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@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.}}
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@misc{KalTou-JJJ-XX-note1,
Note = {The geometries are available in the Minnesota Database at http://comp.chem.umn.edu/db/.}}
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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}).}}
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@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.}}
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Author = {K. Pernal and O. Gritsenko and E. J. Baerends},
Journal = {Phys. Rev. A},
Pages = {012506},
Volume = {75},
Year = {2007}}
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Author = {J. P. Perdew},
Journal = {Int. J. Quantum. Chem.: Quantum Chem. Symp.},
Pages = {93},
Volume = {27},
Year = {1993}}
@incollection{Per-INC-91,
Address = {berlin},
Author = {J. P. Perdew},
Booktitle = {Electronic Structure of Solids '91},
Editor = {P. Ziesche and H. Eschrig},
Publisher = {Akademie Verlag},
Year = {1991}}
@article{Per-JCP-12,
Author = {K. Pernal},
Journal = {J. Chem. Phys.},
Pages = {184105},
Title = {{Excitation energies from range-separated time-dependent density and density matrix functional theory}},
Volume = {136},
Year = {2012}}
@article{PerLanSah-PRL-77,
Author = {J. P. Perdew and D. C. Langreth and V. Sahni},
Journal = {Phys. Rev. Lett.},
Pages = {1030},
Volume = {{38}},
Year = {1977}}
@article{PerLev-PRL-83,
Author = {J. P. Perdew and M. Levy},
Journal = {Phys. Rev. Lett.},
Pages = {1884},
Volume = {51},
Year = {1983}}
@article{PerMcMZun-PRA-81,
Author = {J. P. Perdew and E. R. McMullen and A. Zunger},
Journal = {Phys. Rev. A},
Pages = {2785},
Volume = {{23}},
Year = {1981}}
@article{PerParLevBal-PRL-82,
Author = {J. P. Perdew and R. G. Parr and M. Levy and J. L. Balduz},
Journal = {Phys. Rev. Lett.},
Pages = {1691},
Title = {Density-functional theory for fractional particle number: Derivative discontinuity of the energy},
Volume = {49},
Year = {1982}}
@article{PerPerMorIll-JCC-07,
Author = {A. J. P\'erez-Jim\'enez and J. M. P\'erez-Jord\'a and I. De P. R. Moreira and F. Illas},
Journal = {J. Comput. Chem.},
Pages = {2559},
Volume = {28},
Year = {2007}}
@article{PerPerSan-JCP-07,
Author = {A. J. P\'erez-Jim\'enez and J. M. P\'erez-Jord\'a and J. C. Sancho-Garc\'ia},
Journal = {J. Chem. Phys.},
Pages = {104102},
Title = {Combining two-body density correlation functionals with multiconfigurational wave functions using natural orbitals and occupation numbers},
Volume = {127},
Year = {2007}}
@article{Per-PRA-10,
Author = {Katarzyna Pernal},
Journal = {Phys. Rev. A},
Pages = {052511},
Volume = {81},
Year = {2010}}
@article{Per-PRB-86,
Author = {J. P. Perdew},
Journal = {Phys. Rev. B},
Pages = {8822},
Volume = {{33}},
Year = {1986}}
@article{Per-PRL-85,
Author = {J. P. Perdew},
Journal = {Phys. Rev. Lett.},
Pages = {1665},
Volume = {{55}},
Year = {1985}}
@article{PerSavBur-PRA-95,
Author = {J. P. Perdew and A. Savin and K. Burke},
Journal = {Phys. Rev. A},
Pages = {4531},
Title = {{Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory}},
Volume = {51},
Year = {1995}}
@article{PerWan2-PRB-92,
Author = {J. P. Perdew and Y. Wang},
Journal = {Phys. Rev. B},
Pages = {12947},
Volume = {{46}},
Year = {1992}}
@article{PerWan-PRB-86,
Author = {J. P. Perdew and Y. Wang},
Journal = {Phys. Rev. B},
Pages = {8800},
Volume = {{33}},
Year = {1986}}
@article{PerWan-PRB-92,
Author = {J. P. Perdew and Y. Wang},
Journal = {Phys. Rev. B},
Pages = {13244},
Volume = {45},
Year = {1992}}
@article{PerZun-PRB-81,
Author = {J. P. Perdew and A. Zunger},
Journal = {Phys. Rev. B},
Pages = {5048},
Volume = {23},
Year = {1981}}
@article{PetDun-JCP-02,
Author = {{K. A. Peterson and T. H. Dunning, Jr}},
Journal = {J. Chem. Phys.},
Pages = {10548},
Volume = {117},
Year = {2002}}
@article{PetDun-JPC-95,
Author = {{K. A. Peterson and T. H. Dunning Jr.}},
Journal = {J. Phys. Chem.},
Pages = {3898},
Volume = {99},
Year = {1995}}
@article{PetGosGro-PRL-96,
Author = {M. Petersilka and U. J. Gossmann and E. K. U. Gross},
Journal = {Phys. Rev. Lett.},
Pages = {1212},
Volume = {76},
Year = {1996}}
@article{PetGro-IJQC-96,
Author = {M. Petersilka and E. K. U. Gross},
Journal = {Int. J. Quantum Chem. Symp.},
Pages = {1393},
Volume = {30},
Year = {1996}}
@article{PetHolChaNigUmr-PRL-12,
Author = {F. R. Petruzielo and A. A. Holmes and H. J. Changlani and M. P. Nightingale and C. J. Umrigar},
Journal = {Phys. Rev. Lett.},
Pages = {230201},
Title = {Semistochastic Projector Monte Carlo Method},
Volume = {109},
Year = {2012}}
@article{PetKenDun-JCP-93b,
Author = {{K. A. Peterson, R. A. Kendall and T. H. Dunning Jr.}},
Journal = {J. Chem. Phys.},
Pages = {9790},
Volume = {99},
Year = {1993}}
@article{PetTouUmr-JCP-11,
Author = {F. R. Petruzielo and J. Toulouse and C. J. Umrigar},
Journal = {J. Chem. Phys.},
Pages = {064104},
Title = {Basis set construction for molecular electronic structure theory: Natural orbital and Gauss--Slater basis for smooth pseudopotentials},
Volume = {134},
Year = {2011}}
@article{PetTouUmr-JCP-12,
Author = {F. R. Petruzielo and J. Toulouse and C. J. Umrigar},
Date-Modified = {2019-05-13 20:57:32 +0200},
Journal = {J. Chem. Phys.},
Pages = {124116},
Title = {{Approaching Chemical Accuracy With Quantum Monte Carlo}},
Volume = {136},
Year = {2012}}
@article{PevHea-JCP-13,
Author = {Roberto Peverati and Martin Head-Gordon},
Journal = {J. Chem. Phys.},
Pages = {024110},
Title = {Orbital optimized double-hybrid density functionals},
Volume = {139},
Year = {2013}}
@article{PevTru-JPCL-11,
Author = {Roberto Peverati and Donald G. Truhlar},
Journal = {J. Phys. Chem. Lett.},
Pages = {2810},
Volume = {2},
Year = {2011}}
@article{PevTru-JPCL-12,
Author = {Roberto Peverati and Donald G. Truhlar},
Journal = {J. Phys. Chem. Lett.},
Pages = {117},
Volume = {3},
Year = {2012}}
@article{PevTru-PTRSA-14,
Abstract = {Kohn{\textendash}Sham density functional theory is in principle an exact formulation of quantum mechanical electronic structure theory, but in practice we have to rely on approximate exchange{\textendash}correlation (xc) functionals. The objective of our work has been to design an xc functional with broad accuracy across as wide an expanse of chemistry and physics as possible, leading{\textemdash}as a long-range goal{\textemdash}to a functional with good accuracy for all problems, i.e. a universal functional. To guide our path towards that goal and to measure our progress, we have developed{\textemdash}building on earlier work of our group{\textemdash}a set of databases of reference data for a variety of energetic and structural properties in chemistry and physics. These databases include energies of molecular processes, such as atomization, complexation, proton addition and ionization; they also include molecular geometries and solid-state lattice constants, chemical reaction barrier heights, and cohesive energies and band gaps of solids. For this paper, we gather many of these databases into four comprehensive databases, two with 384 energetic data for chemistry and solid-state physics and another two with 68 structural data for chemistry and solid-state physics, and we test two wave function methods and 77 density functionals (12 Minnesota meta functionals and 65 others) in a consistent way across this same broad set of data. We especially highlight the Minnesota density functionals, but the results have broader implications in that one may see the successes and failures of many kinds of density functionals when they are all applied to the same data. Therefore, the results provide a status report on the quest for a universal functional.},
Author = {Peverati, Roberto and Truhlar, Donald G.},
Doi = {10.1098/rsta.2012.0476},
Isbn = {1471-2962},
Issn = {1364-503X},
Journal = {Phil. Trans. R. Soc. A},
Note = {preprint at http://arxiv.org/abs/1212.0944},
Number = {2011},
Pages = {20120476},
Publisher = {The Royal Society},
Title = {Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics},
Author = {J. J. Phillips and A. A. Kananenka and D. Zgid},
Journal = {J. Chem. Phys.},
Pages = {194108},
Volume = {142},
Year = {2015}}
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Pages = {1013},
Volume = {26},
Year = {1973}}
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Author = {D. Pines and P. Nozi\`eres},
Publisher = {Addison-Wesley Publishing Company},
Title = {The Theory of Quantum Liquids},
Year = {1989}}
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Pages = {501},
Volume = {17},
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Author = {C. Pisani and L. Maschio and S. Casassa and M. Halo and M. Sch\"utz and D. Usvyat},
Journal = {J. Comput. Chem.},
Pages = {2113},
Volume = {29},
Year = {2008}}
@article{BytLaiRuedenJCP05,
Author = {Bytautas,Laimutis and Ruedenberg,Klaus},
Doi = {10.1063/1.1869493},
Eprint = {https://doi.org/10.1063/1.1869493},
Journal = {The Journal of Chemical Physics},
Number = {15},
Pages = {154110},
Title = {Correlation energy extrapolation by intrinsic scaling. IV. Accurate binding energies of the homonuclear diatomic molecules carbon, nitrogen, oxygen, and fluorine},
Url = {https://doi.org/10.1063/1.1869493},
Volume = {122},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1869493}}
@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},
Author = {R. Pollet and F. Colonna and T. Leininger and H. Stoll and H.-J. Werner and A. Savin},
Journal = {Int. J. Quantum. Chem.},
Pages = {84},
Title = {Exchange-Correlation Energies and Correlation Holes for Some Two- and Four-Electron Atoms along a Nonlinear Adiabatic Connection in Density Functional Theory},
Volume = {{91}},
Year = {2003}}
@article{PolSavLeiSto-JCP-02,
Author = {R. Pollet and A. Savin and T. Leininger and H. Stoll},
Journal = {J. Chem. Phys.},
Pages = {1250},
Title = {Combining multideterminantal wave functions with density functionals to handle near-degeneracy in atoms and molecules},
Volume = {{116}},
Year = {2002}}
@phdthesis{Pol-THESIS-01,
Author = {R. Pollet},
School = {Universit\'e Paris 6},
Title = {D\'eveloppement et applications d'une m\'ethode g\'en\'eralisant la th\'eorie de la fonctionnelle de la densit\'e \`a plusieurs d\'eterminants de Slater},
Type = {Th\`ese de doctorat},
Year = {2001}}
@article{Pop-RMP-99,
Author = {J. A. Pople},
Date-Modified = {2019-05-13 20:11:17 +0200},
Journal = {Rev. Mod. Phys.},
Pages = {1267},
Title = {{Nobel Lecture: Quantum Chemical Models}},
Volume = {{71}},
Year = {1999}}
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Author = {S. G. Porsev and A. Derevianko},
Journal = {Phys. Rev. A},
Pages = {020701(R)},
Volume = {65},
Year = {2002}}
@article{PraWooPetDunWil-TCA-11,
Author = {{B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., and A. K. Wilson}},
Journal = {Theor. Chem. Acc.},
Pages = {69},
Volume = {128},
Year = {2011}}
@article{PreBevFah-PRB-02,
Author = {David Prendergast and David Bevan and Stephen Fahy},
Journal = {Phys. Rev. B},
Pages = {155104},
Volume = {66},
Year = {2002}}
@article{PreNolFilFahGre-JCP-01,
Author = {D. Prendergast and M. Nolan and C. Filippi and S. Fahy and J. C. Greer},
Journal = {J. Chem. Phys.},
Pages = {1626},
Volume = {{115}},
Year = {2001}}
@book{PreTeuVetFla-BOOK-92,
Address = {Cambridge},
Author = {W. Press and S. Teukolsky and W. Vetterling and B. Flannery},
Publisher = {Cambridge University Press},
Title = {Numerical Recipes},
Year = {1992}}
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Author = {P. Pulay},
Journal = {Mol. Phys.},
Pages = {197},
Volume = {17},
Year = {1969}}
@misc{Qmc-PROG-XX,
Note = {QMCMOL, a quantum Monte Carlo program written by R. Assaraf, F. Colonna, X. Krokidis, P. Reinhardt and coworkers.},
Title = {QUANTUM ESPRESSO, an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale}}
@article{RabBaeNeu-PRB-15,
Author = {E. Rabani and R. Baer and D. Neuhauser},
Journal = {Phys. Rev. B},
Pages = {235302},
Volume = {91},
Year = {2015}}
@article{rabinovitch:1807,
Author = {B. S. Rabinovitch and John E. Douglas and F. S. Looney},
Journal = {The Journal of Chemical Physics},
Number = {11},
Pages = {1807-1808},
Publisher = {AIP},
Title = {The Thermal Trans-Cis Isomerization of Dideuteroethylene},
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},
Booktitle = {Electronic Structure and Reactivity},
Editor = {S. K. Ghosh and P. K. Chattaraj},
Note = {preprint at http://arxiv.org/abs/1304.1314},
Pages = {367-390},
Publisher = {CRC Press},
Series = {Concepts and Methods in Modern Theoretical Chemistry Vol. 1},
Title = {Electronic excitation energies of molecular systems from the Bethe-Salpeter equation: Example of the H$_2$ molecule},
Year = {2013}}
@misc{RebTouSav-JJJ-XX-note,
Note = {With the notations used here, the Hubbard model is obtained for $\Delta\varepsilon = 2 t$ and $J_{11}=J_{22}=J_{12}=J_{12}=K_{12}=U/2$ where $t$ is the hopping parameter and $U$ is the on-site Coulomb interaction.}}
@article{RebTouTeaHelSav-JCP-14,
Author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin},
Doi = {http://dx.doi.org/10.1063/1.4890652},
Journal = {Journal of Chemical Physics},
Pages = {044123},
Title = {Excitation energies along a range-separated adiabatic connection},
Author = {Xinguo Ren and Patrick Rinke and Volker Blum and Jurgen Wieferink and Alexandre Tkatchenko and Andrea Sanfilippo and Karsten Reuter and Matthias Scheffler},
Journal = {New J. Phys.},
Pages = {053020},
Volume = {14},
Year = {2012}}
@article{RenRinJoaSch-JMS-12,
Affiliation = {Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany},
Author = {Ren, Xinguo and Rinke, Patrick and Joas, Christian and Scheffler, Matthias},
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},
Journal = {J. Comput. Chem.},
Pages = {1347},
Volume = {{14}},
Year = {1993}}
@article{SchBudFil-JCP-04,
Author = {Friedemann Schautz and F. Buda and Claudia Filippi},
Journal = {J. Chem. Phys.},
Pages = {5836},
Volume = {121},
Year = {2004}}
@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.},
Pages = {1045},
Volume = {47},
Year = {2007}}
@article{SchFah-JCP-02,
Author = {Friedemann Schautz and Stephen Fahy},
Journal = {J. Chem. Phys.},
Pages = {3533},
Volume = {116},
Year = {2002}}
@article{SchFil-JCP-04,
Author = {F. Schautz and C. Filippi},
Journal = {J. Chem. Phys.},
Pages = {10931},
Title = {{Optimized Jastrow-Slater wave functions for ground and excited states: Application to the lowest states of ethene}},
Volume = {120},
Year = {2004}}
@article{SchGor-ARPC-98,
Author = {M. W. Schmidt and M. S. Gordon},
Journal = {Annu. Rev. Phys. Chem.},
Pages = {233},
Title = {{The construction and interpretation of MCSCF wavefunctions}},
Volume = {49},
Year = {1998}}
@article{SchGriBae-JCP-99,
Author = {P.R.T. Schipper and O.V. Gritsenko and E.J. Baerends},
Journal = {J. Chem. Phys.},
Pages = {4056},
Volume = {{111}},
Year = {1999}}
@article{SchGriBae-TCA-98,
Author = {P. R. T. Schipper and O. V. Gritsenko and E. J. Baerends},
Journal = {Theor. Chem. Acc.},
Pages = {329},
Volume = {99},
Year = {1998}}
@article{SchGriGisBae-JCP-00,
Author = {{P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends}},
Journal = {J. Chem. Phys.},
Pages = {1344},
Volume = {112},
Year = {2000}}
@article{SchGri-PCCP-06,
Author = {T. Schwabe and S. Grimme},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {4398},
Title = {Towards chemical accuracy for thermodynamics of large molecules:new hybrid density functionals including non-local correlation effects},
Volume = {8},
Year = {2006}}
@article{SchGri-PCCP-07,
Author = {T. Schwabe and S. Grimme},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {3397},
Volume = {9},
Year = {2007}}
@article{SchHetWer-JCP-99,
Author = {M. Sch\"utz and G. Hetzer and H.-J. Werner},
Journal = {J. Chem. Phys.},
Pages = {5691},
Volume = {111},
Year = {1999}}
@incollection{Sch-INC-63,
Address = {New York and London},
Author = {C. Schwartz},
Booktitle = {Methods in Computational Physics, Vol. 2},
Editor = {B. Alder and S. Fernbach and M. Rotenberg},
Pages = {241-266},
Publisher = {Academic Press},
Year = {1963}}
@incollection{Sch-INC-87,
Address = {Berlin Heidelberg},
Author = {K. E. Schmidt},
Booktitle = {Models and Methods in Few-Body Physics, Lecture Notes in Physics Vol. 273},
Editor = {L. S. Ferreira and A. C. Fonseca and L. Streit},
Pages = {363-407},
Publisher = {Springer},
Title = {{Variational and Green's function Monte Carlo calculations of few-body systems}},
Year = {1987}}
@article{SchKoc-PRA-00,
Author = {R. Schnabel and M. Kock},
Journal = {Phys. Rev. A},
Pages = {062506},
Volume = {61},
Year = {2000}}
@article{Sch-PR-62,
Author = {C. Schwartz},
Journal = {Phys. Rev.},
Pages = {1015},
Volume = {126},
Year = {1962}}
@article{Sch-PRA-82,
Author = {J. Schirmer},
Journal = {Phys. Rev. A},
Pages = {2395},
Volume = {26},
Year = {1982}}
@article{Sch-PRB-97,
Author = {Arno Schindlmayr},
Journal = {Phys. Rev. B},
Pages = {3528},
Volume = {{56}},
Year = {1997}}
@article{Sch-SCI-86,
Author = {H. F. Schaefer},
Journal = {Science},
Pages = {1100},
Volume = {231},
Year = {1986}}
@article{SchZhaTru-JPCA-05,
Author = {N. E. Schultz and Y. Zhao and D. G. Truhlar},
Journal = {J. Phys. Chem. A},
Pages = {11127},
Volume = {109},
Year = {2005}}
@article{ScuAya-JCP-99,
Author = {G. E. Scuseria and P. Y. Ayala},
Journal = {J. Chem. Phys.},
Pages = {8330},
Title = {{Linear scaling coupled cluster and perturbation theories in the atomic orbital basis}},
Volume = {111},
Year = {1999}}
@article{ScuHenSor-JCP-08,
Author = {G. E. Scuseria and T. M. Henderson and D. C. Sorensen},
Journal = {J. Chem. Phys.},
Pages = {231101},
Volume = {129},
Year = {2008}}
@article{SeiGorSav-PRA-07,
Author = {M. Seidl and P. Gori-Giorgi and A. Savin},
Journal = {Phys. Rev. A},
Pages = {042511},
Volume = {75},
Year = {2007}}
@article{SeiGorVogMajLev-PRB-96,
Author = {A. Seidl and A. G\"orling and P. Vogl and J. A. Majewski and M. Levy},
Journal = {Phys. Rev. B},
Pages = {3764},
Volume = {53},
Year = {1996}}
@article{SeiPerKur-PRA-00,
Author = {M. Seidl and John P. Perdew and S. Kurth},
Journal = {Phys. Rev. A},
Pages = {012502},
Volume = {62},
Year = {2000}}
@article{SeiPerKur-PRL-00,
Author = {M. Siedl and J. P. Perdew and S. Kurth},
Journal = {Phys. Rev. Lett.},
Pages = {5070},
Volume = {84},
Year = {2000}}
@article{SeiPerLev-PRA-99,
Author = {M. Seidl and J. P. Perdew and M. Levy},
Journal = {Phys. Rev. A},
Pages = {51},
Volume = {59},
Year = {1999}}
@article{SekMaeKamHir-JCP-07,
Author = {H. Sekino and Y. Maeda and M. Kamiya and K. Hirao},
Journal = {J. Chem. Phys.},
Pages = {014107},
Volume = {126},
Year = {2007}}
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Journal = {Mol. Phys.},
Pages = {2183},
Volume = {103},
Year = {2005}}
@article{SenHedAlaKneFro-MP-16,
Author = {B. Senjean and E. D. Hedeg{\aa}rd and Md. M. Alam and S. Knecht and E. Fromager},
Journal = {Mol. Phys.},
Pages = {968},
Volume = {114},
Year = {2016}}
@article{SenKneJenFro-PRA-15,
Author = {B. Senjean and S. Knecht and H. J. Aa. Jensen and E. Fromager},
Journal = {Phys. Rev. A},
Pages = {012518},
Volume = {92},
Year = {2015}}
@article{ShaDewLatGro-PRB-08,
Author = {S. Sharma and J. K. Dewhurst and N. N. Lathiotakis and E. K. U. Gross},
Journal = {Phys. Rev. B},
Pages = {201103(R)},
Title = {Reduced density matrix functional for many-electron systems},
Volume = {78},
Year = {2008}}
@article{ShaHib-Angew09,
Author = {W. Wu and J. Gu and J. Song and S. Shaik and P. C. Hiberty},
Journal = {Angew. Chem. Int. Ed.},
Pages = {1407},
Volume = {48},
Year = {2009}}
@book{ShaHib-BOOK-08,
Author = {S. Shaik and P. C. Hiberty},
Publisher = {John Wiley \& Sons, Inc},
Title = {A Chemist's Guide to Valence Bond Theory},
Year = {2008}}
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Author = {S. Shaik and D. Danovich and B. Silvi and D. L. Lauvergnat and P. C. Hiberty},
Journal = {Chem. Eur. J.},
Pages = {6358},
Volume = {11},
Year = {2005}}
@article{ShaHib-NatChem09,
Author = {S. Shaik and D. Danovich and W. Wu and P. C. Hiberty},
Journal = {Nat. Chem.},
Pages = {443},
Volume = {1},
Year = {2009}}
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Author = {R. T. Sharp and G. K. Horton},
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Pages = {317},
Volume = {90},
Year = {1953}}
@incollection{Sha-INC-71,
Address = {New York},
Author = {L. J. Sham},
Booktitle = {Computational Methods in Band Theory},
Editor = {P. Marcus and J. F. Janak and A. R. Williams},
Publisher = {Plenum},
Year = {1971}}
@article{Sha-PRA-70,
Author = {L. J. Sham},
Journal = {Phys. Rev. A},
Pages = {969},
Volume = {1},
Year = {1970}}
@article{ShaSavJenTou-JCP-12,
Author = {K. Sharkas and A. Savin and H. J. Aa. Jensen and J. Toulouse},
Journal = {J. Chem. Phys.},
Pages = {044104},
Title = {A multiconfigurational hybrid density-functional theory},
Volume = {137},
Year = {2012}}
@article{ShaSch-PRL-83,
Author = {L. J. Sham and M. Schl\"uter},
Journal = {Phys. Rev. Lett.},
Pages = {1888},
Volume = {51},
Year = {1983}}
@article{ShaShu-Angew-99,
Author = {S. Shaik and A. Shurki},
Journal = {Angew. Chem. Int. Ed.},
Pages = {586},
Volume = {38},
Year = {1999}}
@article{ShaTha-JPB-84,
Author = {B. S. Sharma and A. J. Thakkar},
Journal = {J. Phys. B},
Pages = {3405},
Volume = {17},
Year = {1984}}
@article{ShaTouMasCiv-JCP-14,
Author = {K. Sharkas and J. Toulouse and L. Maschio and B. Civalleri},
Journal = {J. Chem. Phys.},
Pages = {044105},
Title = {Double-hybrid density-functional theory applied to molecular crystals},
Volume = {141},
Year = {2014}}
@article{ShaTouSav-JCP-11,
Author = {K. Sharkas and J. Toulouse and A. Savin},
Journal = {J. Chem. Phys.},
Pages = {064113},
Title = {Double-hybrid density-functional theory made rigorous},
Volume = {134},
Year = {2011}}
@article{SheBooGruAla-PRB-12,
Author = {Shepherd, James J. and Booth, George and Grueneis, Andreas and Alavi, Ali},
Journal = {{Phys. Rev. B}},
Number = {{8}},
Title = {{Full configuration interaction perspective on the homogeneous electron gas}},
Volume = {{85}},
Year = {{2012}}}
@article{SheHenScu-PRL-14,
Author = {James J. Shepherd and Thomas M. Henderson and Gustavo E. Scuseria},
Author = {X. W. Sheng and {\L}. M. Mentel and O. V. Gritsenko and E. J. Baerends},
Journal = {J. Chem. Phys.},
Pages = {164105},
Volume = {138},
Year = {2013}}
@article{SheShaSim-JCP-82,
Author = {R. Shepard and I. Shavitt and J. Simons},
Journal = {J. Chem. Phys.},
Pages = {543},
Volume = {76},
Year = {1982}}
@article{ShiHirHir-PRA-06,
Author = {Yasuteru Shigeta and Kimihiko Hirao and So Hirata},
Journal = {Phys. Rev. A},
Pages = {010502},
Volume = {73},
Year = {2006}}
@article{ShiMar-PRB-93,
Author = {E. L. Shirley and R. M. Martin},
Journal = {Phys. Rev. B},
Pages = {15404},
Volume = {47},
Year = {1993}}
@article{ShiMck-JCP-71,
Author = {T.-I. Shibuya and V. McKoy},
Journal = {J. Chem. Phys.},
Pages = {1738},
Volume = {54},
Year = {1971}}
@article{ShiMck-PRA-70,
Author = {T.-I. Shibuya and V. McKoy},
Journal = {Phys. Rev. A},
Pages = {2208},
Volume = {2},
Year = {1979}}
@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).}}
@article{Sini-90,
Author = {G. Sini and G. Ohanessian and P. C. Hiberty and S. S. Shaik},
Journal = {J. Am. Chem. Soc.},
Pages = {1407},
Volume = {112},
Year = {1990}}
@article{Sin-JCP-62,
Author = {O. Sinano\u{g}lu},
Journal = {J. Chem. Phys.},
Pages = {3198},
Volume = {{36}},
Year = {1962}}
@article{SinTosLanSjo-PR-68,
Author = {K. S. Singwi and M. P. Tosi and R. H. Land and A. Sj\"{o}lander},
Journal = {Phys. Rev.},
Pages = {589},
Volume = {{176}},
Year = {1968}}
@article{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.},
Pages = {094105},
Volume = {145},
Year = {2016}}
@article{SlaManWilWoo-PR-69,
Author = {J. Slater and J.B. Mann and T.M. Wilson and J.H. Wood},
Journal = {Phys. Rev.},
Pages = {672},
Volume = {184},
Year = {1969}}
@article{Sla-PR-51,
Author = {J. C. Slater},
Journal = {Phys. Rev.},
Pages = {385},
Volume = {81},
Year = {1951}}
@article{SliKry-JCP-02,
Author = {L. V. Slipchenko and A. I. Krylov},
Journal = {J. Chem. Phys.},
Pages = {4694},
Volume = {117},
Year = {2002}}
@article{SmiDelBukGraFab-JCC-16,
Author = {{S. \'Smiga, F. Della Sala, A. Buksztel, I. Grabowski, E. Fabiano}},
Journal = {J. Comput. Chem.},
Pages = {2081},
Title = {Accurate Kohn--Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods},
Volume = {37},
Year = {2016}}
@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},
Doi = {http://dx.doi.org/10.1063/1.4964319},
Journal = {J. Chem. Phys.},
Pages = {144102},
Title = {Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method},
Author = {Taylor, D. E. and \'Angy\'an, J. G. and Galli, G. and Zhang, C. and Gygi, F. and Hirao, K. and Song, J. W. and Rahul, K. and von Lilienfeld, O. A. and Podeszwa, R. and Bulik, I. W. and Henderson, T. M. and Scuseria, G. E. and Toulouse, J. and Peverati, R. and Truhlar, D. G. and Szalewicz, K.},
Doi = {http://dx.doi.org/10.1063/1.4961095},
Journal = {J. Chem. Phys.},
Pages = {124105},
Title = {Blind test of density-functional-based methods on intermolecular interaction energies},
Note = {For Ne$_{2}$ at equilibrium distance with aug-cc-pVQZ basis, the counterpoise correction on the interaction energy is 16 $\mu$H for RSH+RPAx and 62 $\mu$H for standard MP2.}}
Note = {In the context of density-functional theory RPA is usually derived from the Kohn-Sham reference, while in the context of many-body perturbation theory (see appendices) RPA is usually derived from the HF reference. Therefore, both PBE+RPA and HF+RPA are theoretically justified.}}
Note = {The inverse of a 4-point function $\chi (1,2;1',2')$ is defined according to $\int d1'd2' \chi (1,2;1',2') \chi^{-1} (2',1';4,3) = \delta(1,3) \delta (2,4)$.}}
Note = {The short-range self-energy correction $\Delta \Sigma^\sr_\l$ is wrongly missing in Eq.~(11) of Ref.~\onlinecite{TouGerJanSavAng-PRL-09}. However, in practice, this term vanishes in the RPA or RPAx approximation so that the results of Ref.~\onlinecite{TouGerJanSavAng-PRL-09} are correct.}}
Author = {Julien Toulouse and Wuming Zhu and J\'anos G. \'Angy\'an and Andreas Savin},
Date-Modified = {2019-05-13 20:49:02 +0200},
Journal = {Phys. Rev. A},
Pages = {032502},
Title = {Range-Separated Density-Functional Theory With The Random-Phase Approximation: Detailed Formalism And Illustrative Applications},
Volume = {82},
Year = {2010}}
@article{TouZhuSavJanAng-JCP-11,
Author = {J. Toulouse and W. Zhu and A. Savin and G. Jansen and J. G. \'Angy\'an},
Date-Modified = {2019-05-13 20:49:23 +0200},
Journal = {J. Chem. Phys.},
Pages = {084119},
Title = {Closed-Shell Ring Coupled Cluster Doubles Theory With Range Separation Applied On Weak Intermolecular Interactions},
Volume = {135},
Year = {2011}}
@misc{TouZhuSavJanAng-JJJ-XX,
Author = {J. Toulouse and W. Zhu and A. Savin and G. Jansen and J. G. \'Angyan},
Note = {unpublished}}
@misc{TouZhuSavJanAng-JJJ-XX-note,
Note = {In Ref.~\onlinecite{Hes-JCP-11}, AC-RPA, NRPA1, NRPA3, and NRPA4 refer to what we call here RPAx-I, RPAx-II, RPA-SO2, and RPA-SO1, respectively. In addition, NRPA2 corresponds to the variant of Fukuda {\it et al.}, i.e. $2E_{c,\RPAxII}-E_{c,\text{MP2}}$.}}
@article{TowZupCau-CPC-96,
Author = {M. D. Towler and A. Zupan and M. Caus\'a},
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.}}
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},
Title = {Generalized M[o-slash]ller--Plesset perturbation theory: Second order results for two-configuration, open-shell excited singlet, and doublet wave functions},
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.}},
Journal = {Journal of Chemical Theory and Computation},
Note = {PMID: 30347156},
Number = {12},
Pages = {6240-6252},
Title = {Interplay between Electronic Correlation and Metal--Ligand Delocalization in the Spectroscopy of Transition Metal Compounds: Case Study on a Series of Planar Cu2+ Complexes},
Abstract = {Valence and all-electron correlation energies of Ne, N2, and H2O at fixed experimental geometries are computed at the levels of second-order perturbation theory (MP2) and coupled cluster theory with singles and doubles excitations (CCSD), and singles and doubles excitations with a perturbative triples correction (CCSD(T)). Correlation-consistent polarized valence and core-valence basis sets up to sextuple zeta quality are employed. Guided by basis-set limits established by rij-dependent methods, a number of extrapolation schemes for use with the correlation-consistent basis sets are investigated. Among the schemes considered here, a linear least-squares procedure applied to the quintuple and sextuple zeta results yields the most accurate extrapolations.},
Author = {Asger Halkier and Trygve Helgaker and Poul J{\o}rgensen and Wim Klopper and Henrik Koch and Jeppe Olsen and Angela K. Wilson},
Date-Modified = {2019-05-13 21:01:16 +0200},
Doi = {https://doi.org/10.1016/S0009-2614(98)00111-0},
Abstract = {We employ the Slater-type function as a geminal basis function to incorporate the inter-electron distance in explicitly correlated theory. It is shown that the use of the Slater-type geminals confers numerical and computational advantages over the previous explicitly correlated methods. The performance of the resulting method is examined in some benchmark calculations at the second order M{\o}ller--Plesset perturbation theory. The results reveal that the Slater-type function is promising compared to the ordinary Gaussian-type geminals and linear r12 function.},
Author = {Seiichiro Ten-no},
Date-Modified = {2019-05-13 20:12:36 +0200},
Doi = {https://doi.org/10.1016/j.cplett.2004.09.041},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Number = {1},
Pages = {56 - 61},
Title = {Initiation Of Explicitly Correlated Slater-Type Geminal Theory},