rev. B},
volume = {71},
pages = {241103},
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}
}
@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}
}
@misc{SouShaTou-JJJ-XX-sup,
note = {See supplementary material.}
}
%correlation et fluctuation
@article{SpiMalMayZur-TCA-XX,
author = {F. Spiegelmann and J. P. Malrieu and D. Maynau and J. P. Zurru},
title = {},
journal = {Theoret. Chim. Acta},
pages = {},
year = {},
volume = {}
}
@article{StaScuPerDavKat-PRA-06,
author = {V. N. Staroverov and G. E. Scuseria and J. P. Perdew and E. R. Davidson and J. Katriel},
journal = {Phys. Rev. A},
volume = {74},
pages = {044501},
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}
}
# 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}
}
#
@article{SteAltFroDec-CP-97,
author = "{M. Stener, G. De Alti, G. Fronzoni, P. Decleva}",
journal = {Chem. Phys.},
volume = {222},
pages = {197},
year = {1997}
}
%
@article{SteAutGovKroBae-JPCL-12,
author = {T. Stein and J. Autschbach and N. Govind and L. Kronik and R. Baer},
journal = {J. Phys. Chem. Lett.},
volume = {3},
pages = {3740},
year = {2012}
}
%
@article{SteCor-JCTC-11,
author = {S. N. Steinmann and C. Corminboeuf},
title = {Comprehensive Benchmarking of a Density-Dependent Dispersion Correction},
journal = {J. Chem. Theory Comput.},
volume = {7},
pages = {3567},
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}
}
@article{SteDec-JCP-00,
author = {M. Stener and P. Decleva},
journal = {J. Chem. Phys.},
volume = {112},
pages = {10871},
year = {2000}
}
@article{SteDec-JPB-97,
author = {M. Stener and P. Decleva},
journal = {J. Phys. B,},
volume = {30},
pages = {4481},
year = {1997}
}
@article{SteDecLis-JPB-95,
author = {M. Stener and P. Decleva and A. Lisini},
journal = {J. Phys. B,},
volume = {28},
pages = {4973},
year = {1995}
}
% in particular B3LYP functional in Gaussian
@article{SteDevChaFri-JPC-94,
author = {P. J. Stephens and F. J. Devlin and C. F. Chabalowski and M. J. Frisch},
journal = {J. Phys. Chem.},
pages = {11623},
year = {1994},
volume = {98}
}
@article{SteFroDec-JCP-05,
author = {M. Stener and G. Fronzoni and P. Decleva},
journal = {J. Chem. Phys.},
volume = {122},
pages = {234301},
year = {2005}
}
% Fit of Slater functions by Gaussian functions
@article{Ste-JCP-70,
author = {R. F. Stewart},
year = {1970},
journal = {J. Chem. Phys.},
volume = {52},
pages = {431},
}
% tuned range-separated TDDFT
@article{SteKroBae-JACS-09,
author = {T. Stein and L. Kronik and R. Baer},
journal = {J. Am. Chem. Soc.},
volume = {131},
pages = {2818},
year = {2009}
}
%BNL RSH functional
@article{SteKroBae-JCP-09,
author = {T. Stein and L. Kronik and R. Baer},
journal = {J. Chem. Phys.},
year = {2009},
volume = {131},
pages = {244119}
}
@article{SteTofFroDec-JCP-06,
author = {M. Stener and D. Toffoli and G. Fronzoni and P. Decleva},
journal = {J. Chem. Phys.},
volume = {124},
pages = {114306},
year = {2006}
}
@article{SteTofFroDec-TCA-07,
author = {M. Stener and D. Toffoli and G. Fronzoni and P. Decleva},
journal = {Theor. Chem. Acc.},
volume = {117},
pages = {943},
year = {2007}
}
@article{SteYan-JCP-13,
author = {S. N. Steinmann and W. Yang},
journal = {J. Chem. Phys.},
volume = {139},
pages = {074107},
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}}
}
@article{StoGolPre-TCA-80,
author = {H. Stoll and C.M.E. Pavlidou and H. Preuss},
title = {},
journal = {Theor. Chim. Acta},
pages = {29},
year = {1980},
volume = {{55}}
}
%SIC Ec with spin resolution
@article{StoPavPre-TCA-78,
author = {H. Stoll and C.M.E. Pavlidou and H. Preuss},
title = {},
journal = {Theor. Chim. Acta},
pages = {143},
year = {1978},
volume = {{49}}
}
First mention to CI-DFT
@incollection{StoSav-INC-85,
author = {H. Stoll and A. Savin},
title = {Density Functionals for Correlation Energies of Atoms and Molecules},
booktitle = {Density Functional Methods in Physics},
publisher = {Plenum},
address = {New York},
editor = {R. M. Dreizler and J. da Providencia},
pages = {177-207},
year = {1985}
}
@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}
}
% accurate calculation along linear adiabatic connection for vdW
@article{StrKumCorSagTeaHel-JCP-11,
author = {Marie D. Str{\o}msheim and N. Kumar and S. Coriani and E. Sagvolden and Andrew M. Teale and Trygve Helgaker},
journal = {J. Chem. Phys.},
volume = {135},
pages = {194109},
year = {2011}
}
% review on Green's functions
@article{Str-RNC-88,
author = {G. Strinati},
journal = {Rivista del Nuovo Cimento},
volume = {11},
pages = {1},
year = {1988}
}
% generalisation of HSF identity to scattering states
@article{SucDra-PRA-79,
author = {J. Sucher and R. J. Drachman},
journal = {Phys. Rev. A},
volume = {21},
pages = {424},
year = {1979}
}
@article{Suc-PRA-80,
author = {J. Sucher},
journal = {Phys. Rev. A},
volume = {22},
pages = {348},
year = {1980}
}
%
@article{SuePurZhaKraWal-PRB-07,
author = {M. Suewattana and W. Purwanto and S. Zhang and H. Krakauer and E. J. Walter},
journal = {Phys. Rev. B},
volume = {75},
pages = {245123},
year = {2007}
}
%
@article{Suh-CPL-83,
author = {S. Suhai},
journal = {Chem. Phys. Lett.},
volume = {96},
pages = {619},
year = {1983}
}
%
@article{SuLiTru-JCP-16,
author = {Haoyu S. Yu and Shaohong L. Li and Donald G. Truhlar},
journal = {J. Chem. Phys.},
volume = {145},
pages = {130901},
year = {2016}
}
% relativistic DFT calculations of atomic C6 coefficients
@article{SulNorSau-MP-12,
author = {D. Sulzer and P. Norman and T. Saue},
title = {},
journal = {Mol. Phys.},
volume = {110},
pages = {2535},
year = {2012}
}
@article{SunMarCsoRuzHaoKimKrePer-PRB-11,
Author = {Jianwei Sun and Martijn Marsman and Gabor I. Csonka and Adrienn Ruzsinszky and Pan Hao and Yoon-Suk Kim and Georg Kresseand John P. Perdew},
Journal = {Phys. Rev. B},
Volume = {84},
Pages ={035117},
Year = {2011}
}
@article{SunRuzPer-PRL-15,
title = {Strongly Constrained and Appropriately Normed Semilocal Density Functional},
author = {Jianwei Sun and Adrienn Ruzsinszky and John P. Perdew},
journal = {Phys. Rev. Lett.},
volume = {115},
pages = {036402},
year = {2015}
}
%O2
@article{SuSongWuHibSha-JCC-07,
author = {P. Su and L. Song and W. Wu and P. C. Hiberty and S. Shaik},
journal = {J. Comput. Chem.},
volume = {28},
pages = {185},
year = {2007}
}
@article{SuXu-JCTC-15,
author = {N. Q. Su and X. Xu},
journal = {J. Chem. Theory Comput.},
volume = {11},
pages = {4677},
year = {2015}
}
@article{SuXu-MP-16,
author = {N. Q. Su and X. Xu},
journal = {Mol. Phys.},
volume = {114},
pages = {1207},
year = {2016}
}
@article{SuYanMorXu-JPCA-14,
author = {N. Q. Su and W. Yang and P. Mori-S\'anchez and X. Xu},
journal = {J. Phys. Chem. A},
volume = {118},
pages = {9201},
year = {2014}
}
%Gradient expanions
@article{SveBar-IJQC-95,
author = {P. S. Svendsen and U. von Barth},
title = {},
journal = {Int. J. Quantum. Chem.},
pages = {351},
year = {1995},
volume = {{56}}
}
%
@article{SzaMul-CR-12,
author = {P. G. Szalay and T. M\"uller and G. Gidofalvi and H. Lischka and R. Shepard},
title = {Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications},
journal = {Chem. Rev.},
volume = {108},
pages = {112},
year = {2012}
}
@book{SzaOst-BOOK-96,
author = {A. Szabo and N. S. Ostlund},
title = {Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory},
year = {1996},
publisher = {Dover},
address = {New York}
}
% rpa
@article{SzaOst-IJQC-77,
author = {A. Szabo and N. S. Ostlund},
journal = {Int. J. Quantum Chem.},
volume = {S11},
pages = {389},
year = {1977}
}
% RPA
@article{SzaOst-JCP-77,
author = {A. Szabo and N. S. Ostlund},
journal = {J. Chem. Phys.},
volume = {67},
pages = {4351},
year = {1977}
}
@article{SzaPfeMurBarVerSchLeg-IJQC-15,
author = {S. Szalay and M. Pfeffer and V. Murg and G. Barcza and F. Verstraete and R. Schneider and O. Legeza},
title = {Tensor Product Methods and Entanglement Optimization for Ab Initio Quantum Chemistry},
journal = {Int. J. Quantum Chem.},
pages = {1342},
year = {2015},
volume = {{115}}
}
% full variational molecualr orbital method
@article{TacMorSuzIgu-IJQC-98,
author = {M. Tachikawa and K. Mori and K. Suzuki and K. Iguchi},
journal = {Int. J. Quantum Chem.},
volume = {70},
pages = {491},
year = {1998}
}
% Simultaneous optimization of orbitals, exponents, centers, geometry
@article{TacOsa-JCP-00,
author = {M. Tachikawa and Y. Osamura},
journal = {J. Chem. Phys.},
volume = {113},
pages = {4942},
year = {2000}
}
% full variational molecualr orbital method
@article{TacTanMor-IJQC-99,
author = {M. Tachikawa and K. Taneda and K. Mori},
journal = {Int. J. Quantum Chem.},
volume = {75},
pages = {497},
year = {1999}
}
@article{TakHohMalMarShe-JCP-10,
author = {T. Takatani and E. G. Hohenstein and M. Malagoli and M. S. Marshall and C. D. Sherrill},
title = {},
journal = {J. Chem. Phys.},
pages = {144104},
year = {2010},
volume = {132}
}
@article{TakYamYam-CPL-02,
author = {R. Takeda and S. Yamanaka and K. Yamaguchi},
title = {},
journal = {Chem. Phys. Lett.},
volume = {366},
pages = {321},
year = {2002}
}
%Fractional Occupation Numbers, ethylene
@article{TakYamYam-IJQC-03,
author = {R. Takeda and S. Yamanaka and K. Yamaguchi},
title = {Fractional Occupation Numbers and Spin Density Functional Calculations of Degenerate Systems},
journal = {Int. J. Quantum Chem.},
pages = {317},
year = {2003},
volume = {{93}}
}
@article{TakYamYam-IJQC-04,
author = {R. Takeda and S. Yamanaka and K. Yamaguchi},
journal = {Int. J. Quantum Chem.},
pages = {463},
year = {2004},
volume = {{96}}
}
% 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},
}
%
@article{Tal-PRL-86,
author = {James D. Talman},
journal = {Phys. Rev. Lett.},
volume = {57},
pages = {1091},
year = {1989}
}
@article{TalSha-PRA-76,
author = {J. D. Talman and W. F. Shadwick},
journal = {Phys. Rev. A},
volume = {14},
pages = {36},
year = {1976}
}
%
@article{TanKobYamYosYam-JCP-89,
author = {K. Tanaka and H. Kobayashi and S. Yamanaka and K. Yoshizawa and T. Yamaba},
journal = {J. Chem. Phys.},
volume = {91},
pages = {3724},
year = {1989}
}
% interaction potentials for rare-gas dimers
@article{TanToe-JCP-03,
author = {K. T. Tang and J. P. Toennies},
journal = {J. Chem. Phys.},
volume = {118},
pages = {4976},
year = {2003}
}
% TPSS
@article{TaoPerStaScu-PRL-03,
author = {J. Tao and J. P. Perdew and V. N. Staroverov and G. E. Scuseria},
journal = {Phys. Rev. Lett.},
volume = {91},
pages = {146401},
year = {2003}
}
% TDDFT and QMC on oxirane with classical dynamics
@article{TapTavRotFilCas-JCP-08,
author = {E. Tapavicza and I. Tavernelli and U. Rothlisberger and C. Filippi and M. E. Casida},
journal = {J. Chem. Phys.},
volume = {129},
pages = {124108},
year = {2008}
}
% B2K-PLYP and mPW2K-PLYP double-hybrid functionals
@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}
}
%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}}
}
@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"
}
%
@book{TDDFT-BOOK-06,
author = {},
title = {Time-Dependent Density Functional Theory},
series = {Lecture Notes in Physics Vol. 706},
editor = {M. L. Marques and C. A. Ullrich and F. Nogueira and A. Rubio and K. Burke and E. K. U. Gross},
publisher = {Springer},
address = {Berlin},
year = {2006}
}
%
@book{TDDFT-BOOK-12,
author = {},
title = {Fundamentals of Time-Dependent Density Functional Theory},
series = {Lecture Notes in Physics Vol. 837},
editor = {M. A. L. Marques and N. T. Maitra, F. M. S. Nogueira, E. K. U. Gross, A. Rubio},
publisher = {Springer},
address = {Berlin},
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}
}
% 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}
}
% 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}
}
%
@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}
}
% 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}
}
@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}
}
% 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}
}
% Very accurate intracule for He
@article{Tha-CPL-03,
author = {A. J. Thakkar},
journal = {Chem. Phys. Lett.},
volume = {381},
pages = {80},
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}
}
% 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}
}
% 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},
}
% 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}
}
% 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}
}
%
@book{Tho-BOOK-61,
author = {D. J. Thouless},
title = {The Quantum Mechanics of Many Body Systems},
publisher = {Academic Press},
address = {New York},
year = {1961}
}
% TRK sum rule
@article{Tho-NAT-25,
author = {W. Thomas},
title = {},
journal = {Naturwissenschaften},
volume = {13},
pages = {627},
year = {1925}
}
% RPA
@article{Tho-NP-61,
author = {D. J. Thouless},
journal = {Nucl. Phys.},
volume = {22},
pages = {78},
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
@article{TiaChe-PRB-06,
author = {M. L. Tiago and J. R. Chelikowsky},
journal = {Phys. Rev. B},
volume = {73},
pages = {205334},
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}
}
%
@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
@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}
}
@ARTICLE{TofSteDec-PRA-06,
author = {D. Toffoli and M. Stener and P. Decleva},
journal = {Phys. Rev. A},
volume = {73},
pages = {042704},
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},
}
% dielectric function
@article{ToiWoo-PRB-71,
author = {F. Toigo and T. O. Woodruff},
title = {},
journal = {Phys. Rev. B},
volume = {{4}},
pages = {371},
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},
}
%
@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}
}
%
@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},
}
@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}
}
% 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}
}
% 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}
}
% 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.}
}
@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}
}
@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}
}
%
@article{TozHan-JCP-98,
author = {D. J. Tozer and N. C. Handy},
journal = {J. Chem. Phys.},
volume = {109},
pages = {10180},
year = {1998}
}
% calculation of delta(r1)
@article{Tri-JPB-80,
author = {H. P. Trivedi},
journal = {J. Phys. B},
volume = {13},
pages = {839},
year = {1980}
}
% Infinite-basis extrapolation scheme
@article{Tru-CPL-98,
author = {D. G. Truhlar},
journal = {Chem. Phys. Lett.},
volume = {294},
pages = {45},
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}
}
% 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}
}
%
@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}
}
% 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}
}
% 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}
}
%
@book{Ull-BOOK-11,
author = {Carsten A. Ullrich},
title = {Time-Dependent Density-Functional Theory: Concepts and Applications},
publisher = {OUP Oxford},
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}
}
% 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},
}
@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.}
}
% 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}
}
% 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},
}
% variance minimization
@article{Umr-IJQC-89,
author = {C. J. Umrigar},
title = {},
journal = {Int. J. Quantum Chem.},
pages = {217},
year = {1989},
volume = {{23}}
}
% 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}
}
% 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},
}
% Accelerated Metropolis
@article{Umr-PRL-93,
author = {C. J. Umrigar},
title = "{Accelerated Metropolis method}",
year = {1993},
journal = {Phys. Rev. Lett.},
volume = {71},
pages = {408},
}
@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}
}
@misc{Umr-UNP-XXb,
author = {C. J. Umrigar},
note = {unpublished}
}
@misc{Umr-UNP-XX,
author = {C. J. Umrigar},
note = {unpublished}
}
@misc{Umr-UNP-XX_fr,
author = {C. J. Umrigar},
note = {non publié}
}
% 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}
}
% 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}
}
% dielectric function
@article{UtsIch-PRB-80a,
author = {K. Utsumi and S. Ichimaru},
title = {},
journal = {Phys. Rev. B},
volume = {{22}},
pages = {1522},
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},
}
% Functional with ensemble
@article{Val-JCP-80a,
author = {S. M. Valone},
title = {},
journal = {J. Chem. Phys.},
volume = {73},
pages = {4653},
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},
}
%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}}
}
@article{VitDelGor-JCP-05,
author = "{V. Vitale, F. Della Sala, and A. G\"orling}",
journal = {J. Chem. Phys.},
volume = {122},
pages = {244102},
year = {2005}
}
%Martin Vogt, GW
@phdthesis{Vog-THESIS-03,
author = {M. Vogt},
title = {Spectral Moments in the Homogeneous Electron Gas},
school = {University of Cambridge},
year = {2003},
address = {}
}
% G0W0 on uniform electron gas
@article{VogZimNee-PRB-04,
author = {M. Vogt and R. Zimmermann and R. J. Needs},
title = {},
journal = {Phys. Rev. B},
volume = {{69}},
pages = {045113},
year = {2004},
}
%VWN
@article{VosWilNus-CJP-80,
author = {S. J. Vosko and L. Wilk and M. Nusair},
title = {},
journal = {Can. J. Phys.},
pages = {1200},
year = {1980},
volume = {{58}}
}
% relativistic corrections in DMC
@article{VrbDepRot-JCP-88,
author = {J. Vrbik and M. F. DePasquale and S. M. Rothstein},
journal = {J. Chem. Phys.},
volume = {88},
pages = {3784},
year = {1988}
}
% search for electric dipole moment of electron
@article{VutCamGurHutparPatPetSpaDoyGabDem-JPB-10,
author = {A. C. Vutha and W. C. Campbell and Y. V. Gurevich and N. R. Hutzler and M. Parsons and D. Patterson and E. Petrik and B. Spaun and J. M. Doyle and G. Gabrielse and D. DeMille},
journal = {J. Phys. B},
volume = {43},
pages = {074007},
year = {2010}
}
%LC-wPBE
@article{VydScu-JCP-06,
author = {O. A. Vydrov and G. E. Scuseria},
journal = {J. Chem. Phys.},
volume = {125},
pages = {234109},
year = {2006}
}
@article{VydScuPer-JCP-07,
author = {Vydrov, O. A. and Scuseria, G. E. and Perdew, J. P.},
title = {Tests of functionals for systems with fractional electron number},
journal = {J. Chem. Phys.},
year = {2007},
volume = {126},
pages = {154109}
}
%
@article{VydVoo-JCP-09,
author = {O. A. Vydrov and T. van Voorhis},
journal = {J. Chem. Phys.},
pages = {104105},
year = {2009},
volume = {130}
}
%
@article{VydVoo-JCP-10b,
author = {O. A. Vydrov and T. V. Voorhis},
title = "{Nonlocal van der Waals density functional: The simpler the better}",
journal = {J. Chem. Phys.},
pages = {244103},
year = {2010},
volume = {133}
}
%
@article{VydVoo-PRL-09,
author = {O. A. Vydrov and T. van Voorhis},
title = {},
journal = {Phys. Rev. Lett.},
pages = {063004},
year = {2009},
volume = {103}
}
% acrolein experiments
@article{Wal-TFS-45,
author = {A. D. Walsh},
journal = {Trans. Faraday Soc.},
volume = {41},
pages = {498},
year = {1945}
}
%
@article{WanGauWul-JCP-08,
author = "{F. Wang, J. Gauss, and C. van W\"ullen}",
journal = {J. Chem. Phys.},
volume = {129},
pages = {064113},
year = {2008}
}
%pair correlation function UEG, reciprocal space and analysis of the log(rs)
@article{WanPer-PRB-91,
author = {Y. Wang and J.P. Perdew},
title = {},
journal = {Phys. Rev. B},
pages = {13298},
year = {1991},
volume = {{44}}
}
%
@article{WanSch-JCP-96,
author = {S. G. Wang and W. H. E. Schwarz},
title = {},
journal = {J. Chem. Phys.},
pages = {4641},
year = {1996},
volume = {{105}}
}
% comment on density at nucleus from global formula
@article{WanSchSmi-PRA-00,
author = {J. Wang and H. L. Schmider and V. H. Smith},
journal = {Phys. Rev. A},
volume = {62},
pages = {016501},
year = {2000}
}
%
@article{WanSmi-IJQC-94,
author = {J. Wang and V. H. Smith},
journal = {Int. J. Quantum. Chem.},
volume = {49},
pages = {147},
year = {1994}
}
% intracule and extracule for Ne, H2, LiH
@article{WanTriSmi-JCP-92,
author = {J. Wang and A. N. Tripathi and V. H. Smith},
journal = {J. Chem. Phys.},
volume = {97},
pages = {9188},
year = {1992},
}
% intracules and x-ray scattering
@article{WanTriSmi-JCP-94,
author = {J. Wang and A. N. Tripathi and V. H. Smith},
journal = {J. Chem. Phys.},
volume = {101},
pages = {4842},
year = {1994},
}
% spin-flip TDDFT noncollinear
@article{WanZie-JCP-04,
author = {F. Wang and T. Ziegler},
journal = {J. Chem. Phys.},
volume = {121},
pages = {12191},
year = {2004}
}
@article{WasBur-PRL-05,
author = {A. Wasserman and K. Burke},
journal = {Phys. Rev. Lett.},
volume = {95},
pages = {163006},
year = {2005}
}
@article{WasMaiBur-PRL-03,
author = {A. Wasserman and N. T. Maitra and K. Burke},
journal = {Phys. Rev. Lett.},
volume = {91},
pages = {263001},
year = {2003}
}
% mesured and calculated position intracules of CO, N2, O2
@article{WatKamYamUdaMul-MP-04,
author = {Noboru Watanabe and Yohei Kamata and Kota Yamauchi and Yasuo Udagawa and Thomas M\"uller},
title = {},
journal = {Mol. Phys.},
volume = {102},
pages = {649},
year = {2004},
}
%
@article{WeiDelGor-JCP-08,
author = {M. Weimer and F. Della Sala and A. G\"orling},
title = {Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation},
journal = {J. Chem. Phys.},
volume = {128},
pages = {144109},
year = {2008}
}
@article{WenBer-JCTC-11,
author = {Shuhao Wen and Gregory J. O. Beran},
journal = {J. Chem. Theory Comput.},
volume = {7},
pages = {3733},
year = {2011}
}
% MRCI
@article{WerKno-JCP-88,
author = {H.-J. Werner and P. J. Knowles},
title = {},
journal = {J. Chem. Phys.},
pages = {5003},
year = {1988},
volume = {{89}}
}
@article{werner:3144,
author = {Hans-Joachim Werner and Ernst-Albrecht Reinsch},
title = {The self-consistent electron pairs method for multiconfiguration reference state functions},
publisher = {AIP},
year = {1982},
journal = {The Journal of Chemical Physics},
volume = {76},
issue = {6},
page = {3144-3156},
keywords = {CONFIGURATION INTERACTION; ELECTRON CORRELATION; ELECTRONIC STRUCTURE; WAVE FUNCTIONS; DIPOLE MOMENTS; POTENTIAL ENERGY; MOLECULAR MODELS},
url = {http://link.aip.org/link/?JCP/76/3144/1}
}
% Weyl
@book{Weyl-56,
author = {H. Weyl},
title = {Theory of Groups and Quantum Mechanics},
publisher = {Dover},
address = {New York},
year = {1956}
}
@article{WhiBur-JCP-05,
author = {Takeyce K. Whittingham and Kieron Burke},
title = {Relations between coordinate and potential scaling in the high-density limit},
year = {2005},
journal = {J. Chem. Phys.},
volume = {122},
number = {13},
pages = {134108}
}
%aug-cc-pV6Z from B to Ne
@article{WilMouDun-JMS-96,
author = {A. K. Wilson and T. v. Mourik and T. H. Dunning},
journal = {J. Mol. Struct.},
volume = {388},
pages = {339},
year = {1996}
}
%aug-cc-pVnZ from Ga to Kr
@article{WilWooPetDun-JCP-99,
author = {A.K. Wilson and D.E. Woon and K.A. Peterson and T.H.Dunning},
journal = {J. Chem. Phys.},
volume = {110},
pages = {7667},
year = {1999}
}
% vdW
@article{WodJanRagCor-JPCA-08,
author = "{M. D. Wodrich, D. F. Jana, P. v. R. Schleyer, and C. Corminboeuf}",
journal = {J. Phys. Chem. A},
volume = {112},
pages = {11495},
year = {2008}
}
@article{Wol-PRL-89,
title = "{Collective Monte Carlo updating for spin systems}",
author = {Wolff, U.},
journal = {Phys. Rev. Lett.},
volume = {62},
issue = {4},
pages = {361--364},
numpages = {0},
year = {1989},
publisher = {American Physical Society},
doi = {10.1103/PhysRevLett.62.361},
url = {http://link.aps.org/doi/10.1103/PhysRevLett.62.361},
}
@article{wolinski:3647,
author = {Krzysztof Wolinski and Peter Pulay},
title = {Generalized M[o-slash]ller--Plesset perturbation theory: Second order results for two-configuration, open-shell excited singlet, and doublet wave functions},
publisher = {AIP},
year = {1989},
journal = {The Journal of Chemical Physics},
volume = {90},
number = {7},
pages = {3647-3659},
keywords = {PERTURBATION THEORY; WAVE FUNCTIONS; ELECTRONIC STRUCTURE; DIPOLE MOMENTS; AFFINITY; IONIZATION POTENTIAL; POTENTIAL ENERGY SURFACES; HYDROFLUORIC ACID; FLUORINE; ETHYLENE; OZONE; FORMALDEHYDE; ELECTRON CORRELATION},
url = {http://link.aip.org/link/?JCP/90/3647/1}
}
%aug-cc-pVnZ from Al to Ar
@article{WooDun-JCP-93,
author = {D.E. Woon and T.H. Dunning},
journal = {J. Chem. Phys.},
volume = {98},
pages = {1358},
year = {1993}
}
%cc-pVTZ for He
@article{WooDun-JCP-94,
author = {D.E. Woon and T.H. Dunning},
title = {},
year = {1994},
journal = {J. Chem. Phys.},
volume = {100},
pages = {2975},
}
%aug-cc-pCV5Z from B to Ne
@article{WooDun-JCP-95,
author = {D.E. Woon and T.H. Dunning},
journal = {J. Chem. Phys.},
volume = {103},
pages = {4572},
year = {1995}
}
% review DMRG
@article{WouNec-EPJD-14,
author = "{S. Wouters and D. Van Neck}",
title = {The density matrix renormalization group for ab initio quantum chemistry},
journal = {Eur. Phys. J. D},
pages = {272},
year = {2014},
volume = {68}
}
%
@article{WuAyeYan-JCP-03,
author = {Qin Wu and Paul W. Ayers and Weitao Yang},
title = {Density-functional theory calculations with correct long-range potentials},
publisher = {AIP},
year = {2003},
journal = {J. Chem. Phys.},
volume = {119},
number = {6},
pages = {2978-2990},
keywords = {density functional theory; variational techniques; electron affinity; negative ions},
url = {http://link.aip.org/link/?JCP/119/2978/1}
}
%CI/constrained DFT
@article{WuCheVoo-JCP-07,
author = "{Q. Wu, C.-L. Cheng, and T. Van Voorhis}",
title = {Configuration interaction based on constrained density functional theory: A multireference method},
journal = {J. Chem. Phys.},
volume = {127},
pages = {164119},
year = {2007}
}
%CI/constrained DFT
@article{WuKadVoo-JCP-09,
author = "{Q. Wu, B. Kaduk, and T. Van Voorhis}",
journal = {J. Chem. Phys.},
volume = {130},
pages = {034109},
year = {2009}
}
%
@incollection{Wul-INC-10,
author = "{C. van W\"ullen}",
title = {RELATIVISTIC DENSITY FUNCTIONAL THEORY},
booktitle = {Relativistic Methods for Chemists, Challenges and Advances in Computational Chemistry and Physics 10},
editor = {M. Barysz and Y. Ishikawa},
publisher = {Springer},
address = {Netherlands},
pages = {191-214},
year = {2010}
}
% Vb-DFT
@article{WuSha-CPL-99,
author = {W. Wu and S. Shaik},
journal = {Chem. Phys. Lett.},
volume = {301},
pages = {37},
year = {1999}
}
% C2
@article{WuShaHib-xx,
author = {P. Su and J. Wu. and J. Gu and W. Wu and S. Shaik and P. C. Hiberty},
journal = {J. Chem. Theory Comput.},
volume = {7},
pages = {121},
year = {2011}
}
% VBCI
@article{WuSonCaoZhaSha-JPCA-02,
author = {W. Wu and L. Song and Z. Cao and Q. Zhang and S. Shaik},
journal = {J. Phys. Chem. A},
volume = {106},
pages = {2721},
year = {2002}
}
%DFT-D
@article{WuVarNayLotSco-JCP-01,
author = {X. Wu and M. C. Vargas and S. Nayak and V. Lotrich and G. Scoles},
journal = {J. Chem. Phys.},
volume = {115},
pages = {8748},
year = {2001}
}
% PPD algorithm
@article{WuWuMo-IJQC-98,
author = {W. Wu and A. Wu and Y. Mo and M. Lin and Q. Zhang},
journal = {Int. J. Quantum Chem.},
volume = {67},
pages = {287},
year = {1998}
}
%
@article{WuYan-JCP-02,
author = {Q. Wu and W. Yang},
journal = {J. Chem. Phys.},
pages = {515},
year = {2002},
volume = {116}
}
% 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},
}
@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&#150;CONSISTENT FIELD; CONFIGURATION INTERACTION; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY},
url = {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}
}
%
@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}
}
% 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},
}
@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}
}
%
@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}
}
%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}}
}
@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}
}
@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}
}
%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},
}
%
@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}
}
@article{YanZhaAye-PRL-00,
author = {Weitao Yang and Yingkai Zhang and Paul W. Ayers},
journal = {Phys. Rev. Lett.},
volume = {84},
pages = {5172},
year = {2000}
}
% augmented Hessian in MCSCF
@article{Yar-CPL-81,
author = {D. R. Yarkony},
journal = {Chem. Phys. Lett.},
volume = {77},
pages = {634},
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}
}
% 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}}
}
% 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}
}
%
@article{Yu-IJQC-13,
author = {F. Yu},
journal = {Int. J. Quantum Chem.},
volume = {113},
pages = {2355},
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}
}
% 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}
}
@ARTICLE{ZanSov-PRA-80,
author = {A. Zangwill and P. Soven},
journal = {Phys. Rev. A},
volume = {21},
pages = {1561},
year = {1980}
}
% vdW
@article{ZarKoh-PRB-76,
author = {E. Zaremba and W. Kohn},
journal = {Phys. Rev. B},
volume = {13},
pages = {2270},
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},
}
% DOSD
@article{ZeiMea-MP-77,
author = {G. D. Zeiss and W. J. Meath},
journal = {Mol. Phys.},
volume = {33},
pages = {1155},
year = {1977}
}
@article{ZhaBur-PRA-04,
author = {F. Zhang and K. Burke},
journal = {Phys. Rev. A},
volume = {69},
pages = {052510},
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}
}
@article{ZhaLuoXu-JCP-10,
author = {I. Y. Zhang and Y. Luo and X. Xu},
journal = {J. Chem. Phys.},
volume = {132},
pages = {194105},
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}
}
% 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}
}
%Parr criterion
@article{ZhaPar-PRA-92,
author = {Q. Zhao and R. G. Parr},
title = {},
journal = {Phys. Rev. A.},
pages = {2337},
year = {1992},
volume = {{46}}
}
%
@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}
}
@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}
}
@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}
}
%
@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}
}
@article{ZhaTru-TCA-08,
author = {Y. Zhao and D. G. Truhlar},
journal = {Theor. Chem. Acc.},
volume = {120},
pages = {215},
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}
}
% 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}
}
% 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}
}
% 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}
}
%
@article{ZhaXu-JPCL-13,
author = {I. Y. Zhang and X. Xu},
journal = {J. Phys. Chem. Lett.},
volume = {4},
pages = {1669},
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}
}
@article{ZhaYan-JCP-98,
author = {Y. Zhang and W. Yang},
journal = {J. Chem. Phys.},
volume = {109},
pages = {2604},
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}
}
% 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}
}
@ARTICLE{ZhoChu-PRA-09,
author = {Z. Zhou and S.-I. Chu},
journal = {Phys. Rev. A},
volume = {79},
pages = {053412},
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 = {}
}
% viriel theorem and Hellmann-Feynman theorem
@article{Zie-JPC-80,
author = {P. Ziesche},
journal = {J. Phys. C},
pages = {3625},
year = {1980},
volume = {13}
}
% 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}
}
%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}
}
@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}
}
@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}
}
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