srDFT_GW/Manuscript/GW-srDFT.bib
2019-07-10 16:21:27 +02:00

12913 lines
373 KiB
BibTeX
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2019-07-01 14:00:38 +0200
%% Saved with string encoding Unicode (UTF-8)
@article{LooGalJac-JPCL-18,
Author = {Loos, Pierre-Fran{\c c}ois and Galland, Nicolas and Jacquemin, Denis},
Date-Added = {2019-07-01 13:58:30 +0200},
Date-Modified = {2019-07-01 13:59:12 +0200},
Doi = {10.1021/acs.jpclett.8b02058},
Journal = {J. Phys. Chem. Lett.},
Number = {16},
Pages = {4646--4651},
Title = {Theoretical 0--0 Energies with Chemical Accuracy},
Volume = {9},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b02058}}
@article{LooJac-JCTC-19,
Author = {P. F. Loos and D. Jacquemin},
Date-Added = {2019-07-01 13:57:45 +0200},
Date-Modified = {2019-07-01 14:00:29 +0200},
Doi = {10.1021/acs.jctc.8b01103},
Journal = {J. Chem. Theory Comput.},
Pages = {2481--2491},
Title = {Chemically accurate 0-0 energies with not-so-accurate excited state geometries},
Volume = {15},
Year = {2019}}
@article{LooGil-MP-10,
Author = {P. F. Loos and P. M. W. Gill},
Date-Added = {2019-07-01 09:27:40 +0200},
Date-Modified = {2019-07-01 09:28:07 +0200},
Journal = {Mol. Phys.},
Keywords = {Gill, spherium},
Pages = {2527},
Title = {Excited states of spherium},
Volume = {108},
Year = {2010}}
@article{KutMor-ZPD-96,
Author = {W. Kutzelnigg and J. D. {Morgan III}},
Date-Added = {2019-07-01 09:26:05 +0200},
Date-Modified = {2019-07-01 09:28:58 +0200},
Journal = {Z. Phys. D},
Pages = {197},
Title = {Hund's rules},
Volume = {36},
Year = {1996}}
@article{MoKut-JPC-93,
Author = {J. D. {Morgan III} and W. Kutzelnigg},
Date-Added = {2019-07-01 09:25:54 +0200},
Date-Modified = {2019-07-01 09:28:36 +0200},
Journal = {J. Phys. Chem.},
Pages = {2425},
Title = {Hund's rules, the alternating rule, and symmetry holes},
Volume = {97},
Year = {1993}}
@article{LooGil-JCP-2015,
Author = {P. F. Loos and N. J. Bloomfield and P. M. W. Gill},
Date-Added = {2019-07-01 09:23:27 +0200},
Date-Modified = {2019-07-01 09:23:49 +0200},
Journal = {J. Chem. Phys.},
Pages = {181101},
Volume = {143},
Year = {2015}}
@article{GouPieWlo-MP-10,
Author = {J. R. Gour and P. Piecuch and M. Wloch},
Date-Added = {2019-07-01 08:20:25 +0200},
Date-Modified = {2019-07-01 08:21:57 +0200},
Doi = {10.1080/00268976.2010.518573},
Journal = {Mol. Phys.},
Pages = {2633--2646},
Title = {Comparison of the completely renormalized equation-of-motion coupled-cluster and Quantum Monte Carlo results for the low-lying electronic states of methylene},
Volume = {108},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2010.518573}}
@article{SceCafBenJacLoo-RC-19,
Author = {A. Scemama and M. Caffarel and A. Benali and D. Jacquemin and P. F. Loos},
Date-Added = {2019-05-30 21:47:05 +0200},
Date-Modified = {2019-05-30 21:48:59 +0200},
Doi = {10.1016/j.rechem.2019.100002},
Journal = {Res. Chem.},
Pages = {in press},
Title = {Influence of Pseudopotentials on Excitation Energies From Selected Configuration Interaction and Diffusion Monte Carlo},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1016/j.rechem.2019.100002}}
@article{SheLeiVanSch-JCP-98,
Author = {C. D. Sherrill and M. L. Leininger and T. J. Van Huis and H. F. Schaefer},
Date-Added = {2019-05-28 22:50:09 +0200},
Date-Modified = {2019-05-28 22:50:09 +0200},
Journal = {J. Chem. Phys.},
Pages = {1040},
Title = {Structures and vibrational frequencies in the full configuration interaction limit: Predictions for four electronic states of methylene using a triple-zeta plus double polarization (TZ2P) basis.},
Volume = {108},
Year = {1998}}
@article{BauTay-JCP-86,
Author = {C. W. Bauschlicher and P. R. Taylor},
Date-Added = {2019-05-28 22:46:11 +0200},
Date-Modified = {2019-05-28 22:47:25 +0200},
Journal = {J. Chem. Phys.},
Pages = {6510-6512},
Title = {A full CI treatment of the 1A1-3B1 separation in methylene},
Volume = {85},
Year = {1986}}
@article{Sch-Science-86,
Author = {{H. F. Schaeffer III}},
Date-Added = {2019-05-28 22:42:40 +0200},
Date-Modified = {2019-05-28 22:46:09 +0200},
Pages = {1100-1107},
Title = {Methylene: A paradigm for computational quantum chemistry},
Year = {1986}}
@article{BarDelPerMat-JMS-97,
Author = {Rodney J. Bartlett and Janet E. Del Bene and S.Ajith Perera and Renee-Peloquin Mattie},
Date-Added = {2019-05-28 13:34:13 +0200},
Date-Modified = {2019-05-28 13:35:03 +0200},
Doi = {https://doi.org/10.1016/S0166-1280(97)90277-3},
Issn = {0166-1280},
Journal = {J. Mol. Struct. (THEOCHEM)},
Keywords = {Ammonia, Spectra, Heat of formation, Properties, Correlation effects},
Pages = {157--168},
Title = {Ammonia: The Prototypical Lone Pair Molecule},
Url = {http://www.sciencedirect.com/science/article/pii/S0166128097902773},
Volume = {400},
Year = {1997},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0166128097902773},
Bdsk-Url-2 = {https://doi.org/10.1016/S0166-1280(97)90277-3}}
@article{SchGoe-JCTC-17,
Author = {Schwabe, Tobias and Goerigk, Lars},
Date-Added = {2019-05-28 13:33:10 +0200},
Date-Modified = {2019-05-28 13:33:22 +0200},
Doi = {10.1021/acs.jctc.7b00386},
Eprint = {https://doi.org/10.1021/acs.jctc.7b00386},
Journal = {J. Chem. Theory Comput.},
Number = {9},
Pages = {4307--4323},
Title = {Time-Dependent Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling},
Url = {https://doi.org/10.1021/acs.jctc.7b00386},
Volume = {13},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00386}}
@article{RubSerMer-JCP-08,
Author = {Mercedes Rubio and Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n},
Date-Added = {2019-05-28 12:21:04 +0200},
Date-Modified = {2019-05-28 12:21:20 +0200},
Doi = {10.1063/1.2837827},
Eprint = {https://doi.org/10.1063/1.2837827},
Journal = {J. Chem. Phys.},
Number = {10},
Pages = {104305},
Title = {Excited States of the Water Molecule: Analysis of the Valence and Rydberg Character},
Url = {https://doi.org/10.1063/1.2837827},
Volume = {128},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2837827}}
@article{LiPal-JCP-11,
Author = {Xiangzhu Li and Josef Paldus},
Date-Added = {2019-05-28 12:20:10 +0200},
Date-Modified = {2019-05-28 12:20:19 +0200},
Doi = {10.1063/1.3595513},
Eprint = {https://doi.org/10.1063/1.3595513},
Journal = {J. Chem. Phys.},
Number = {21},
Pages = {214118},
Title = {Multi-Reference State-Universal Coupled-Cluster Approaches to Electronically Excited States},
Url = {https://doi.org/10.1063/1.3595513},
Volume = {134},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3595513}}
@article{CaiTozRei-JCP-00,
Author = {Zheng-Li Cai and David J. Tozer and Jeffrey R. Reimers},
Date-Added = {2019-05-28 12:19:14 +0200},
Date-Modified = {2019-05-28 12:19:44 +0200},
Doi = {10.1063/1.1312826},
Eprint = {https://doi.org/10.1063/1.1312826},
Journal = {J. Chem. Phys.},
Number = {17},
Pages = {7084--7096},
Title = {Time-Dependent Density-Functional Determination of Arbitrary Singlet and Triplet Excited-State Potential Energy Surfaces: Application to the Water Molecule},
Url = {https://doi.org/10.1063/1.1312826},
Volume = {113},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1312826}}
@article{PurZhaKra-JCP-09,
Author = {Purwanto, Wirawan and Zhang, Shiwei and Krakauer, Henry},
Date-Added = {2019-05-28 12:00:39 +0200},
Date-Modified = {2019-05-28 12:00:56 +0200},
Doi = {10.1063/1.3077920},
File = {/Users/loos/Zotero/storage/JDM6C32K/Purwanto et al. - 2009 - Excited state calculations using phaseless auxilia.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {9},
Pages = {094107},
Shorttitle = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}},
Title = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}: {{Potential}} Energy Curves of Low-Lying {{C2}} Singlet States},
Volume = {130},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3077920}}
@article{Var-JCP-08,
Author = {Varandas, A. J. C.},
Date-Added = {2019-05-28 11:58:55 +0200},
Date-Modified = {2019-05-28 11:59:09 +0200},
Doi = {10.1063/1.3036115},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {23},
Pages = {234103},
Shorttitle = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings},
Title = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings: {{The X $\Sigma$1g}}+, {{B $\Delta$1g}}, and {{B}}${'}$ {{$\Sigma$1g}}+ States of {{C2}}},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3036115}}
@article{VarRoc-PTRSMPES-18,
Author = {Varandas, A. J. C. and Rocha, C. M. R.},
Date-Added = {2019-05-28 11:58:55 +0200},
Date-Modified = {2019-05-28 11:59:35 +0200},
Doi = {10.1098/rsta.2017.0145},
File = {/Users/loos/Zotero/storage/VP3T2AAG/Varandas and Rocha - 2018 - iCi sub ini sub ( ini =24) c.pdf},
Issn = {1364-503X, 1471-2962},
Journal = {Philos. Trans. R. Soc. Math. Phys. Eng. Sci.},
Language = {en},
Month = mar,
Number = {2115},
Pages = {20170145},
Shorttitle = {{\emph{C}} {\textsubscript{ {\emph{n}} }} ( {\emph{n}} =2-4)},
Title = {{\emph{C}} {\textsubscript{ {\emph{n}} }} ( {\emph{n}} =2-4): Current Status},
Volume = {376},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1098/rsta.2017.0145}}
@article{SokCha-JCP-16,
Author = {Sokolov, Alexander Yu. and Chan, Garnet Kin-Lic},
Date-Added = {2019-05-28 11:57:29 +0200},
Date-Modified = {2019-05-28 11:58:02 +0200},
Doi = {10.1063/1.4941606},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {6},
Pages = {064102},
Title = {A Time-Dependent Formulation of Multi-Reference Perturbation Theory},
Volume = {144},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4941606}}
@article{Sha-JCP-15,
Author = {Sharma, Sandeep},
Date-Added = {2019-05-28 11:56:29 +0200},
Date-Modified = {2019-05-28 11:56:44 +0200},
Doi = {10.1063/1.4905237},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jan,
Number = {2},
Pages = {024107},
Title = {A General Non-{{Abelian}} Density Matrix Renormalization Group Algorithm with Application to the {{C}} {\textsubscript{2}} Dimer},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4905237}}
@article{AbrShe-JCP-04,
Author = {Abrams, Micah L. and Sherrill, C. David},
Date-Added = {2019-05-28 11:54:44 +0200},
Date-Modified = {2019-05-28 11:55:26 +0200},
Doi = {10.1063/1.1804498},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {19},
Pages = {9211-9219},
Shorttitle = {Full Configuration Interaction Potential Energy Curves for the {{X 1$\Sigma$g}}+, {{B 1$\Delta$g}}, and {{B}}${'}$ {{1$\Sigma$g}}+ States of {{C2}}},
Title = {Full Configuration Interaction Potential Energy Curves for the {{X 1$\Sigma_g^+$}}, {{B 1$\Delta_g$}}, and {{B}}${'}$ {{1$\Sigma_g^+$}} States of {{C$_2$}}: {{A}} Challenge for Approximate Methods},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1804498}}
@article{AbrShe-CPL-05,
Author = {Abrams, Micah L. and Sherrill, C. David},
Date-Added = {2019-05-28 11:54:44 +0200},
Date-Modified = {2019-05-28 11:55:38 +0200},
Doi = {10.1016/j.cplett.2005.06.107},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Aug},
Number = {1-3},
Pages = {121--124},
Publisher = {Elsevier BV},
Title = {Important configurations in configuration interaction and coupled-cluster wave functions},
Url = {http://dx.doi.org/10.1016/j.cplett.2005.06.107},
Volume = {412},
Year = {2005},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}}
@article{AngCimPas-MP-12,
Author = {Angeli, Celestino and Cimiraglia, Renzo and Pastore, Mariachiara},
Date-Added = {2019-05-28 11:53:10 +0200},
Date-Modified = {2019-05-28 11:53:28 +0200},
Doi = {10.1080/00268976.2012.689872},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = dec,
Number = {23},
Pages = {2963-2968},
Shorttitle = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction},
Title = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction: The Carbon Dimer as a Test Case},
Volume = {110},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2012.689872}}
@article{SchSilSauThi-JCP-08,
Author = {Schreiber, M. and Silva-Junior, M. R. and Sauer, S. P. A. and Thiel, W.},
Date-Added = {2019-05-28 11:41:37 +0200},
Date-Modified = {2019-05-28 11:42:24 +0200},
Doi = {10.1063/1.2889385},
Journal = {J. Chem. Phys.},
Pages = {134110},
Title = {Benchmarks for Electronically Excited States: CASPT2, CC2, CCSD and CC3},
Volume = 128,
Year = 2008,
Bdsk-Url-1 = {https://doi.org/10.1063/1.2889385}}
@article{SilSauSchThi-MP-10,
Author = {Silva-Junior, M. R. and Sauer, S. P. A. and Schreiber, M. and Thiel, W.},
Date-Added = {2019-05-28 11:41:37 +0200},
Date-Modified = {2019-05-28 11:42:05 +0200},
Doi = {10.1080/00268970903549047},
Journal = {Mol. Phys.},
Pages = {453--465},
Title = {Basis Set Effects on Coupled Cluster Benchmarks of Electronically Excited States: CC3, CCSDR(3) and CC2},
Volume = 108,
Year = 2010,
Bdsk-Url-1 = {https://doi.org/10.1080/00268970903549047}}
@article{SilSchSauThi-JCP-10,
Author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.},
Date-Added = {2019-05-28 11:41:37 +0200},
Date-Modified = {2019-05-28 11:42:45 +0200},
Doi = {10.1063/1.3499598},
Journal = {J. Chem. Phys.},
Pages = {174318},
Title = {Benchmarks of Electronically Excited States: Basis Set Effecs Benchmarks of Electronically Excited States: Basis Set Effects on CASPT2 Results},
Volume = 133,
Year = 2010,
Bdsk-Url-1 = {https://doi.org/10.1063/1.3499598}}
@article{Ang-JCC-08,
Author = {C. Angeli},
Date-Added = {2019-05-28 11:37:39 +0200},
Date-Modified = {2019-05-28 11:39:34 +0200},
Doi = {10.1002/jcc.21155},
Journal = {J. Comput. Chem.},
Pages = {1319--1333},
Title = {On the Nature of the $\pi \rightarrow \pi^*$ Ionic Excited States: The V State of Ethene as a Prototype},
Volume = {30},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1002/jcc.21155}}
@article{Ang-IJQC-10,
Author = {Angeli, Celestino},
Date-Added = {2019-05-28 11:37:39 +0200},
Date-Modified = {2019-05-28 11:38:19 +0200},
Doi = {10.1002/qua.22597},
Issn = {00207608, 1097461X},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Pages = {2436-2447},
Title = {An Analysis of the Dynamic $\sigma$ Polarization in the {{V}} State of Ethene},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.22597}}
@article{DadSmaBooAlaFil-JCTC-12,
Author = {Daday, Csaba and Smart, Simon and Booth, George H. and Alavi, Ali and Filippi, Claudia},
Date-Added = {2019-05-28 11:37:39 +0200},
Date-Modified = {2019-05-28 11:39:00 +0200},
Doi = {10.1021/ct300486d},
File = {/Users/loos/Zotero/storage/APCJKTM8/Daday et al. - 2012 - Full Configuration Interaction Excitations of Ethe.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory. Comput.},
Language = {en},
Month = nov,
Number = {11},
Pages = {4441-4451},
Shorttitle = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}},
Title = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}: {{Resolution}} of an {{Ancient Question}}},
Volume = {8},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1021/ct300486d}}
@article{SerMarNebLinRoo-JCP-93,
Author = {{Serrano-Andr\'es}, Luis and Merch\'an, Manuela and Nebot-Gil, Ignacio and Lindh, Roland and Roos, Bj\"orn O.},
Date-Added = {2019-05-28 11:37:39 +0200},
Date-Modified = {2019-05-28 11:40:06 +0200},
Doi = {10.1063/1.465071},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {4},
Pages = {3151-3162},
Shorttitle = {Towards an Accurate Molecular Orbital Theory for Excited States},
Title = {Towards an Accurate Molecular Orbital Theory for Excited States: {{Ethene}}, Butadiene, and Hexatriene},
Volume = {98},
Year = {1993},
Bdsk-Url-1 = {https://doi.org/10.1063/1.465071}}
@article{WibOliTru-JPCA-02,
Author = {Wiberg, K. B. and de Oliveria, A. E. and Trucks, G.},
Date-Added = {2019-05-28 11:37:39 +0200},
Date-Modified = {2019-05-28 11:38:07 +0200},
Doi = {10.1021/jp014123x},
Journal = {J. Phys. Chem. A},
Pages = {4192--4199},
Title = {A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets},
Volume = {106},
Year = 2002,
Bdsk-Url-1 = {https://doi.org/10.1021/jp014123x}}
@article{BarPaiLis-JCP-04,
Author = {M. Barbatti and J. Paier and H. Lischka},
Date-Added = {2019-05-28 11:32:07 +0200},
Date-Modified = {2019-05-28 11:36:03 +0200},
Doi = {10.1063/1.1807378},
Journal = {J. Chem. Phys.},
Pages = {11614},
Title = {Photochemistry Of Ethylene: A Multireference Configuration Interaction Investigation Of The Excited-State Energy Surfaces},
Volume = {121},
Year = {20004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1807378}}
@article{ChiHolAdaOttUmrShaZim-JPCA-18,
Author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.},
Date-Added = {2019-05-28 11:32:07 +0200},
Date-Modified = {2019-05-28 11:33:45 +0200},
Doi = {10.1021/acs.jpca.8b01554},
File = {/Users/loos/Zotero/storage/J96RZ7JP/Chien et al. - 2018 - Excited States of Methylene, Polyenes, and Ozone f.pdf},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = mar,
Number = {10},
Pages = {2714--2722},
Title = {Excited {{States}} of {{Methylene}}, {{Polyenes}}, and {{Ozone}} from {{Heat}}-{{Bath Configuration Interaction}}},
Volume = {122},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.8b01554}}
@article{FelPetDav-JCP-14,
Author = {David Feller and Kirk A. Peterson and Ernest R. Davidson},
Date-Added = {2019-05-28 11:32:07 +0200},
Date-Modified = {2019-05-28 11:34:05 +0200},
Doi = {10.1063/1.4894482},
Journal = {J. Chem. Phys.},
Number = {10},
Pages = {104302},
Title = {A Systematic Approach to Vertically Excited States of Ethylene Using Configuration Interaction and Coupled Cluster Techniques},
Volume = {141},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4894482}}
@article{WatGwaBar-JCP-96,
Author = {Watts, John D. and Gwaltney, Steven R. and Bartlett, Rodney J.},
Date-Added = {2019-05-28 11:32:07 +0200},
Date-Modified = {2019-05-28 11:34:37 +0200},
Doi = {10.1063/1.471988},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = oct,
Number = {16},
Pages = {6979-6988},
Title = {Coupled-cluster Calculations of the Excitation Energies of Ethylene, Butadiene, and Cyclopentadiene},
Volume = {105},
Year = {1996},
Bdsk-Url-1 = {https://doi.org/10.1063/1.471988}}
@article{Koh-JCP-09,
Author = {A. Kohn},
Date-Added = {2019-05-25 17:49:32 +0200},
Date-Modified = {2019-05-25 17:49:58 +0200},
Doi = {10.1063/1.3079543},
Journal = {J. Chem. Phys.},
Pages = {104104},
Title = {A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory},
Volume = {130},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3079543}}
@article{ShiWer-JCP-11,
Author = {T. Shiozaki and H.-J. Werner},
Date-Added = {2019-05-25 17:44:44 +0200},
Date-Modified = {2019-05-25 17:44:44 +0200},
Doi = {10.1063/1.3587632},
Journal = {J. Chem. Phys.},
Pages = {184104},
Title = {Explicitly correlated multireference configuration interaction with multiple reference functions: Avoided crossings and conical intersections},
Volume = {134},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3587632}}
@article{ShiWer-JCP-10,
Author = {T. Shiozaki and H.-J. Werner},
Date-Added = {2019-05-25 17:43:35 +0200},
Date-Modified = {2019-05-25 17:45:09 +0200},
Doi = {10.1063/1.3489000},
Journal = {J. Chem. Phys.},
Pages = {141103},
Title = {Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12},
Volume = {133},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3587632}}
@article{ShiKniWer-JCP-11,
Author = {T. Shiozaki and G. Knizia and H.-J. Werner},
Date-Added = {2019-05-25 17:42:40 +0200},
Date-Modified = {2019-05-25 17:42:40 +0200},
Doi = {10.1063/1.3528720},
Journal = {J. Chem. Phys.},
Pages = {034113},
Title = {Explicitly correlated multireference configuration interaction: MRCI-F12},
Volume = {134},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3528720}}
@article{ShiWer-MP-13,
Author = {T. Shiozaki and H.-J. Werner},
Date-Added = {2019-05-25 17:38:57 +0200},
Date-Modified = {2019-05-25 17:44:22 +0200},
Doi = {10.1080/00268976.2013.779393},
Journal = {Mol. Phys.},
Pages = {607--630},
Title = {Multireference explicitly correlated F12 theories},
Volume = {111},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2013.779393}}
@article{NeiHatKlo-JCP-06,
Author = {C. Neiss and C. Hattig and W. Klopper},
Date-Added = {2019-05-25 17:37:42 +0200},
Date-Modified = {2019-05-25 17:38:41 +0200},
Doi = {10.1063/1.2335443􏰃},
Journal = {J. Chem. Phys.},
Pages = {064111},
Title = {Extensions of r12 corrections to CC2-R12 for excited states},
Volume = {125},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2335443%F4%8F%B0%83}}
@article{HanKoh-JCP-09,
Author = {M. Hanauer and A. Kohn},
Date-Added = {2019-05-25 17:36:39 +0200},
Date-Modified = {2019-05-25 17:37:31 +0200},
Doi = {10.1063/1.3238237􏰃},
Journal = {J. Chem. Phys.},
Pages = {124118},
Title = {Response properties with explicitly correlated coupled-cluster methods using a Slater-type correlation factor and cusp conditions},
Volume = {131},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3238237%F4%8F%B0%83}}
@article{FliHatKlo-JCP-06,
Author = {H. Fliegl and C. Hattig and W. Klopper},
Date-Added = {2019-05-25 17:35:21 +0200},
Date-Modified = {2019-05-25 17:36:21 +0200},
Doi = {10.1063/1.2161183􏰃},
Journal = {J. Chem. Phys.},
Pages = {044112},
Title = {Coupled-cluster response theory with linear-r12 corrections: The CC2-R12 model for excitation energies},
Volume = {124},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2161183%F4%8F%B0%83}}
@article{LooPraSceTouGin-JPCL-19,
Author = {P. F. Loos and B. Pradines and A. Scemama and J. Toulouse and E. Giner},
Date-Added = {2019-05-19 21:51:45 +0200},
Date-Modified = {2019-05-31 09:36:13 +0200},
Doi = {10.1021/acs.jpclett.9b01176},
Journal = {J. Phys. Chem. Lett.},
Pages = {2931--2937},
Title = {A Density-Based Basis-Set Correction for Wave Function Theory},
Volume = {10},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.9b01176}}
@article{MaWer-WIREs-18,
Author = {Q. Ma and H.-J. Werner},
Date-Added = {2019-05-08 10:32:33 +0200},
Date-Modified = {2019-05-13 20:20:10 +0200},
Journal = {WIREs Comput. Mol. Sci.},
Keywords = {10.1002/wcms.1371},
Pages = {e1371},
Title = {Explicitly Correlated Local CoupledCluster Methods Using Pair Natural Orbitals},
Volume = {8},
Year = {2018}}
@article{GruHirOhnTen-JCP-17,
Author = {A. Gr\"uneis and S. Hirata and Y.-Y. Ohnishi and S. Ten-no},
Date-Added = {2019-05-08 10:24:45 +0200},
Date-Modified = {2019-05-13 20:15:11 +0200},
Doi = {10.1063/1.4976974},
Journal = {J. Chem. Phys.},
Pages = {080901},
Title = {Perspective: Explicitly Correlated Electronic Structure Theory For Complex Systems},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4976974}}
@article{Whi-JCP-73,
Author = {J. L. Whitten},
Date-Added = {2019-04-12 14:52:42 +0200},
Date-Modified = {2019-04-12 14:53:34 +0200},
Doi = {10.1063/1.1679012},
Journal = {J. Chem. Phys.},
Pages = {4496},
Title = {Coulombic potential energy integrals and approximations},
Volume = {58},
Year = {1973},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1679012}}
@article{BarLoo-JCP-17,
Author = {Barca, Giuseppe MJ and Loos, Pierre-Fran{\c c}ois},
Date-Added = {2019-04-11 14:20:15 +0200},
Date-Modified = {2019-04-11 14:20:29 +0200},
File = {/Users/loos/Zotero/storage/DCFUMHWZ/56.pdf},
Journal = {J. Chem. Phys.},
Number = {2},
Pages = {024103},
Shorttitle = {Three-and Four-Electron Integrals Involving {{Gaussian}} Geminals},
Title = {Three-and Four-Electron Integrals Involving {{Gaussian}} Geminals: {{Fundamental}} Integrals, Upper Bounds, and Recurrence Relations},
Volume = {147},
Year = {2017}}
@article{FelPet-JCP-09,
Author = {D. Feller and K. A. Peterson},
Date-Added = {2019-04-07 20:41:03 +0200},
Date-Modified = {2019-05-13 20:57:02 +0200},
Doi = {10.1063/1.478747},
Journal = {J. Chem. Phys.},
Pages = {8384},
Title = {Re-Examination Of Atomization Energies For The Gaussian-2 Set Of Molecules},
Volume = {110},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1063/1.478747}}
@article{FelPetDix-JCP-08,
Author = {D. Feller and K. A. Peterson and D. A. Dixon},
Date-Added = {2019-04-07 20:39:13 +0200},
Date-Modified = {2019-05-13 20:56:36 +0200},
Doi = {10.1063/1.3008061},
Journal = {J. Chem. Phys.},
Pages = {204105},
Title = {A Survey Of Factors Contributing To Accurate Theoretical Predictions Of Atomization Energies And Molecular Structures},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3008061}}
@article{FelPetHil-JCP-11,
Author = {D. Feller and K. A. Peterson and J. G Hill},
Date-Added = {2019-04-07 20:37:05 +0200},
Date-Modified = {2019-04-07 20:38:11 +0200},
Journal = {J. Chem. Phys.},
Keywords = {10.1063/1.3613639},
Pages = {044102},
Title = {On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies},
Volume = {135},
Year = {2011}}
@article{FelPet-JCP-13,
Author = {D. Feller and K. A. Peterson},
Date-Added = {2019-04-07 20:35:12 +0200},
Date-Modified = {2019-05-13 20:58:56 +0200},
Doi = {10.1063/1.4819125},
Journal = {J. Chem. Phys.},
Pages = {084110},
Title = {An Expanded Calibration Study Of The Explicitly Correlated CCSD(T)-F12B Method Using Large Basis Set Standard CCSD(T) Atomization Energies},
Volume = {139},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4819125}}
@article{Gro-JCP-09,
Author = {J. C. Grossman},
Date-Added = {2019-04-07 20:32:32 +0200},
Date-Modified = {2019-05-13 20:56:48 +0200},
Doi = {10.1063/1.1487829},
Journal = {J. Chem. Phys.},
Pages = {1434},
Title = {Benchmark Quantum Monte Carlo Calculations},
Volume = {117},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1487829}}
@article{KesSylKohTewMar-JCP-18,
Author = {M. K. Kesharwani and N. Sylvetsky and A. Kohn and D. P. Tew and Jan M. L. Martin},
Date-Added = {2019-04-07 20:30:12 +0200},
Date-Modified = {2019-05-13 20:58:06 +0200},
Doi = {10.1063/1.5048665},
Journal = {J. Chem. Phys.},
Pages = {154109},
Title = {Do CCSD And Approximate CCSD-F12 Variants Converge To The Same Basis Set Limits? The Case Of Atomization Energies And Approximate Ccsd-F12 Variants Converge To The Same Basis Set Limits? The Case Of Atomization Energies},
Volume = {149},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5048665}}
@article{NemTowNee-JCP-10,
Author = {Nemec, Norbert and Towler, Michael D. and Needs, R. J.},
Date-Added = {2019-04-07 20:28:31 +0200},
Date-Modified = {2019-05-13 20:57:18 +0200},
Doi = {10.1063/1.3288054},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jan},
Number = {3},
Pages = {034111},
Publisher = {AIP Publishing},
Title = {Benchmark All-Electron Ab Initio Quantum Monte Carlo Calculations For Small Molecules},
Url = {http://dx.doi.org/10.1063/1.3288054},
Volume = {132},
Year = {2010},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3288054}}
@article{Hylleraas30,
Author = {E. A. Hylleraas},
Date-Added = {2019-04-07 14:28:20 +0200},
Date-Modified = {2019-04-07 14:28:20 +0200},
Journal = {Z. Phys.},
Pages = {209},
Volume = {65},
Year = {1930}}
@article{Hyl-ZP-29,
Author = {E. A. Hylleraas},
Date-Added = {2019-04-07 14:28:17 +0200},
Date-Modified = {2019-04-07 14:29:49 +0200},
Journal = {Z. Phys.},
Pages = {347},
Title = {Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium},
Volume = {54},
Year = {1929}}
@article{IrmGru-arXiv-2019,
Author = {A. Irmler and A. Gruneis},
Date-Added = {2019-04-07 14:23:32 +0200},
Date-Modified = {2019-05-13 20:22:33 +0200},
Journal = {arXiv},
Title = {Particle-Particle Ladder Based Basis-Set Corrections Applied To Atoms And Molecules Using Coupled-Cluster Theory},
Volume = {1903.05559},
Year = {2019}}
@article{IrmHumGru-arXiv-2019,
Author = {A. Irmler and F. Hummel and A. Gruneis},
Date-Added = {2019-04-07 14:22:15 +0200},
Date-Modified = {2019-05-13 20:22:26 +0200},
Journal = {arXiv},
Title = {On The Duality Of Ring And Ladder Diagrams And Its Importance For Many-Electron Perturbation Theories},
Volume = {1903.05458},
Year = {2019}}
@article{BooCleAlaTew-JCP-2012,
Author = {G. H. Booth and D. Cleland and A. Alavi and D. P. Tew},
Date-Added = {2019-04-07 14:20:11 +0200},
Date-Modified = {2019-05-13 20:21:44 +0200},
Doi = {10.1063/1.4762445},
Journal = {J. Chem. Phys.},
Pages = {164112},
Title = {An Explicitly Correlated Approach To Basis Set Incompleteness In Full Configuration Interaction Quantum Monte Carlo},
Volume = {137},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4762445}}
@article{TorVal-JCP-09,
Author = {M. Torheyden and E. F. Valeev},
Date-Added = {2019-04-07 14:18:42 +0200},
Date-Modified = {2019-05-13 20:21:22 +0200},
Doi = {10.1063/1.3254836},
Journal = {J. Chem. Phys.},
Pages = {171103},
Title = {Universal Perturbative Explicitly Correlated Basis Set Incompleteness Correction},
Volume = {131},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3254836}}
@article{KonVal-JCP-11,
Author = {L. Kong and E. F. Valeev},
Date-Added = {2019-04-07 14:15:52 +0200},
Date-Modified = {2019-05-13 20:21:13 +0200},
Doi = {10.1063/1.3664729},
Journal = {J. Chem. Phys.},
Pages = {214105},
Title = {{{SF-[2]$_\text{R12}$}}: A Spin-Adapted Explicitly Correlated Method Applicable To Arbitrary Electronic States},
Volume = {135},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3664729}}
@article{KonVal-JCP-10,
Author = {L. Kong and E. F. Valeev},
Date-Added = {2019-04-07 14:14:33 +0200},
Date-Modified = {2019-05-13 20:21:05 +0200},
Doi = {10.1063/1.3499600},
Journal = {J. Chem. Phys.},
Pages = {174126},
Title = {Perturbative Correction For The Basis Set Incompleteness Error Of Complete-Active- Space Self-Consistent Field},
Volume = {133},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3499600}}
@misc{g09,
Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and B. Mennucci and G. A. Petersson and H. Nakatsuji and M. Caricato and X. Li and H. P. Hratchian and A. F. Izmaylov and J. Bloino and G. Zheng and J. L. Sonnenberg and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. Bearpark and J. J. Heyd and E. Brothers and K. N. Kudin and V. N. Staroverov and R. Kobayashi and J. Normand and K. Raghavachari and A. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and N. Rega and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and R. L. Martin and K. Morokuma and V. G. Zakrzewski and G. A. Voth and P. Salvador and J. J. Dannenberg and S. Dapprich and A. D. Daniels and O. Farkas and J. B. Foresman and J. V. Ortiz and J. Cioslowski and D. J. Fox},
Date-Added = {2019-04-07 14:01:06 +0200},
Date-Modified = {2019-04-07 14:01:12 +0200},
Note = {\uppercase{G}aussian Inc. Wallingford CT},
Title = {Gaussian~09 \uppercase{R}evision {D}.01},
Year = 2009}
@article{HauJanScu-JCP-09,
Author = {R. Haunschild and B. G. Janesko and G. E. Scuseria},
Date-Added = {2019-04-07 13:56:11 +0200},
Date-Modified = {2019-04-07 13:57:34 +0200},
Doi = {10.1063/1.3247288},
Journal = {J. Chem. Phys.},
Pages = {154112},
Title = {Local hybrids as a perturbation to global hybrid functionals},
Volume = {131},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3247288}}
@article{SceGarCafLoo-JCTC-18,
Author = {A. Scemama and Y. Garniron and M. Caffarel and P. F. Loos},
Date-Added = {2019-04-07 13:55:03 +0200},
Date-Modified = {2019-05-13 21:00:13 +0200},
Doi = {10.1021/acs.jctc.7b01250},
Journal = {J. Chem. Theory Comput.},
Pages = {1395},
Title = {Deterministic Construction Of Nodal Surfaces Within Quantum Monte Carlo: The Case Of Fes},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b01250}}
@article{QP2,
Author = {Y. Garniron and K. Gasperich and T. Applencourt and A. Benali and A. Fert{\'e} and J. Paquier and B. Pradines and R. Assaraf and P. Reinhardt and J. Toulouse and P. Barbaresco and N. Renon and G. David and J. P. Malrieu and M. V{\'e}ril and M. Caffarel and P. F. Loos and E. Giner and A. Scemama},
Date-Added = {2019-04-07 13:54:16 +0200},
Date-Modified = {2019-06-12 14:59:52 +0200},
Doi = {10.1021/acs.jctc.9b00176},
Journal = {J. Chem. Theory Comput.},
Pages = {3591},
Title = {Quantum Package 2.0: A Open-Source Determinant-Driven Suite Of Programs},
Volume = {15},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00176}}
@article{PerRuzTaoStaScuCso-JCP-05,
Author = {J. P. Perdew and A. Ruzsinszky and J. Tao and V. N. Staroverov and G. E. Scuseria and G. I. Csonka},
Date-Added = {2019-04-03 22:17:53 +0200},
Date-Modified = {2019-05-13 20:41:13 +0200},
Journal = {J. Chem. Phys.},
Pages = {062201},
Title = {Prescription For The Design And Selection Of Density Functional Approximations: More Constraint Satisfaction With Fewer Fits},
Volume = {123},
Year = {2005}}
@article{PerSch-AIPCP-01,
Author = {J. P. Perdew and K. Schmidt},
Date-Added = {2019-04-03 22:17:15 +0200},
Date-Modified = {2019-05-13 20:40:53 +0200},
Journal = {AIP Conf. Proc.},
Pages = {1},
Title = {Jacob's Ladder Of Density Functional Approximations For The Exchange-Correlation Energy},
Volume = {577},
Year = {2001}}
@article{KonBisVal-CR-12,
Author = {L. Kong and F. A. Bischo and E. F. Valeev},
Date-Added = {2019-04-03 21:44:11 +0200},
Date-Modified = {2019-04-07 14:36:39 +0200},
Journal = {Chem. Rev.},
Pages = {75},
Title = {Explicitly Correlated R12/F12 Methods for Electronic Structure},
Volume = {112},
Year = {2012}}
@article{HatKloKohTew-CR-12,
Author = {C. Hattig and W. Klopper and A. Kohn and D. P. Tew},
Date-Added = {2019-04-03 21:43:00 +0200},
Date-Modified = {2019-04-07 14:36:11 +0200},
Journal = {Chem. Rev.},
Pages = {4},
Title = {Explicitly Correlated Electrons in Molecules},
Volume = {112},
Year = {2012}}
@article{KloBacTewHat-PRA-10,
Author = {W. Klopper and R. A. Bachorz and D. P. Tew and C. Hattig},
Date-Added = {2019-04-03 21:43:00 +0200},
Date-Modified = {2019-04-03 21:43:29 +0200},
Journal = {Phys. Rev. A},
Pages = {022503},
Volume = {81},
Year = {2010}}
@article{TewKlo-JCP-05,
Author = {D. P. Tew and W. Klopper},
Date-Added = {2019-04-03 21:43:00 +0200},
Date-Modified = {2019-04-03 21:43:18 +0200},
Journal = {J. Chem. Phys.},
Pages = {074101},
Volume = {123},
Year = {2005}}
@article{Tew-JCP-08,
Author = {D. P. Tew},
Date-Added = {2019-04-03 21:43:00 +0200},
Date-Modified = {2019-04-03 21:43:11 +0200},
Journal = {J. Chem. Phys.},
Pages = {014104},
Title = {Second-order coalescence conditions of molecular wave functions},
Volume = {129},
Year = {2008}}
@article{Ten-CPL-04b,
Author = {S. Ten-no},
Date-Added = {2019-04-03 21:40:52 +0200},
Date-Modified = {2019-04-03 21:42:35 +0200},
Journal = {Chem. Phys. Lett.},
Pages = {56},
Volume = {398},
Year = {2004}}
@article{Ten-CPL-04a,
Author = {S. Ten-no},
Date-Added = {2019-04-03 21:40:52 +0200},
Date-Modified = {2019-04-03 21:42:38 +0200},
Journal = {Chem. Phys. Lett.},
Pages = {56},
Volume = {398},
Year = {2004}}
@article{Ten-JCP-04,
Author = {S. Ten-no},
Date-Added = {2019-04-03 21:40:52 +0200},
Date-Modified = {2019-04-03 21:42:08 +0200},
Journal = {J. Chem. Phys.},
Pages = {117},
Volume = {121},
Year = {2004}}
@article{Ten-JCP-07,
Author = {S. Ten-no},
Date-Added = {2019-04-03 21:40:52 +0200},
Date-Modified = {2019-04-03 21:41:34 +0200},
Journal = {J. Chem. Phys.},
Pages = {014108},
Volume = {126},
Year = {2007}}
@article{TenNog-WIREs-12,
Author = {S. Ten-no and J. Noga},
Date-Added = {2019-04-03 21:40:52 +0200},
Date-Modified = {2019-05-13 20:12:52 +0200},
Journal = {WIREs Comput. Mol. Sci.},
Pages = {114},
Title = {Explicitly Correlated Electronic Structure Theory From R12/F12 Ansatze},
Volume = {2},
Year = {2012}}
@article{Ten-TCA-12,
Author = {S. Ten-no},
Date-Added = {2019-04-03 21:40:52 +0200},
Date-Modified = {2019-04-07 14:34:33 +0200},
Journal = {Theor. Chem. Acc.},
Pages = {1070},
Title = {Explicitly correlated wave functions: summary and perspective},
Volume = {131},
Year = {2012}}
@article{MayMan-JCP-04,
Author = {A. J. May and F. R. Manby},
Date-Added = {2019-04-03 21:39:55 +0200},
Date-Modified = {2019-04-03 21:40:04 +0200},
Journal = {J. Chem. Phys.},
Pages = {4479},
Volume = {121},
Year = {2004}}
@article{MayValPolMan-PCCP-05,
Author = {A. J. May and E. Valeev and R. Polly and F. R. Manby},
Date-Added = {2019-04-03 21:39:55 +0200},
Date-Modified = {2019-04-03 21:40:26 +0200},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {2710},
Volume = {7},
Year = {2005}}
@article{PerTay-JCP-96,
Author = {B. J. Persson and P. R. Taylor},
Date-Added = {2019-04-03 21:39:09 +0200},
Date-Modified = {2019-04-03 21:39:34 +0200},
Journal = {J. Chem. Phys.},
Pages = {5915},
Volume = {105},
Year = {1996}}
@article{PerTay-TCA-97,
Author = {B. J. Persson and P. R. Taylor},
Date-Added = {2019-04-03 21:39:09 +0200},
Date-Modified = {2019-04-03 21:39:20 +0200},
Journal = {Theor. Chem. Acc.},
Pages = {240},
Volume = {97},
Year = {1997}}
@article{TewKloNeiHat-PCCP-07,
Author = {D. P. Tew and W. Klopper and C. Neiss and C. Hattig},
Date-Added = {2019-04-03 21:38:34 +0200},
Date-Modified = {2019-05-13 20:20:35 +0200},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {1921},
Title = {Quintuple-{{$\zeta$}} Quality Coupled-Cluster Correlation Energies With Triple-{{$\zeta$}} Basis Sets},
Volume = {9},
Year = {2007}}
@article{NogKut-JCP-94,
Author = {J. Noga and W. Kutzelnigg},
Date-Added = {2019-04-03 21:37:47 +0200},
Date-Modified = {2019-05-13 20:12:18 +0200},
Journal = {J. Chem. Phys.},
Pages = {7738},
Title = {Coupled Cluster Theory That Takes Care Of The Correlation Cusp By Inclusion Of Linear Terms In The Interelectronic Coordinates},
Volume = {101},
Year = {1994}}
@article{KloRohKut-CPL-91,
Author = {W. Klopper and R. Rohse and W. Kutzelnigg},
Date-Added = {2019-04-03 21:37:17 +0200},
Date-Modified = {2019-04-03 21:37:32 +0200},
Journal = {Chem. Phys. Lett.},
Pages = {455},
Volume = {178},
Year = {1991}}
@article{KloKut-JCP-91,
Author = {W. Klopper and W. Kutzelnigg},
Date-Added = {2019-04-03 21:36:53 +0200},
Date-Modified = {2019-04-03 21:37:04 +0200},
Journal = {J. Chem. Phys.},
Pages = {2020},
Volume = {94},
Year = {1991}}
@article{TerKloKut-JCP-91,
Author = {V. Termath and W. Klopper and W. Kutzelnigg},
Date-Added = {2019-04-03 21:35:22 +0200},
Date-Modified = {2019-04-03 21:35:33 +0200},
Journal = {J. Chem. Phys.},
Pages = {2002},
Volume = {94},
Year = {1991}}
@article{KutKlo-JCP-91,
Author = {W. Kutzelnigg and W. Klopper},
Date-Added = {2019-04-03 21:35:04 +0200},
Date-Modified = {2019-05-13 20:12:08 +0200},
Journal = {J. Chem. Phys.},
Pages = {1985},
Title = {Wave Functions With Terms Linear In The Interelectronic Coordinates To Take Care Of The Correlation Cusp. I. General Theory},
Volume = {94},
Year = {1991}}
@article{Kut-TCA-85,
Author = {W. Kutzelnigg},
Date-Added = {2019-04-03 21:34:30 +0200},
Date-Modified = {2019-05-13 20:11:54 +0200},
Journal = {Theor. Chim. Acta},
Pages = {445},
Title = {R12-Dependent Terms In The Wave Function As Closed Sums Of Partial Wave Amplitudes For Large L},
Volume = {68},
Year = {1985}}
@article{HurMalRan-JCP-73,
Author = {B. Huron and J.P. Malrieu and P. Rancurel},
Date-Modified = {2019-05-13 20:59:17 +0200},
Doi = {10.1063/1.1679199},
Journal = {J. Chem. Phys.},
Pages = {5745},
Title = {Iterative Perturbation Calculations Of Ground And Excited State Energies From Multiconfigura- Tional Zeroth-Order Wavefunctions},
Volume = {58},
Year = {1973},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1679199}}
@article{bender,
Author = {C. F. Bender and E. R. Davidson},
Journal = {Phys. Rev.},
Pages = {23},
Volume = {183},
Year = {1969}}
@article{buenker1,
Author = {R. J. Buenker and S. D. Peyerimholf},
Journal = {Theor. Chim. Acta},
Pages = {33},
Volume = {35},
Year = {1974}}
@book{buenker-book,
Address = {Dordrecht},
Author = {R. J. Buenker and S. D. Peyerimholf and P. J. Bruna},
Pages = {55},
Publisher = {Reidel},
Title = {Comp. Theor. Org. Chem.},
Year = {1981}}
@article{Rubio198698,
Author = {J. Rubio and J.J. Novoa and F. Illas},
Journal = {Chem. Phys. Lett.},
Number = {1},
Pages = {98 - 102},
Title = {Convergence of a multireference second-order mbpt method (CIPSI) using a zero-order wavefunction derived from an \{MS\} \{SCF\} calculation},
Volume = {126},
Year = {1986}}
@article{cimiraglia_cipsi,
Author = {Renzo Cimiraglia and Maurizio Persico},
Issue = {1},
Journal = {J. Comp. Chem.},
Pages = {39--47},
Title = {{Recent advances in multireference second order perturbation CI: The CIPSI method revisited}},
Volume = {8},
Year = {1987}}
@article{cele_cipsi_3_spaces,
Author = {Angeli, Celestino and Cimiraglia, Renzo and Persico, Maurizio and Toniolo, Alessandro},
Journal = {Theo. Chem. Acc.},
Number = {1},
Pages = {57-63},
Title = {Multireference perturbation CI I. Extrapolation procedures with CAS or selected zero-order spaces},
Volume = {98},
Year = {1997}}
@article{cele_cipsi_zeroth_order,
Author = {Angeli, Celestino and Persico, Maurizio},
Journal = {Theor. Chem. Acc.},
Number = {2-3},
Pages = {117-128},
Title = {Multireference perturbation CI II. Selection of the zero-order space},
Volume = {98},
Year = {1997}}
@article{atoms_3d,
Author = {Scemama, A. and Applencourt, T. and Giner, E. and Caffarel, M.},
Eid = 244110,
Journal = {J. Chem. Phys.},
Number = {24},
Title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms},
Volume = {141},
Year = {2014}}
@article{GinSceCaf-JCP-15,
Author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel},
Date-Modified = {2019-05-13 20:59:50 +0200},
Eid = 044115,
Journal = {J. Chem. Phys.},
Number = {4},
Title = {Fixed-Node Diffusion Monte Carlo Potential Energy Curve Of The Fluorine Molecule F2 Using Selected Configuration Interaction Trial Wavefunctions},
Volume = {142},
Year = {2015}}
@article{epstein,
Author = {Epstein, Paul S.},
Issue = {4},
Journal = {Phys. Rev.},
Month = {Oct},
Pages = {695--710},
Publisher = {American Physical Society},
Title = {The {Stark} Effect from the Point of View of {S}chroedinger's Quantum Theory},
Volume = {28},
Year = {1926}}
@article{nesbet,
Author = {Nesbet, R. K.},
Journal = {Proc. R. Soc. A},
Number = {1182},
Pages = {312--321},
Publisher = {The Royal Society},
Title = {Configuration Interaction in Orbital Theories},
Volume = {230},
Year = {1955}}
@article{atoms_dmc_julien,
Author = {Emmanuel Giner and Roland Assaraf and Julien Toulouse},
Doi = {10.1080/00268976.2016.1149630},
Journal = {Mol. Phys.},
Number = {7-8},
Pages = {910-920},
Publisher = {Taylor & Francis},
Title = {Quantum Monte Carlo with reoptimised perturbatively selected configuration-interaction wave functions},
Url = {https://doi.org/10.1080/00268976.2016.1149630},
Volume = {114},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2016.1149630}}
@article{Angeli2000472,
Author = {Celestino Angeli and Renzo Cimiraglia and Jean-Paul Malrieu},
Journal = {Chem. Phys. Lett.},
Number = {3--5},
Pages = {472 - 480},
Title = {On a mixed M{\o}ller--Plesset Epstein--Nesbet partition of the Hamiltonian to be used in multireference perturbation configuration interaction},
Volume = {317},
Year = {2000}}
@article{cipsi_property,
Author = {Angeli, Celestino and Cimiraglia, Renzo},
Journal = {Theor. Chem. Acc.},
Number = {3},
Pages = {259-264},
Title = {Multireference perturbation CI IV. Selection procedure for one electron properties},
Volume = {105},
Year = {2001}}
@article{harrison,
Author = {R. J. Harrison},
Journal = {J. Chem. Phys.},
Pages = {5021},
Volume = {94},
Year = {1991}}
@article{hbci,
Author = {Holmes, Adam A. and Tubman, Norm M. and Umrigar, C. J.},
Doi = {10.1021/acs.jctc.6b00407},
Journal = {J. Chem. Theory Comput.},
Number = {8},
Pages = {3674-3680},
Title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling},
Url = {https://doi.org/10.1021/acs.jctc.6b00407},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00407}}
@article{three_class_CIPSI,
Author = {Stefano Evangelisti and Jean-Pierre Daudey and Jean-Paul Malrieu},
Journal = {Chem. Phys.},
Number = {1},
Pages = {91 - 102},
Title = {Convergence of an improved CIPSI algorithm},
Volume = {75},
Year = {1983}}
@article{cucl2_1,
Author = {Michel Caffarel and Emmanuel Giner and Anthony Scemama and Alejandro Ram\'irez-Sol\'is},
Journal = {J. Chem. Theory Comput.},
Number = {12},
Pages = {5286-5296},
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},
Volume = {10},
Year = {2014}}
@article{cucl2_cele,
Author = {Giner, Emmanuel and Angeli, Celestino},
Journal = {J. Chem. Phys.},
Number = {12},
Pages = {-},
Title = {Metal-ligand delocalization and spin density in the {CuCl$_2$ and [CuCl$_4$]$^{2-}$} molecules: Some insights from wave function theory},
Volume = {143},
Year = {2015}}
@misc{quantum_package,
Author = {A. Scemama and E. Giner and T. Applencourt and G. David and M. Caffarel},
Month = sep,
Note = {doi:10.5281/zenodo.30624},
Title = {Quantum Package v0.6},
Year = 2015}
@book{AbrSte-BOOK-72,
Address = {New York},
Author = {M. Abramowitz and I. A. Stegun},
Publisher = {Dover Publications},
Title = {Handbook of Mathematical Functions with Formulas, Graphs and Mathematical Tables},
Year = {1972}}
@article{AdaBar-CPL-97,
Author = {C. Adamo and V. Barone},
Journal = {Chem. Phys. Lett.},
Pages = {242},
Volume = {274},
Year = {1997}}
@article{AdaBar-JCP-98,
Author = {C. Adamo and V. Barone},
Journal = {J. Chem. Phys.},
Pages = {664},
Volume = {108},
Year = {1998}}
@article{AdaBar-JCP-99,
Author = {C. Adamo and V. Barone},
Journal = {J. Chem. Phys.},
Pages = {6158},
Volume = {110},
Year = {1999}}
@article{AdaDomGil-JCC-99,
Author = {Ross D. Adamson, Jeremy P. Dombroski, Peter M. W. Gill},
Journal = {J. Comput. Chem.},
Pages = {921},
Volume = {{20}},
Year = {1999}}
@article{AdaErnScu-JCP-00,
Author = {C. Adamo and M. Ernzerhof and G. E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {2643},
Volume = {112},
Year = {2000}}
@article{AggYanYan-PRA-13,
Author = {{H. van Aggelen, Y. Yang, and W. Yang}},
Journal = {Phys. Rev. A},
Pages = {030501(R)},
Volume = {88},
Year = {2013}}
@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.},
Pages = {194503},
Volume = {128},
Year = {2008}}
@article{AkiTen-CPL-08,
Author = {Y. Akinaga and S. Ten-no},
Journal = {Chem. Phys. Lett.},
Pages = {348},
Volume = {462},
Year = {2008}}
@article{AkiTen-IJQC-09,
Author = {Y. Akinaga and S. Ten-no},
Journal = {Int. J. Quantum Chem.},
Pages = {1905},
Volume = {109},
Year = {2009}}
@article{AlaDeuKneFro-JCP-17,
Author = {M. M. Alam and K. Deur and S. Knecht and E. Fromager},
Journal = {J. Chem. Phys.},
Pages = {204105},
Volume = {147},
Year = {2017}}
@article{AlaFro-CPL-12,
Author = {M. M. Alam and E. Fromager},
Journal = {Chem. Phys. Lett.},
Pages = {37},
Volume = {554},
Year = {2012}}
@article{AlaKneFro-PRA-16,
Author = {M. Mehboob Alam and S. Knecht and E. Fromager},
Journal = {Phys. Rev. A},
Pages = {012511},
Volume = {94},
Year = {2016}}
@article{AleCol-JMS-99,
Author = {S. A. Alexander and R. L. Coldwell},
Journal = {J. Mol. Struct. (Theochem)},
Pages = {67},
Volume = {487},
Year = {1999}}
@article{AliDux-MP-90,
Author = {A. Alijah and G. Duxbury},
Journal = {Mol. Phys.},
Pages = {605},
Volume = {70},
Year = {1990}}
@article{Ali-JPCA-13,
Author = {Mojtaba Alipour},
Journal = {J. Phys. Chem. A},
Pages = {2884},
Volume = {117},
Year = {2013}}
@article{AllKnoTie-PRA-02,
Author = {O. Allard and A. Pashov and H. Kn\"ockel and E. Tiemann},
Journal = {Phys. Rev. A},
Pages = {042503},
Volume = {66},
Year = {2002}}
@article{AlmBar-PRB-85,
Author = {C.-O. Almbladh and U. von Barth},
Journal = {Phys. Rev. B},
Pages = {3231},
Volume = {31},
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.},
Pages = {074104},
Volume = {145},
Year = {2016}}
@article{AlmPed-PRA-84,
Author = {C.-0. Almbladh and A. C. Pedroza},
Journal = {Phys. Rev. A},
Pages = {2322},
Volume = {29},
Year = {1984}}
@article{AndGar-JCP-87,
Author = {J. B. Anderson and D. R. Garmer},
Journal = {J. Chem. Phys.},
Pages = {1903},
Title = {{Validity of random walk methods in the limit of small time steps}},
Volume = {{87}},
Year = {1987}}
@article{AndGod-JCP-10,
Author = {{A. G. Anderson and W. A. Goddard III}},
Journal = {J. Chem. Phys.},
Pages = {164110},
Title = {{Generalized valence bond wave functions in quantum Monte Carlo}},
Volume = {132},
Year = {2010}}
@article{AndGod-JCP-10_fr,
Author = {{A. G. Anderson et W. A. Goddard III}},
Journal = {J. Chem. Phys.},
Pages = {164110},
Volume = {132},
Year = {2010}}
@article{And-JCP-75,
Author = {J. B. Anderson},
Journal = {J. Chem. Phys.},
Pages = {1499},
Title = {{A random-walk simulation of the Schr\"odinger equation: H$_3^+$}},
Volume = {63},
Year = {1975}}
@article{And-JCP-76,
Author = {J. B. Anderson},
Journal = {J. Chem. Phys.},
Pages = {4121},
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 ${^1}S$}},
Volume = {65},
Year = {1976}}
@article{And-JCP-80,
Author = {J. B. Anderson},
Journal = {J. Chem. Phys.},
Pages = {3897},
Volume = {73},
Year = {1980}}
@article{AndLanLun-PRL-96,
Author = {Y. Andersson and D. C. Langreth and B. I. Lundqvist},
Journal = {Phys. Rev. Lett.},
Pages = {102},
Volume = {76},
Year = {1996}}
@article{AngBof-IJQC-97,
Author = {J. M. Anglada and J. M. Bofill},
Journal = {Int. J. Quantum Chem.},
Pages = {153},
Volume = {62},
Year = {1997}}
@misc{AngGerSavTou-JJJ-XXa,
Author = {J. G. \'Angy\'an and I. Gerber and A. Savin and J. Toulouse},
Note = {in preparation},
Volume = {{}}}
@misc{AngGerSavTou-JJJ-XX,
Author = {J. G. \'Angy\'an and I. Gerber and A. Savin and J. Toulouse},
Note = {in preparation},
Volume = {{}}}
@article{AngGerSavTou-PRA-05,
Author = {J. G. \'Angy\'an and I. C. Gerber and A. Savin and J. Toulouse},
Date-Modified = {2019-05-13 20:42:23 +0200},
Journal = {Phys. Rev. A},
Pages = {012510},
Title = {van der Waals Forces In Density Functional Theory: Perturbational Long-Range Electron Interaction Corrections},
Volume = {72},
Year = {2005}}
@article{Ang-JCP-07,
Author = {J. G. \'Angy\'an},
Journal = {J. Chem. Phys.},
Pages = {024108},
Title = {On the exchange-hole model of London dispersion forces},
Volume = {127},
Year = {2007}}
@article{AngLiuTouJan-JCTC-11,
Author = {J. G. \'Angy\'an and R.-F. Liu and J. Toulouse and G. Jansen},
Journal = {J. Chem. Theory Comput.},
Pages = {3116},
Title = {Correlation Energy Expressions from the Adiabatic-Connection Fluctuation-Dissipation Theorem Approach},
Volume = {7},
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},
Pages = {022510},
Volume = {78},
Year = {2008}}
@article{AquBarRoo-JCP-03,
Author = {F. Aquilante and V. Barone and B. O. Roos},
Journal = {J. Chem. Phys.},
Pages = {12323},
Volume = {119},
Year = {2003}}
@article{ArbKau-CPL-03,
Author = {A. V. Arbuznikov and M. Kaupp},
Journal = {Chem. Phys. Lett.},
Pages = {495},
Volume = {381},
Year = {2003}}
@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.},
Pages = {5467},
Volume = {4},
Year = {2002}}
@article{Arg-PR-67,
Author = {P. N. Argyres},
Journal = {Phys. Rev.},
Pages = {410},
Volume = {{154}},
Year = {1967}}
@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},
Pages = {3123},
Volume = {28},
Year = {1995}}
@article{ArmMat-PRB-02,
Author = {R. Armiento and A. E. Mattsson},
Journal = {Phys. Rev. B},
Keywords = {density functional theory; exchange interactions (electron); electron correlations; harmonic oscillators; electron gas},
Number = {16},
Pages = {165117},
Publisher = {APS},
Title = {Subsystem functionals in density-functional theory: Investigating the exchange energy per particle},
Volume = {66},
Year = {2002}}
@article{ArmMat-PRB-03,
Author = {R. Armiento and A. E. Mattsson},
Journal = {Phys. Rev. B},
Keywords = {density functional theory; exchange interactions (electron); electron correlations},
Number = {24},
Pages = {245120},
Publisher = {APS},
Title = {Alternative separation of exchange and correlation in density-functional theory},
Volume = {68},
Year = {2003}}
@article{ArtMil-PRA-91,
Author = {E. Artacho and L. Mil\'ans~del~Bosch},
Journal = {Phys. Rev. A},
Pages = {5770},
Volume = {{43}},
Year = {1991}}
@article{AryGunRub-EPL-02,
Author = {F. Aryasetiawan and O. Gunnarsson and A. Rubio},
Journal = {Europhys. Lett.},
Pages = {683},
Volume = {57},
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.},
Journal = {Phys. Rev. Lett.},
Pages = {166401},
Title = {Total Energy Method from Many-Body Formulation},
Volume = {88},
Year = {2002}}
@article{AspElaGroLes-JCP-04,
Author = {A. Aspuru-Guzik and O. El Akramine and J. C. Grossman and W. A. Lester},
Journal = {J. Chem. Phys.},
Pages = {3049},
Volume = {120},
Year = {2004}}
@article{AssCaf-JCP-00,
Author = {R. Assaraf and M. Caffarel},
Journal = {J. Chem. Phys.},
Pages = {4028},
Title = {{Computing forces with quantum Monte Carlo}},
Volume = {113},
Year = {2000}}
@article{AssCaf-JCP-03,
Author = {R. Assaraf and M. Caffarel},
Journal = {J. Chem. Phys.},
Pages = {10536},
Title = {{Zero-variance zero-bias principle for observables in quantum Monte Carlo: Application to forces}},
Volume = {119},
Year = {2003}}
@article{AssCafKhe-PRE-00,
Author = {R. Assaraf and M. Caffarel and A. Khelif},
Journal = {Phys. Rev. E},
Pages = {4566},
Title = {{Diffusion Monte Carlo methods with a fixed number of walkers}},
Volume = {61},
Year = {2000}}
@article{AssCafKol-PRL-11,
Author = {R. Assaraf and M. Caffarel and A. C. Kollias},
Journal = {Phys. Rev. Lett.},
Pages = {150601},
Title = {Chaotic versus Nonchaotic Stochastic Dynamics in Monte Carlo Simulations: A Route for Accurate Energy Differences in N-Body Systems},
Volume = {106},
Year = {2011}}
@article{AssCaf-PRL-99,
Author = {R. Assaraf and M. Caffarel},
Journal = {Phys. Rev. Lett.},
Pages = {4682},
Title = {{Zero-variance principle for Monte Carlo algorithms}},
Volume = {83},
Year = {1999}}
@article{AssCafSce-PRE-07,
Author = {R. Assaraf and M. Caffarel and A. Scemama},
Journal = {Phys. Rev. E},
Pages = {035701(R)},
Title = {{Improved Monte Carlo estimators for the one-body density}},
Volume = {75},
Year = {2007}}
@article{AssMorFil-JCTC-17,
Author = {R. Assaraf and S. Moroni and C. Filippi},
Journal = {J. Chem. Theory Comput.},
Pages = {5273},
Title = {Optimizing the Energy with Quantum Monte Carlo: A Lower Numerical Scaling for Jastrow-Slater Expansions},
Volume = {13},
Year = {2017}}
@article{atchity:3790,
Author = {Gregory J. Atchity and Klaus Ruedenberg},
Journal = {The Journal of Chemical Physics},
Keywords = {ELECTRON CORRELATION; DIABATIC APPROXIMATION; ADIABATIC APPROXIMATION; MATRICES; ELECTRONIC STRUCTURE; POTENTIAL ENERGY; ENERGY LEVELS; IRREDUCIBLE REPRESENTATIONS; SPECTRAL SHIFT; LEVEL CROSSING; QUANTUM CHEMISTRY},
Number = {5},
Pages = {3790-3798},
Publisher = {AIP},
Title = {Strong shifts in diabatic nondynamic electron correlations cause conical intersection between low-lying closed-shell adiabatic singlets of like symmetry in ozone},
Url = {http://link.aip.org/link/?JCP/99/3790/1},
Volume = {99},
Year = {1993},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/99/3790/1}}
@article{AusZubLes-CR-12,
Author = {B. M. Austin and D. Yu. Zubarev and W. A. Lester},
Journal = {Chem. Rev.},
Pages = {263},
Title = {{Quantum Monte Carlo and related approaches}},
Volume = {112},
Year = {2012}}
@article{AvePai-PRB-81,
Author = {F. W. Averill and G. S. Painter},
Journal = {Phys. Rev. B},
Pages = {6795},
Volume = {24},
Year = {1981}}
@article{AvePai-PRB-92,
Author = {F. W. Averill and G. S. Painter},
Journal = {Phys. Rev. B},
Pages = {2498},
Volume = {46},
Year = {1992}}
@article{AyeLevNag-PRA-12,
Author = {P. W. Ayers and M. Levy and A. Nagy},
Journal = {Phys. Rev. A},
Pages = {042518},
Volume = {85},
Year = {2012}}
@article{AyeLev-PRA-09,
Author = {P. W. Ayers and M. Levy},
Journal = {Phys. Rev. A},
Pages = {012508},
Volume = {80},
Year = {2009}}
@article{AziSla-CP-89,
Author = {R. A. Aziz and M. J. Slaman},
Journal = {Chem. Phys.},
Pages = {187},
Volume = {130},
Year = {1989}}
@article{BadHayNee-PRB-08,
Author = {A. Badinski and P. D. Haynes and R. J. Needs},
Journal = {Phys. Rev. B},
Pages = {085111},
Title = {{Nodal Pulay terms for accurate diffusion quantum Monte Carlo forces}},
Volume = {77},
Year = {2008}}
@article{BadHayTraNee-JPCM-10,
Author = {A. Badinski and P. D. Haynes and J. R. Trail and R. J. Needs},
Journal = {J. Phys.: Condens. Matter},
Pages = {074202},
Volume = {22},
Year = {2010}}
@article{BaeGri-JPCA-97,
Author = {E. J. Baerends and O. V. Gritsenko},
Journal = {J. Phys. Chem. A},
Pages = {5383},
Volume = {101},
Year = {1997}}
@article{BaeLivSal-ARPC-10,
Author = {R. Baer and E. Livshits and U. Salzner},
Journal = {Annu. Rev. Phys. Chem.},
Pages = {85},
Volume = {61},
Year = {2010}}
@misc{BaeNeu-JJJ-XX,
Author = {Roi Baer and Daniel Neuhauser},
Note = {unpublished}}
@article{BaeNeu-PRL-05,
Author = {Roi Baer and Daniel Neuhauser},
Journal = {Phys. Rev. Lett.},
Number = {4},
Pages = {043002},
Title = {Density Functional Theory with Correct Long-Range Asymptotic Behavior},
Volume = {94},
Year = {2005}}
@article{Bae-PRL-01,
Author = {E. J. Baerends},
Journal = {Phys. Rev. Lett.},
Pages = {133004},
Volume = {87},
Year = {2001}}
@article{BagMad-JPB-11,
Author = {J. C. Baggesen and L. B. Madsen},
Journal = {J. Phys. B},
Pages = {115601},
Volume = {44},
Year = {2011}}
@article{BajMitDroWag-PRL-06,
Author = {M. Bajdich and L. Mitas and G. Drobn\'y and L. K. Wagner},
Journal = {Phys. Rev. Lett.},
Pages = {130201},
Volume = {96},
Year = {2006}}
@article{BajMitWagSch-PRB-08,
Author = {M. Bajdich and L. Mitas and L. K. Wagner and K. E. Schmidt},
Journal = {Phys. Rev. B},
Pages = {115112},
Title = {Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods},
Volume = {77},
Year = {2008}}
@article{BajTiaHooKenReb-PRL-10,
Author = {M. Bajdich and M. L. Tiago and R. Q. Hood and P. R. C. Kent and F. A. Reboredo},
Journal = {Phys. Rev. Lett.},
Pages = {193001},
Title = {{Systematic Reduction of Sign Errors in Many-Body Calculations of Atoms and Molecules}},
Volume = {104},
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},
Pages = {1247},
Volume = {41},
Year = {1990}}
@article{Bak-JCC-86,
Author = {J. Baker},
Journal = {J. Comput. Chem.},
Pages = {385},
Volume = {7},
Year = {1986}}
@article{BalDou-CJP-70,
Author = {W. J. Balfour and A. E. Douglas},
Journal = {Can. J. Phys.},
Pages = {901},
Volume = {48},
Year = {1970}}
@article{BanAdaSimShe-JPC-85,
Author = {A. Banerjee and N. Adams and J. Simons and R. Shepard},
Journal = {J. Phys. Chem.},
Pages = {52},
Volume = {89},
Year = {1985}}
@article{BanAutCha-PRA-08,
Author = {A. Banerjee and J. Autschbach and A. Chakrabarti},
Journal = {Phys. Rev. A},
Pages = {032704},
Volume = {78},
Year = {2008}}
@article{BanChaGha-JCP-07,
Author = {A. Banerjee and A. Chakrabarti and T. K. Ghanty},
Journal = {J. Chem. Phys.},
Pages = {134103},
Volume = {127},
Year = {2007}}
@article{BanGre-IJQC-76,
Author = {A. Banerjee and F. Grein},
Journal = {Int. J. Quantum Chem.},
Pages = {123},
Volume = {10},
Year = {1976}}
@article{BanHar-JCP-02,
Author = {A. Banerjee and M. K. Harbola},
Journal = {J. Chem. Phys.},
Pages = {7845},
Volume = {117},
Year = {2002}}
@article{BarAda-CPL-94,
Author = {V. Barone and C. Adamo},
Journal = {Chem. Phys. Lett.},
Pages = {432},
Volume = {224},
Year = {1994}}
@article{BarGraHirIva-JCP-05,
Author = {R. J. Bartlett and I. Grabowski and S. Hirata and S. Ivanov},
Journal = {J. Chem. Phys.},
Pages = {034104},
Volume = {122},
Year = {2005}}
@article{BarHed-JPC-72,
Author = {U. von Barth and L. Hedin},
Journal = {J. Phys. C},
Pages = {1629},
Volume = {5},
Year = {1972}}
@article{BarHol-PRB-96,
Author = {U. von Barth and B. Holm},
Journal = {Phys. Rev. B},
Pages = {8411},
Volume = {{54}},
Year = {1996}}
@article{Bar-MP-10,
Author = {R. J. Bartlett},
Journal = {Mol. Phys.},
Pages = {3299},
Volume = {108},
Year = {2010}}
@article{BarMus-RMP-07,
Author = {R. J. Bartlett and M. Musia\l},
Journal = {Rev. Mod. Phys.},
Pages = {291},
Title = {Coupled-cluster theory in quantum chemistry},
Volume = {79},
Year = {2007}}
@article{BarPar-JCP-80,
Author = {Libero J. Bartolotti and Robert G. Parr},
Journal = {The Journal of Chemical Physics},
Keywords = {FUNCTIONALS; THOMAS-FERMI MODEL; THERMODYNAMIC MOLECULAR MODEL; ENERGY; CORRELATION FUNCTIONS},
Number = {3},
Pages = {1593-1596},
Publisher = {AIP},
Title = {The concept of pressure in density functional theory},
Url = {http://link.aip.org/link/?JCP/72/1593/1},
Volume = {72},
Year = {1980},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/72/1593/1}}
@article{BarSorGui-JCTC-12,
Author = {M. Barborini and S. Sorella and L. Guidoni},
Journal = {J. Chem. Theory Comput.},
Pages = {1260},
Title = {Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene},
Volume = {8},
Year = {2012}}
@article{Bar-WIRES-12,
Author = {R. J. Bartlett},
Journal = {WIREs Comput. Mol. Sci.},
Note = {doi: 10.1002/wcms.76},
Pages = {126},
Title = {Coupled-cluster theory and its equation-of-motion extensions},
Volume = {2},
Year = {2012}}
@article{BasJenSau-IJQC-09,
Author = {R. Bast and H. J. Aa. Jensen and T. Saue},
Journal = {Int. J. Quantum. Chem.},
Pages = {2091},
Volume = {109},
Year = {2009}}
@article{Bas-PRB-85,
Author = {Ronald Bass},
Journal = {Phys. Rev. B},
Pages = {2670},
Volume = {32},
Year = {1985}}
@article{BauAhl-CPL-96,
Author = {R. Bauernschmitt and R. Ahlrichs},
Journal = {Chem. Phys. Lett.},
Pages = {454},
Volume = {256},
Year = {1996}}
@article{BauAndRoh-JCTC-12,
Author = {B. Baumeier and D. Andrienko and M. Rohlfing},
Journal = {J. Chem. Theory Comput.},
Pages = {2790},
Volume = {8},
Year = {2012}}
@article{BayKad-PR-61,
Author = {G. Baym and L. P. Kadanoff},
Journal = {Phys. Rev.},
Pages = {287},
Volume = {{124}},
Year = {1961}}
@article{Bay-PR-62,
Author = {G. Baym},
Journal = {Phys. Rev.},
Pages = {1391},
Volume = {{127}},
Year = {1962}}
@article{Bec-IJQC-83,
Author = {A. D. Becke},
Journal = {Int. J. Quantum. Chem.},
Pages = {1915},
Volume = {{23}},
Year = {1983}}
@article{BecInuKin-JCP-70,
Author = {R. S. Becker and K. Inuzuka and J. King},
Journal = {J. Chem. Phys.},
Pages = {5164},
Volume = {52},
Year = {1970}}
@article{Bec-JCP-03,
Author = {A. D. Becke},
Journal = {J. Chem. Phys.},
Pages = {2972},
Volume = {119},
Year = {2003}}
@article{Bec-JCP-14,
Author = {A. D. Becke},
Date-Modified = {2019-05-13 20:22:57 +0200},
Journal = {J. Chem. Phys.},
Pages = {18A301},
Title = {Perspective: Fifty Years Of Density-Functional Theory In Chemical Physics},
Volume = {140},
Year = {2014}}
@article{Bec-JCP-86,
Author = {A. D. Becke},
Journal = {J. Chem. Phys.},
Pages = {4524},
Volume = {{84}},
Year = {1986}}
@article{Bec-JCP-88b,
Author = {A. D. Becke},
Journal = {J. Chem. Phys.},
Pages = {2547},
Volume = {{88}},
Year = {1988}}
@article{Bec-JCP-92a,
Author = {Axel D. Becke},
Issue = {3},
Journal = {The Journal of Chemical Physics},
Keywords = {DENSITY FUNCTIONAL METHOD; THERMOCHEMICAL PROCESSES; DIATOMIC MOLECULES; POLYATOMIC MOLECULES; EXCHANGE INTERACTIONS; CORRECTIONS; ATOMIZATION; GAUSS FUNCTION; N CODES; NUMERICAL SOLUTION; MOLECULES; ERRORS},
Page = {2155-2160},
Publisher = {AIP},
Title = {Density-functional thermochemistry. I. The effect of the exchange-only gradient correction},
Url = {http://link.aip.org/link/?JCP/96/2155/1},
Volume = {96},
Year = {1992},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/96/2155/1}}
@article{Bec-JCP-92b,
Author = {Axel D. Becke},
Issue = {12},
Journal = {The Journal of Chemical Physics},
Keywords = {DENSITY FUNCTIONAL METHOD; EXCHANGE INTERACTIONS; CORRELATION FUNCTIONS; SPIN DENSITY; CORRECTIONS; SURVEYS; IONIZATION POTENTIAL; ATOMS; MOLECULES; AFFINITY; PROTONS; ATOMIZATION; THERMOCHEMICAL PROCESSES; DATA BASE MANAGEMENT},
Page = {9173-9177},
Publisher = {AIP},
Title = {Density-functional thermochemistry. II. The effect of the Perdew--Wang generalized-gradient correlation correction},
Url = {http://link.aip.org/link/?JCP/97/9173/1},
Volume = {97},
Year = {1992},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/97/9173/1}}
@article{Bec-JCP-93a,
Author = {Axel D. Becke},
Journal = {J. Chem. Phys.},
Pages = {1372},
Title = {A new mixing of Hartree--Fock and local density-functional theories},
Volume = {98},
Year = {1993}}
@article{Bec-JCP-93,
Author = {Axel D. Becke},
Journal = {J. Chem. Phys.},
Pages = {5648},
Title = {Density-functional thermochemistry. III. The role of exact exchange},
Volume = {98},
Year = {1993}}
@article{Bec-JCP-96,
Author = {Axel D. Becke},
Journal = {J. Chem. Phys.},
Pages = {1040},
Title = {Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing},
Volume = {104},
Year = {1996}}
@article{Bec-JCP-97,
Author = {Axel D. Becke},
Journal = {J. Chem. Phys.},
Number = {20},
Pages = {8554},
Volume = {107},
Year = {1997}}
@article{Bec-JCP-98,
Author = {Axel D. Becke},
Journal = {J. Chem. Phys.},
Number = {6},
Pages = {2092},
Volume = {109},
Year = {1998}}
@article{BecJoh-JCP-05,
Author = {A. D. Becke and E. R. Johnson},
Journal = {J. Chem. Phys.},
Pages = {154104},
Volume = {122},
Year = {2005}}
@article{BecJoh-JCP-07,
Author = {A. D. Becke and E. R. Johnson},
Journal = {J. Chem. Phys.},
Pages = {154108},
Volume = {127},
Year = {2007}}
@article{Bec-PRA-88,
Author = {A. D. Becke},
Journal = {Phys. Rev. A},
Pages = {3098},
Volume = {{38}},
Year = {1988}}
@article{BecSavSto-TCA-95,
Author = {A. D. Becke and A. Savin and H. Stoll},
Journal = {Theoret. Chim. Acta},
Pages = {147},
Volume = {{91}},
Year = {1995}}
@article{BecStaBurBla-CP-08,
Author = {E. V. Beck and E. A. Stahlberg and L. W. Burggraf and J.-P. Blaudeau},
Journal = {Chem. Phys.},
Pages = {158},
Volume = {349},
Year = {2008}}
@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},
Pages = {2702},
Volume = {112},
Year = {2008}}
@article{BenMay-CPL-98,
Author = {N. Ben Amor and D. Maynau},
Journal = {Chem. Phys. Lett.},
Pages = {211},
Volume = {{286}},
Year = {1998}}
@book{BenOrs-BOOK-99,
Address = {New York},
Author = {C. M. Bender and S. A. Orszag},
Publisher = {Springer},
Title = {Advanced Mathematical Methods for Scientists and Engineers I: Asymptotic Methods and Perturbation Theory},
Year = {1999}}
@article{BenPal-JCP-80,
Author = {M. B\'enard and J. Paldus},
Journal = {J. Chem. Phys.},
Pages = {6546},
Volume = {72},
Year = {1980}}
@article{BerGriHie-PRA-06,
Author = {R. A. Bertlmann and W. Grimus and B. C. Hiesmayr},
Journal = {Phys. Rev. A},
Pages = {054101},
Volume = {73},
Year = {2006}}
@article{BerLinOlsFul-MP-99,
Author = {A. Bernhardsson and R. Lindh and J. Olsen and M. F\"ulscher},
Journal = {Mol. Phys.},
Pages = {617},
Volume = {{96}},
Year = {1999}}
@article{BerShaKry-JCP-12,
Author = {Y. A. Bernard and Y. Shao and A. I. Krylov},
Journal = {J. Chem. Phys.},
Pages = {204103},
Title = {General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks},
Volume = {136},
Year = {2012}}
@article{Bes-JCP-06,
Author = {Nicholas A. Besley},
Journal = {J. Chem. Phys.},
Pages = {074104},
Volume = {125},
Year = {2006}}
@book{BetSal-BOOK-57,
Address = {Berlin},
Author = {H. A. Bethe and E. E. Salpeter},
Publisher = {Springer},
Title = {Quantum Mechanics of one- and two-electron atoms},
Year = {1957}}
@article{BisLuh-PRB-82,
Author = {R. F. Bishop and K. H. L\"{u}hrmann},
Journal = {Phys. Rev. B},
Pages = {5523},
Volume = {{26}},
Year = {1982}}
@article{Bis-TCA-91,
Author = {R.F. Bishop},
Journal = {Theoret. Chim. Acta},
Pages = {95},
Volume = {{80}},
Year = {1991}}
@article{BlaAtt-APL-11,
Author = {X. Blase and C. Attaccalite},
Journal = {Appl. Phys. Lett.},
Pages = {171909},
Volume = {99},
Year = {2011}}
@article{BlaYouRoo-JACS-37,
Author = {F. E. Blacet and W. G. Young and J. G. Roof},
Journal = {J. Am. Chem. Soc.},
Pages = {608},
Volume = {59},
Year = {1937}}
@article{BleHesGor-JCP-13,
Author = {P. Bleiziffer and A. He{\ss}elmann and A. G\"orling},
Journal = {J. Chem. Phys.},
Pages = {084113},
Volume = {139},
Year = {2013}}
@article{BloGraBau-JACS-84,
Author = {C. E. Blom and G. Grassi and A. Bauder},
Journal = {J. Am. Chem. Soc.},
Pages = {7427},
Volume = {106},
Year = {1984}}
@incollection{BobGod-INC-77,
Address = {New York},
Author = {{F. W. Bobrowicz and W. A. Goddard III}},
Booktitle = {Methods of Electronic Structure Theory, Modern Theoretical Chemistry},
Editor = {{H. F. Schaeffer III}},
Pages = {79},
Publisher = {Plenum},
Volume = {3},
Year = {1977}}
@article{BoeHan-JCP-02,
Author = {A. Daniel Boese and Nicholas C. Handy},
Journal = {J. Chem. Phys.},
Number = {22},
Pages = {9559},
Volume = {116},
Year = {2002}}
@article{BoeMar-JCP-04,
Author = {A. Daniel Boese and Jan M. L. Martin},
Journal = {J. Chem. Phys.},
Number = {8},
Pages = {3405},
Volume = {121},
Year = {2004}}
@article{BohPin-PR-51,
Author = {D. Bohm and D. Pines},
Journal = {Phys. Rev.},
Pages = {625},
Volume = {82},
Year = {1951}}
@article{BohPin-PR-53,
Author = {D. Bohm and D. Pines},
Journal = {Phys. Rev.},
Pages = {609},
Title = {A Collective Description of Electron Interactions: III. Coulomb Interactions in a Degenerate Electron Gas},
Volume = {{92}},
Year = {1953}}
@article{Bon-CPL-84,
Author = {V. E. Bondybey},
Journal = {Chem. Phys. Lett.},
Pages = {436},
Volume = {109},
Year = {1984}}
@article{BonEng-JCP-84,
Author = {V. E. Bondybey and J. H. English},
Journal = {J. Chem. Phys.},
Pages = {568},
Volume = {80},
Year = {1984}}
@article{BooCleThoAla-JCP-11,
Author = {G. H. Booth and D. Cleland and A. J. W. Thom and A. Alavi},
Date-Modified = {2019-05-13 20:21:52 +0200},
Journal = {J. Chem. Phys.},
Pages = {084104},
Title = {Breaking The Carbon Dimer: The Challenges Of Multiple Bond Dissociation With Full Configuration Interaction Quantum Monte Carlo Methods},
Volume = {135},
Year = {2011}}
@article{BooGruKreAla-Nat-13,
Author = {G. H. Booth and A. Gr\"uneis and G. Kresse and A. Alavi},
Journal = {Nature},
Pages = {365},
Title = {Towards an exact description of electronic wavefunctions in real solids},
Volume = {493},
Year = {2013}}
@article{BooThoAla-JCP-09,
Author = {G. H. Booth and A. J. W. Thom and A. Alavi},
Date-Modified = {2019-05-13 20:21:59 +0200},
Journal = {J. Chem. Phys.},
Number = {{5}},
Title = {{Fermion Monte Carlo Without Fixed Nodes: A Game Of Life, Death, And Annihilation In Slater Determinant Space}},
Volume = {{131}},
Year = {{2009}}}
@article{BorJorNicNac-TCA-98,
Author = {P. Borowski and K. D. Jordan and J. Nichols and P. Nachtigall},
Journal = {Theor. Chem. Acc.},
Pages = {135},
Volume = {99},
Year = {1998}}
@article{BouBenMayCaf-JCP-09,
Author = {T. Bouab\c{c}a and N. Ben Amor and D. Maynau and M. Caffarel},
Journal = {J. Chem. Phys.},
Pages = {114107},
Volume = {130},
Year = {2009}}
@article{BouBraCaf-JCP-10,
Author = {T. Bouab\c{c}a and B. Bra\"ida and M. Caffarel},
Journal = {J. Chem. Phys.},
Pages = {044111},
Title = {Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo},
Volume = {133},
Year = {2010}}
@article{BouChiLegDucBlaJac-JCTC-14,
Author = {{P. Boulanger, S. Chibani, B. Le Guennic, I. Duchemin, X. Blase, and D. Jacquemin}},
Journal = {J. Chem. Theory Comput.},
Pages = {4548},
Volume = {10},
Year = {2014}}
@article{BouJacDucBla-JCTC-14,
Author = {P. Boulanger and D. Jacquemin and I. Duchemin and X. Blase},
Journal = {J. Chem. Theory Comput.},
Pages = {1212},
Volume = {10},
Year = {2014}}
@article{BowSugAld-PRB-94,
Author = {C. Bowen and G. Sugiyama and B. J. Alder},
Journal = {Phys. Rev. B},
Pages = {14838},
Volume = {{50}},
Year = {1996}}
@article{BoyCou-JPB-73,
Author = {R. J. Boyd and C. A. Coulson},
Journal = {J. Phys. B},
Pages = {782},
Volume = {6},
Year = {1973}}
@article{BoySarUga-JPB-88,
Author = {R. J. Boyd and C. Sarasola and J. M. Ugalde},
Journal = {J. Phys. B},
Pages = {2555},
Volume = {21},
Year = {1988}}
@article{BraHib-02,
Author = {B. Braida and L. Thogersen and W. Wu and P. C. Hiberty},
Journal = {J. Am. Chem. Soc.},
Pages = {11781},
Volume = {124},
Year = {2002}}
@article{BraHib-04,
Author = {B. Braida and P. C. Hiberty},
Journal = {J. Am. Chem. Soc.},
Pages = {14890},
Volume = {126},
Year = {2004}}
@article{BraHib-08,
Author = {B. Braida and P. C. Hiberty},
Journal = {J. Phys. Chem. A},
Pages = {13045},
Volume = {112},
Year = {2008}}
@article{BraTouCafUmr-JCP-11,
Author = {B. Bra\"ida and J. Toulouse and M. Caffarel and C. J. Umrigar},
Journal = {J. Chem. Phys.},
Pages = {084108},
Title = {Quantum Monte Carlo with Jastrow-valence-bond wave functions},
Volume = {134},
Year = {2011}}
@misc{BraTouCafUmr-JJJ-XX-note2,
Note = {In our BOVB wave functions, we use different sets of orbital coefficients, but a single set of basis exponents shared by all orbital sets.}}
@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.}}
@article{BreAda-JCP-11,
Author = {E. Br\'emond and C. Adamo},
Journal = {J. Chem. Phys.},
Pages = {024106},
Volume = {135},
Year = {2011}}
@article{BreBou-PRB-96,
Author = {J. L. Bretonnet and M. Boulahbak},
Journal = {Phys. Rev. B},
Pages = {6859},
Volume = {{53}},
Year = {1996}}
@incollection{BreCepRey-INC-01,
Author = {D. Bressanini and D. M. Ceperley and P. Reynolds},
Booktitle = {Recent Advances in Quantum Monte Carlo Methods, II},
Editor = {S. Rothstein},
Publisher = {World Scientific},
Title = {What do we know about wave function nodes?},
Year = {2001}}
@article{BreMelMor-PRA-98,
Author = {D. Bressanini and M. Mella and G. Morosi},
Journal = {Phys. Rev. A},
Pages = {1678},
Volume = {57},
Year = {1998}}
@article{BreMorTar-JCP-05,
Author = {D. Bressanini and G. Morosi and S. Tarasco},
Journal = {J. Chem. Phys.},
Pages = {204109},
Volume = {123},
Year = {2005}}
@article{BroDevLem-PRB-80,
Author = {F. Brosens and J. T. Devreese and L. F. Lemmens},
Journal = {Phys. Rev. B},
Pages = {1363},
Volume = {{21}},
Year = {1980}}
@article{BroPanSto-PRL-09,
Author = {Christian Brouder and Gianluca Panati and Gabriel Stoltz},
Journal = {Phys. Rev. Lett.},
Pages = {230401},
Volume = {103},
Year = {2009}}
@article{BroTraLopNee-JCP-07,
Author = {M. D. Brown and J. R. Trail and P. L\'opez R\'ios and R. J. Needs},
Journal = {J. Chem. Phys.},
Pages = {224110},
Title = {Energies of the first row atoms from quantum Monte Carlo},
Volume = {126},
Year = {2007}}
@article{BroYinLor-SR-13,
Author = {V. Brosco and Z.-J. Ying and J. Lorenzana},
Journal = {Sci. Rep.},
Pages = {2172},
Volume = {3},
Year = {2013}}
@article{BruHamNea-JCP-15,
Author = {F. Bruneval and S. M. Hamed and J. B. Neaton},
Journal = {J. Chem. Phys.},
Pages = {244101},
Volume = {142},
Year = {2015}}
@article{BruProKroBre-JCP-17,
Author = {Iulia Emilia Brumboiu and Georgia Prokopiou and Leeor Kronik and Barbara Brena},
Journal = {J. Chem. Phys.},
Pages = {044301},
Volume = {147},
Year = {2017}}
@phdthesis{Bru-THESIS-05,
Author = {F. Bruneval},
School = {Ecole Polytechnique},
Year = {2005}}
@article{BuiBae-MP-02,
Author = {M. A. Buijse and E. J. Baerends},
Journal = {Mol. Phys.},
Pages = {401},
Volume = {100},
Year = {2002}}
@article{BurCruLam-JCP-98,
Author = {K. Burke and F. G. Cruz and K.-C. Lam},
Journal = {J. Chem. Phys},
Pages = {8161},
Volume = {109},
Year = {1998}}
@article{BurErnPer-CPL-97,
Author = {K. Burke and M. Ernzerhof and J. P. Perdew},
Journal = {Chem. Phys. Lett.},
Pages = {115},
Volume = {265},
Year = {1997}}
@article{BurFilDol-JCP-07,
Author = {M. Burkatzki and C. Filippi and M. Dolg},
Journal = {J. Chem. Phys.},
Pages = {234105},
Volume = {126},
Year = {2007}}
@article{Bur-JCP-12,
Author = {K. Burke},
Journal = {J. Chem. Phys.},
Pages = {150901},
Title = {{Perspective on density functional theory}},
Volume = {136},
Year = {2012}}
@article{BurPerErn-JCP-98,
Author = {K. Burke and J. P. Perdew and M. Ernzerhof},
Journal = {J. Chem. Phys},
Pages = {3760},
Volume = {109},
Year = {1998}}
@article{BurPer-IJQC-95,
Author = {K. Burke and J. P. Perdew},
Journal = {Int. J. Quantum. Chem.},
Pages = {199},
Volume = {{56}},
Year = {1995}}
@article{BurPerLan-PRL-94,
Author = {K. Burke and J. P. Perdew and D. C. Langreth},
Journal = {Phys. Rev. Lett.},
Pages = {1283},
Volume = {73},
Year = {1994}}
@article{BurPerLev-PRA-96,
Author = {K. Burke and J. P. Perdew and M. Levy},
Journal = {Phys. Rev. A},
Pages = {R2915},
Volume = {53},
Year = {1996}}
@inbook{BurPerWan-INC-98,
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},
Pub-Num = {34},
Publisher = {Plenum},
Title = {Derivation of a generalized gradient approximation: The PW91 density functional},
Url = {http://link.springer.com/chapter/10.1007%2F978-1-4899-0316-7_7},
Year = {1997},
Bdsk-Url-1 = {http://link.springer.com/chapter/10.1007%2F978-1-4899-0316-7_7}}
@article{BygAllMan-JCP-12,
Author = {P. J. Bygrave and N. L. Allan and F. R. Manby},
Journal = {J. Chem. Phys.},
Pages = {164102},
Volume = {137},
Year = {2012}}
@article{BylKle-PRB-90,
Author = {D. M. Bylander and L. Kleinman},
Journal = {Phys. Rev. B},
Pages = {7868},
Volume = {41},
Year = {1990}}
@article{ByrCotMon-JCP-11,
Author = {{J. N. Byrd, R. C\^ot\'e, and J. A. Montgomery, Jr}},
Journal = {J. Chem. Phys.},
Pages = {244307},
Volume = {135},
Year = {2011}}
@article{BytRue-JCP-05,
Author = {L. Bytautas and K. Ruedenberg},
Journal = {J. Chem. Phys.},
Pages = {154110},
Volume = {122},
Year = {2005}}
@misc{BytRue-JCP-05-note,
Note = {Note that this estimate of the exact well depth differs from the one used in Ref.~\onlinecite{UmrTouFilSorHeg-JJJ-XX} where we used instead the scalar-relativistic, valence-corrected estimate of Ref.~\onlinecite{BytRue-JCP-05} since calculations were performed with a relativistic pseudopotential.}}
@article{CadWah-ADNDT-74,
Author = {P. E. Cade and A. C. Wahl},
Journal = {At. Data Nucl. Data Tables},
Pages = {340},
Volume = {13},
Year = {1974}}
@article{Caf-ActNum-98,
Author = {R. E. Caflisch},
Journal = {Acta Numerica},
Pages = {1},
Title = {{Monte Carlo and quasi-Monte Carlo methods}},
Volume = {1998},
Year = {1998}}
@article{CafCla-JCP-88,
Author = {M. Caffarel and P. Claverie},
Doi = {10.1063/1.454228},
Journal = {J. Chem. Phys.},
Keywords = {QUANTUM STATISTICAL MECHANICS; MONTE CARLO METHOD; FERMIONS; FEYNMAN PATH INTEGRAL; SCHROEDINGER EQUATION},
Number = {2},
Pages = {1100-1109},
Publisher = {AIP},
Title = {{Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman--Kac formula. II. Applications to simple systems}},
Volume = {88},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1063/1.454228}}
@article{CaiRei-JCP-00,
Author = {Z.-L. Cai and J. R. Reimers},
Journal = {J. Chem. Phys.},
Pages = {527},
Volume = {112},
Year = {2000}}
@article{CaiZanKitKocKreScr-PRA-05,
Author = {J. Caillat and J. Zanghellini and M. Kitzler and O. Koch and W. Kreuzer and A. Scrinzi},
Journal = {Phys. Rev. A},
Pages = {012712},
Volume = {71},
Year = {2005}}
@article{CalSor-PRB-98,
Author = {{M. Calandra Buonaura and S. Sorella}},
Journal = {Phys. Rev. B},
Pages = {11446},
Title = {{Numerical study of the two-dimensional Heisenberg model using a Green function Monte Carlo technique with a fixed number of walkers}},
Volume = {57},
Year = {1998}}
@article{CanBoyTha-JCP-93,
Author = {N. M. Cann and R. J. Boyd and A. J. Thakkar},
Journal = {J. Chem. Phys.},
Pages = {7132},
Volume = {98},
Year = {1993}}
@article{CanMou-NL-14,
Author = {Eric Canc\`es and Nahia Mourad},
Journal = {Nonlinearity},
Number = {9},
Pages = {1999},
Title = {A mathematical perspective on density functional perturbation theory},
Volume = {27},
Year = {2014}}
@article{CanPer-JCP-08,
Author = {E. Canc\`es and K. Pernal},
Journal = {J. Chem. Phys.},
Pages = {134108},
Title = {{Projected gradient algorithms for Hartree-Fock and density matrix functional theory calculations}},
Volume = {128},
Year = {2008}}
@article{CapNalPar-JCP-82,
Author = {Joseph F. Capitani and Roman F. Nalewajski and Robert G. Parr},
Journal = {The Journal of Chemical Physics},
Keywords = {MOLECULES; MOLECULAR STRAUCTURE; FUNCTIONALS; BORN–OPPENHEIMER APPROXIMATION; GROUND STATES; HAMILTONIANS; ELECTRON DENSITY; NUCLEI; ELECTRIC FIELDS; EXCITED STATES; BOUND STATE; USES},
Number = {1},
Pages = {568-573},
Publisher = {AIP},
Title = {Non-Born--Oppenheimer density functional theory of molecular systems},
Url = {http://link.aip.org/link/?JCP/76/568/1},
Volume = {76},
Year = {1982},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/76/568/1}}
@article{CarGod-JCP-88,
Author = {{E. A. Carter and W. A. Goddard III}},
Journal = {J. Chem. Phys.},
Pages = {3132},
Volume = {88},
Year = {1988}}
@article{CarSilMet-JCP-79,
Author = {D. P. Carroll and H. J. Silverstone and R. M. Metzger},
Journal = {J. Chem. Phys.},
Pages = {4142},
Volume = {71},
Year = {1979}}
@article{CarTruGag-JCTC-15,
Author = {R. K. Carlson and D. G. Truhlar and L. Gagliardi},
Journal = {J. Chem. Theory Comput.},
Pages = {4077},
Volume = {11},
Year = {2015}}
@article{CarTruGag-JPCA-17,
Author = {R. K. Carlson and D. G. Truhlar and L. Gagliardi},
Journal = {J. Phys. Chem. A},
Pages = {5540},
Volume = {121},
Year = {2017}}
@article{CasAttSor-JCP-04,
Author = {Michele Casula and Claudio Attaccalite and Sandro Sorella},
Journal = {J. Chem. Phys.},
Pages = {7110},
Title = {Correlated geminal wave function for molecules: An efficient resonating valence bond approach},
Volume = {121},
Year = {2004}}
@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.},
Pages = {7062},
Volume = {113},
Year = {2000}}
@article{CasHui-ARPC-12,
Author = {M. E. Casida and M. Huix-Rotllant},
Journal = {Annu. Rev. Phys. Chem.},
Pages = {287},
Title = {Progress in Time-Dependent Density-Functional Theory},
Volume = {63},
Year = {2012}}
@incollection{CasHui-TCC-15,
Author = {M. E. Casida and M. Huix-Rotllant},
Booktitle = {Density-Functional Methods for Excited States},
Doi = {10.1007/128_2015_632},
Editor = {N. Ferr\'e and M. Filatov and M. Huix-Rotllant},
Publisher = {Springer},
Series = {Topics in Current Chemistry},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1007/128_2015_632}}
@incollection{Cas-INC-95,
Address = {Singapore},
Author = {M. E. Casida},
Booktitle = {Recent Advances in Density Functional Methods, Part I},
Editor = {D. P. Chong},
Pages = {155},
Publisher = {World Scientific},
Year = {1995}}
@article{CasJamCasSal-JCP-98,
Author = {M. E. Casida and C. Jamorski and K. C. Casida and D. R. Salahub},
Journal = {J. Chem. Phys.},
Pages = {4439},
Volume = {108},
Year = {1998}}
@article{Cas-JCP-05,
Author = {M. E. Casida},
Journal = {J. Chem. Phys.},
Pages = {054111},
Volume = {122},
Year = {2005}}
@article{Cas-JCP-18,
Author = {D. Casanova},
Journal = {J. Chem. Phys.},
Pages = {124118},
Volume = {148},
Year = {2018}}
@article{Cas-JMS-09,
Author = {M. E. Casida},
Journal = {J. Mol. Struct.: THEOCHEM},
Pages = {3},
Volume = {914},
Year = {2009}}
@article{CasMelRap-JCP-03,
Author = {M. Casalegno and M. Mella and A. M. Rappe},
Journal = {J. Chem. Phys.},
Pages = {7193},
Volume = {118},
Year = {2003}}
@article{CasPol-PR-48,
Author = {H. B. G. Casimir and D. Polder},
Journal = {Phys. Rev.},
Pages = {360},
Volume = {73},
Year = {1948}}
@article{Cas-PRA-95,
Author = {M. E. Casida},
Journal = {Phys. Rev. A},
Pages = {2005},
Volume = {51},
Year = {1995}}
@article{Cas-PRB-99,
Author = {M. E. Casida},
Journal = {Phys. Rev. B},
Pages = {4694},
Volume = {59},
Year = {1999}}
@article{CasSal-JCP-00,
Author = {M. E. Casida and D. R. Salahub},
Journal = {J. Chem. Phys.},
Pages = {8918},
Volume = {113},
Year = {2000}}
@article{CasSor-JCP-03,
Author = {M. Casula and S. Sorella},
Journal = {J. Chem. Phys.},
Pages = {6500},
Volume = {119},
Year = {2003}}
@article{CatPicSamVan-PRB-96,
Author = {{F. Catara, G. Piccitto, M. Sambataro, and N. Van Giai}},
Journal = {Phys. Rev. B},
Pages = {17536},
Volume = {54},
Year = {1996}}
@article{CemSonMoGao-JCTC-09,
Author = {A. Cembram and L. Song and Y. Mo and J. Gao},
Journal = {J. Chem. Theory Comput.},
Pages = {2702},
Volume = {5},
Year = {2009}}
@article{CepAld-PRL-80,
Author = {D. M. Ceperley and B. J. Alder},
Journal = {Phys. Rev. Lett.},
Pages = {566},
Volume = {45},
Year = {1980}}
@article{CepBer-JCP-88,
Author = {D. M. Ceperley and B. Bernu},
Journal = {J. Chem. Phys.},
Pages = {6316},
Volume = {89},
Year = {1988}}
@article{CepCheKal-PRB-77,
Author = {D. Ceperley and G. V. Chester and M. H. Kalos},
Journal = {Phys. Rev. B},
Pages = {3081},
Title = {{Monte Carlo simulation of a many-fermion study}},
Volume = {{16}},
Year = {1977}}
@article{Cep-JSP-86,
Author = {D. M. Ceperley},
Journal = {J. Stat. Phys.},
Pages = {815},
Volume = {43},
Year = {1986}}
@article{Cep-JSP-91,
Author = {D. M. Ceperley},
Journal = {J. Stat. Phys.},
Pages = {1237},
Title = {{Fermion nodes}},
Volume = {63},
Year = {1991}}
@incollection{CepKal-INC-79,
Address = {Berlin},
Author = {D. M. Ceperley and M. H. Kalos},
Booktitle = {Monte Carlo Methods in Statistical Physics},
Editor = {K. Binder},
Pages = {145-194},
Publisher = {Springer},
Title = {Quantum Many-Body Problem},
Year = {1979}}
@article{CerHob-PCCP-05,
Author = {J. {\v C}ern{\'y} and P. Hobza},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {1624},
Volume = {7},
Year = {2005}}
@article{ChaCio-JCP-94,
Author = {M. Challacombe and J. Cioslowski},
Journal = {J. Chem. Phys.},
Pages = {464},
Volume = {100},
Year = {1994}}
@article{ChaGor-JCP-09,
Author = {jeng-Da Chai and Martin Head-Gordon},
Journal = {J. Chem. Phys.},
Pages = {174105},
Title = {Long-range corrected double-hybrid density functinals},
Volume = {131},
Year = {2009}}
@article{ChaGre-JCP-72,
Author = {T. C. Chang and F. Grein},
Journal = {J. Chem. Phys.},
Pages = {5270},
Volume = {57},
Year = {1972}}
@article{ChaGwaDavParFro-PRA-93,
Author = {S. J. Chakravorty and S. R. Gwaltney and E. R. Davidson and F. A. Parpia and C. Froese Fischer},
Journal = {Phys. Rev. A},
Pages = {3649},
Title = {Ground-state correlation energies for atomic ions with 3 to 18 electrons},
Volume = {{47}},
Year = {1993}}
@article{ChaHan-PRA-99,
Author = {G. Kin-Lic Chan and N. C. Handy},
Journal = {Phys. Rev. A},
Pages = {3075},
Title = {Optimized Lieb-Oxford bound for the exchange-correlation energy},
Volume = {{59}},
Year = {1999}}
@article{ChaHea-JCP-08,
Author = {J.-D. Chai and M. Head-Gordon},
Journal = {J. Chem. Phys.},
Pages = {084106},
Volume = {128},
Year = {2008}}
@article{ChaHea-JCP-09,
Author = {J. Chai and M. Head-Gordon},
Journal = {J. Chem. Phys.},
Pages = {174105},
Volume = {131},
Year = {2009}}
@article{ChaJacAdaStoLei-JCP-10,
Author = {Sylvain Chabbal and Denis Jacquemin and Carlo Adamo and Hermann Stoll and Thierry Leininger},
Journal = {J. Chem. Phys.},
Pages = {151104},
Volume = {133},
Year = {2010}}
@article{Cha-JCP-12,
Author = {J.-D. Chai},
Journal = {J. Chem. Phys.},
Pages = {154104},
Title = {Density functional theory with fractional orbital occupations},
Volume = {136},
Year = {2012}}
@article{Cha-JCP-99,
Author = {G. K.-L. Chan},
Journal = {J. Chem. Phys.},
Pages = {4710},
Volume = {110},
Year = {1999}}
@article{ChaMao-CPL-12,
Author = {Jeng-Da Chai and Shan-Ping Mao},
Journal = {Chem. Phys. Lett.},
Pages = {121},
Volume = {538},
Year = {2012}}
@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}}}
@article{ChaStoWerLei-MP-10,
Author = {Sylvain Chabbal and Hermann Stoll and Hans-Joachim Werner and Thierry Leininger},
Journal = {Mol. Phys.},
Pages = {3373},
Volume = {108},
Year = {2010}}
@article{CheMusAngRei-CPL-12,
Author = {E. Chermak and B. Mussard and J. G. \'Angy\'an and P. Reinhardt},
Journal = {Chem. Phys. Lett.},
Pages = {162},
Volume = {550},
Year = {2012}}
@article{ChenWu-JPCA-09,
Author = {Z. Chen and J. Song and S. Shaik and P. C. Hiberty and W. Wu},
Journal = {J. Phys. Chem. A},
Pages = {11560},
Volume = {113},
Year = {2009}}
@article{ChuChe-JCC-11,
Author = {Y.-Y. Chuang and S.-M. Chen},
Journal = {J. Comput. Chem.},
Pages = {1671},
Volume = {32},
Year = {2011}}
@article{ChuDal-JCP-04,
Author = {X. Chu and A. Dalgarno},
Journal = {J. Chem. Phys.},
Pages = {4083},
Volume = {121},
Year = {2004}}
@article{CioLiu-JCP-96a,
Author = {J. Cioslowski and G. Liu},
Journal = {J. Chem. Phys.},
Pages = {4151},
Volume = {105},
Year = {1996}}
@article{CioLiu-JCP-96b,
Author = {J. Cioslowski and G. Liu},
Journal = {J. Chem. Phys.},
Pages = {8187},
Volume = {105},
Year = {1996}}
@article{CioLiu-JCP-98,
Author = {J. Cioslowski and G. Liu},
Journal = {J. Chem. Phys.},
Pages = {8225},
Volume = {109},
Year = {1998}}
@article{CioLiu-JCP-99,
Author = {J. Cioslowski and G. Liu},
Journal = {J. Chem. Phys.},
Pages = {1882},
Volume = {110},
Year = {1999}}
@article{CioSteTanUmr-JCP-95,
Author = {Jerzy Cioslowski and Boris B. Stefanov and Agnes Tan and C. J. Umrigar},
Journal = {J. Chem. Phys.},
Pages = {6093},
Volume = {103},
Year = {1995}}
@article{CizPal-JCP-67,
Author = {J. {\v C}i{\v z}ek and J. Paldus},
Journal = {J. Chem. Phys.},
Pages = {3976},
Volume = {47},
Year = {1967}}
@article{CizPal-JCP-70,
Author = {J. {\v C}i{\v z}ek and J. Paldus},
Journal = {J. Chem. Phys.},
Pages = {821},
Volume = {53},
Year = {1970}}
@article{CizPal-PRA-71,
Author = {J. {\v C}i{\v z}ek and J. Paldus},
Journal = {Phys. Rev. A},
Pages = {525},
Volume = {3},
Year = {1971}}
@incollection{Cla-INC-79,
Address = {Oxford},
Author = {J.W. Clark},
Booktitle = {Progress in Nuclear and Particle Physics Vol. 2},
Editor = {D. H. Wilkinson},
Pages = {89},
Publisher = {Pergamon},
Title = {Variational Theory of Nuclear Matter},
Year = {1979}}
@article{ClaMorMcmKimScu-JCP-11,
Author = {B. K. Clark and M. A. Morales and J. McMinis and J. Kim and G. E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {244105},
Title = {{Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm}},
Volume = {135},
Year = {2011}}
@article{CleRoe-ADNDT-74,
Author = {E. Clementi and C. Roetti},
Journal = {At. Data Nucl. Data Tables},
Pages = {177},
Volume = {14},
Year = {1974}}
@article{CleVei-JCP-66,
Author = {E. Clementi and A. Veillard},
Journal = {J. Chem. Phys.},
Pages = {3050},
Volume = {{44}},
Year = {1966}}
@article{CocAssLupTou-JCP-17,
Author = {E. Coccia and R. Assaraf and E. Luppi and J. Toulouse},
Doi = {10.1063/1.4991563},
Journal = {J. Chem. Phys.},
Pages = {014106},
Title = {Ab initio lifetime correction to scattering states for time-dependent electronic-structure calculations with incomplete basis sets},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4991563}}
@article{CocCheBarSorGui-JCTC-12,
Author = {E. Coccia and O. Chernomor and M. Barborini and S. Sorella and L. Guidoni},
Journal = {J. Chem. Theory Comput.},
Pages = {1952},
Title = {Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne},
Volume = {8},
Year = {2012}}
@article{CocDra-PRB-15,
Author = {C. Cocchi and C. Draxl},
Journal = {Phys. Rev. B},
Pages = {205126},
Volume = {92},
Year = {2015}}
@article{CocMusLabCaiTaiTouLup-IJQC-16,
Author = {E. Coccia and B. Mussard and M. Labeye and J. Caillat and R. Ta\"{\i}eb and J. Toulouse and E. Luppi},
Doi = {10.1002/qua.25146},
Journal = {Int. J. Quantum Chem.},
Pages = {1120-1131},
Title = {Gaussian continuum basis functions for calculating high-harmonic generation spectra},
Volume = {116},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.25146}}
@article{CohMorYan-CR-12,
Author = {A. J. Cohen and P. Mori-S\'anchez and W. Yang},
Journal = {Chem. Rev.},
Pages = {289},
Title = {Challenges for Density Functional Theory},
Volume = {112},
Year = {2012}}
@article{CohMorYan-JCP-07b,
Author = {Aron J. Cohen and Paula Mori-S\'anchez and Weitao Yang},
Journal = {J. Chem. Phys.},
Pages = {034101},
Volume = {127},
Year = {2007}}
@article{CohMorYan-JCP-07,
Author = {Aron J. Cohen and Paula Mori-S\'anchez and Weitao Yang},
Journal = {J. Chem. Phys.},
Pages = {191109},
Volume = {126},
Year = {2007}}
@article{CohMorYan-JCP-08,
Author = {Aron J. Cohen and Paula Mori-S\'anchez and Weitao Yang},
Journal = {J. Chem. Phys.},
Pages = {121104},
Volume = {129},
Year = {2008}}
@article{CohMorYan-JCTC-09,
Author = {A. J. Cohen and P. Mori-S\'anchez and W. Yang},
Journal = {J. Chem. Theory Comput.},
Pages = {786},
Volume = {5},
Year = {2009}}
@article{CohMorYan-PRB-08,
Author = {Aron J. Cohen and Paula Mori-S\'anchez and Weitao Yang},
Journal = {Phys. Rev. B},
Pages = {115123},
Volume = {77},
Year = {2008}}
@article{CohMorYan-SCI-08,
Author = {A. J. Cohen and P. Mori-S\'anchez and W. Yang},
Journal = {Science},
Pages = {792},
Volume = {321},
Year = {2008}}
@misc{Col-ARX-06,
Author = {F. Colonna},
Note = {\url{http://arxiv.org/abs/cs/0601035v1}}}
@article{Col-IJQC-67,
Author = {A. J. Coleman},
Journal = {Int. J. Quantum. Chem.},
Pages = {457},
Volume = {1},
Year = {1967}}
@article{ColJolPoiAngJan-CPC-94,
Author = {F. Colonna and L.-H. Jolly and R. A. Poirier and J. G. \'Angy\'an and G. Jansen},
Journal = {Comp. Phys. Comm.},
Pages = {293},
Volume = {81},
Year = {1994}}
@article{ColMaySav-JJJ-XX,
Author = {F. Colonna and D. Maynau and A. Savin},
Journal = {???},
Volume = {{}}}
@article{ColMaySav-PRA-03,
Author = {F. Colonna and D. Maynau and A. Savin},
Journal = {Phys. Rev. A},
Number = {1},
Pages = {012505},
Publisher = {APS},
Title = {Correlation energy per particle from the coupling-constant integration},
Volume = {68},
Year = {2003}}
@article{ColSal-JCP-83,
Author = {Renato Colle and Oriano Salvetti},
Journal = {J. Chem. Phys.},
Pages = {1404},
Title = {A general method for approximating the electronic correlation energy in molecules and solids},
Volume = {79},
Year = {1983}}
@article{ColSal-JCP-90,
Author = {Renato Colle and Oriano Salvetti},
Journal = {J. Chem. Phys.},
Page = {534},
Volume = {93},
Year = {1990}}
@article{ColSal-TCA-75,
Author = {R. Colle and O. Salvetti},
Journal = {Theor. Chim. Acta},
Pages = {329},
Volume = {37},
Year = {1975}}
@article{ColSal-TCA-79,
Author = {R. Colle and O. Salvetti},
Journal = {Theor. Chim. Acta},
Pages = {55},
Volume = {53},
Year = {1979}}
@article{ColSav-JCP-99,
Author = {F. Colonna and A. Savin},
Journal = {J. Chem. Phys.},
Pages = {2828},
Title = {Correlation energies for some two- and four-electron systems along thhe adiabatic connection in density functional theory},
Volume = {{110}},
Year = {1999}}
@book{ColYuk-BOOK-00,
Address = {New York},
Author = {A. J. Coleman and V. I. Yukalov},
Publisher = {Springer-Verlag},
Title = {Reduced Density Matrices: Coulson's Challenge},
Year = {2000}}
@article{Con-JCP-64,
Author = {H. Conroy},
Journal = {J. Chem. Phys.},
Pages = {1331},
Title = {{Molecular Schr\"odinger equation. II. Monte Carlo evaluation of integrals}},
Volume = {{41}},
Year = {1964}}
@article{CooGerRai-CR-91,
Author = {D. L. Cooper and J. Gerratt and M. Raimondi},
Journal = {Chem. Rev.},
Pages = {929},
Volume = {91},
Year = {1991}}
@book{Coo-INC-02,
Editor = {D. L. Cooper},
Publisher = {Elsevier},
Title = {Valence Bond Theory},
Year = {2002}}
@article{CooPou-TCA-77,
Author = {I. L. Cooper and C. N. M. Pounder},
Journal = {Theoret. Chim. Acta},
Pages = {51},
Volume = {47},
Year = {1978}}
@article{CorDelOniPal-PRB-98,
Author = {Massimiliano Corradini and Rodolfo Del Sole and Giovanni Onida and and Maurizia Palummo},
Journal = {Phys. Rev. B},
Pages = {14569},
Volume = {{57}},
Year = {1998}}
@article{CorFraTeaFro-MP-13,
Author = {Y. Cornaton and O. Franck and A. M. Teale and E. Fromager},
Journal = {Mol. Phys.},
Pages = {1275},
Title = {Analysis of double-hybrid density functionals along the adiabatic connection},
Volume = {111},
Year = {2013}}
@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.},
Pages = {1199},
Volume = {114},
Year = {2014}}
@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.},
Pages = {164111},
Volume = {127},
Year = {2007}}
@article{CorStoJenFro-PRA-13,
Author = {Y. Cornaton and A. Stoyanova and H. J. Aa. Jensen and E. Fromager},
Journal = {Phys. Rev. A},
Pages = {022516},
Volume = {88},
Year = {2013}}
@article{CouNei-PPSL-61,
Author = {C. A. Coulson and A. H. Neilson},
Journal = {Proc. Phys. Soc. London},
Pages = {831},
Volume = {78},
Year = {1961}}
@article{Cre-MP-01,
Author = {D. Cremer},
Journal = {Mol. Phys.},
Pages = {1899},
Title = {Density functional theory: coverage of dynamic and non-dynamic electron correlation effects},
Volume = {99},
Year = {2001}}
@article{Cre-WIRES-11,
Author = {D. Cremer},
Journal = {WIREs Comput. Mol. Sci.},
Note = {doi: 10.1002/wcms.58},
Pages = {509},
Title = {M{\o}ller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms},
Volume = {1},
Year = {2011}}
@article{CruLamBur-JPCA-98,
Author = {Federico G. Cruz and Kin-Chung Lam and Kieron Burke},
Journal = {J. Phys. Chem. A},
Pages = {4911},
Volume = {102},
Year = {1998}}
@misc{Crystalweb-PROG-XX,
Note = {\url{http://www.crystal.unito.it}},
Title = {CRYSTAL, a general-purpose program for the study of crystalline solids}}
@incollection{CsaTayYar-INC-71,
Author = {GY. Csanak and H.S. Taylor and Robert Yaris},
Doi = {10.1016/S0065-2199(08)60363-2},
Editor = {D.R. Bates and Immanuel Esterman},
Issn = {0065-2199},
Pages = {287},
Publisher = {Academic Press},
Series = {Adv. At. Mol. Phys.},
Title = {Green's Function Technique in Atomic and Molecular Physics},
Volume = {7},
Year = {1971},
Bdsk-Url-1 = {https://doi.org/10.1016/S0065-2199(08)60363-2}}
@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.},
Pages = {154107},
Volume = {139},
Year = {2013}}
@article{CuiYan-MP-10,
Author = {G. Cui and W. Yang},
Journal = {Mol. Phys.},
Pages = {2745},
Volume = {108},
Year = {2010}}
@article{CurRagRedPop-JCP-97,
Author = {L. A. Curtiss and K. Raghavachari and P. C. Redfern and J. A. Pople},
Journal = {J. Chem. Phys.},
Pages = {1063},
Volume = {106},
Year = {1997}}
@article{CurRagTruPop-JCP-91,
Author = {L. A. Curtiss and K. Raghavachari and G. W. Trucks and J. A. Pople},
Date-Modified = {2019-05-13 20:55:45 +0200},
Doi = {10.1063/1.460205},
Journal = {J. Chem. Phys.},
Pages = {7221},
Title = {Gaussian2 Theory For Molecular Energies Of First And Secondrow Compounds},
Volume = {94},
Year = {1991},
Bdsk-Url-1 = {https://doi.org/10.1063/1.460205}}
@article{DahLeeBar-IJQC-05,
Author = {Nils Erik Dahlen and Robert Van Leeuwen and Ulf Von Barth},
Doi = {10.1002/qua.20306},
Journal = {Int. J. Quantum Chem.},
Pages = {512-519},
Title = {Variational energy functionals of the Green function tested on molecules},
Volume = {101},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.20306}}
@article{DahLeeBar-PRA-06,
Author = {Nils Erik Dahlen and Robert van Leeuwen and Ulf von Barth},
Journal = {Phys. Rev. A},
Pages = {012511},
Volume = {73},
Year = {2006}}
@article{DahLee-PRL-07,
Author = {{N. E. Dahlen and R. van Leeuwen}},
Journal = {Phys. Rev. Lett.},
Pages = {153004},
Volume = {98},
Year = {2007}}
@article{Dal-CPL-79,
Author = {E. Dalgaard},
Journal = {Chem. Phys. Lett.},
Pages = {559},
Volume = {65},
Year = {1979}}
@article{DalJor-JCP-78,
Author = {E. Dalgaard and P. J{\o}rgensen},
Journal = {J. Chem. Phys.},
Pages = {3833},
Volume = {{69}},
Year = {1978}}
@misc{Dal-PROG-01,
Author = {T. Helgaker and H. J. Aa. Jensen and P. Jorgensen and J. Olsen and K. Ruud and H. Agren and A. A. Auer and K. L. Bak and V. Bakken and O. Christiansen and S. Coriani and P. Dahle and E. K. Dalskov and T. Enevoldsen and B. Fernandez and C. H\"{a}ttig and K. Hald and A. Halkier and H. Heiberg and H. Hettema and D. Jonsson and S. Kirpekar and R. Kobayashi and H. Koch and K.V. Mikkelsen and P. Norman and M.J. Packer and T. B. Pedersen and T. A. Ruden and A. Sanchez and T. Saue and S. P. A. Sauer and B. Schimmelpfennig and K. O. Sylvester-Hvid and P. R. Taylor and O. Vahtras},
Title = {DALTON, a molecular electronic structure program, Release 1.2 (2001)}}
@misc{Dal-PROG-11,
Author = {C. Angeli and K. L. Bak and V. Bakken and O. Christiansen and R. Cimiraglia and S. Coriani and P. Dahle and E. K. Dalskov and T. Enevoldsen and B. Fernandez and L. Ferrighi and L. Frediani and C. H\"{a}ttig and K. Hald and A. Halkier and H. Heiberg and T. Helgaker and H. Hettema and B. Jansik and H. J. Aa. Jensen and D. Jonsson and P. J\{\o}rgensen and S. Kirpekar and W. Klopper and S. Knecht and R. Kobayashi and J. Kongsted and H. Koch and A. Ligabue and O. B. Lutn{\ae}s and K. V. Mikkelsen and C. B. Nielsen and P. Norman and J. Olsen and A. Osted and M. J. Packer and T. B. Pedersen and Z. Rinkevicius and E. Rudberg and T. A. Ruden and K. Ruud and P. Salek and C. C. M. Samson and A. Sanchez de Meras and T. Saue and S. P. A. Sauer and B. Schimmelpfennig and A. H. Steindal and K. O. Sylvester-Hvid and P. R. Taylor and O. Vahtras and D. J. Wilson and H.{\AA}gren},
Title = {DALTON, a molecular electronic structure program, Release DALTON2011 (2011), see http://daltonprogram.org}}
@misc{Dalshort-PROG-11,
Title = {DALTON, a molecular electronic structure program, Release Dalton2011 (2011), see \url{http://daltonprogram.org}}}
@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.}},
Journal = {WIREs Comput. Mol. Sci.},
Note = {doi: 10.1002/wcms.1172},
Title = {The Dalton quantum chemistry program system},
Year = {2013}}
@article{DanVos-PR-60,
Author = {E. Daniel and S. H. Vosko},
Journal = {Phys. Rev.},
Pages = {2041},
Volume = {{120}},
Year = {1960}}
@article{DatDev-PJP-88,
Author = {S. N. Datta and G. Devaiah},
Journal = {Pramana},
Pages = {387},
Volume = {30},
Year = {1988}}
@article{Dau-CPL-74,
Author = {J.-P. Daudey},
Journal = {Chem. Phys. Lett.},
Pages = {574},
Volume = {24},
Year = {1974}}
@book{Dav-BOOK-76,
Address = {New York},
Author = {E. R. Davidson},
Publisher = {Academic Press},
Title = {Reduced Density Matrices in Quantum Chemistry},
Year = {1976}}
@article{DavGriSto-JCP-72,
Author = {B. Davies and R. Grimm and R. G. Storer},
Journal = {J. Chem. Phys.},
Pages = {538-544},
Volume = {9},
Year = {1972}}
@article{DavHagChaMeiFro-PRA-91,
Author = {E. R. Davidson and S. A. Hagstrom and S. J. Chakravorty and V. Meiser Umar and C. Froese Fischer},
Journal = {Phys. Rev. A},
Pages = {7071},
Title = {Ground-state correlation energies for two- to ten-electron atomic ions},
Volume = {{44}},
Year = {1991}}
@article{Dav-IJQC-98,
Author = {E. R. Davidson},
Journal = {Int. J. Quantum. Chem.},
Pages = {241},
Title = {How Robust is Present-Day DFT},
Volume = {{69}},
Year = {1998}}
@article{DavPolAsgTos-PRB-02,
Author = {B. Davoudi and M. Polini and R. Asgari and M. P. Tosi},
Journal = {Phys. Rev. B},
Pages = {075110},
Title = {Self-consistent Overhauser model for the pair distribution function of an electron gas in dimensionalities D=3 and D=2},
Volume = {{66}},
Year = {2002}}
@article{DelGor-JCP-01,
Author = {{F. Della Sala and A. G\"orling}},
Journal = {J. Chem. Phys.},
Pages = {5718},
Volume = {115},
Year = {2001}}
@article{DerPorBab-ADNDT-10,
Author = {A. Derevianko and S. G. Porsev and J. F. Babb},
Journal = {At. Data Nucl. Data Tables},
Pages = {323},
Volume = {96},
Year = {2010}}
@article{DevBroLem-PRB-80,
Author = {J. T. Devreese and F. Brosens and L. F. Lemmens},
Journal = {Phys. Rev. B},
Pages = {1349},
Volume = {{21}},
Year = {1980}}
@article{DewKel-JCE-71,
Author = {M. J. S. Dewar and J. Kelemen},
Journal = {J. Chem. Educ.},
Pages = {494},
Volume = {48},
Year = {1971}}
@article{DeyPetWil-JPCA-07,
Author = {Nathan J. DeYonker and Kirk A. Peterson and Angela K. Wilson},
Journal = {J. Phys. Chem. A},
Pages = {11383},
Volume = {111},
Year = {2007}}
@article{Die-PRA-08,
Author = {D. J. Diestler},
Journal = {Phys. Rev. A},
Pages = {033814},
Volume = {78},
Year = {2008}}
@article{DioRydSchLan-PRL-04,
Author = {M. Dion and H. Rydberg and E. Schr\"oder and D. C. Langreth and B. I. Lundqvist},
Journal = {Phys. Rev. Lett.},
Pages = {246401},
Volume = {92},
Year = {2004}}
@article{Dir-PCPRS-30,
Author = {P. A. M. Dirac},
Journal = {Proc. Cambridge Phil. Soc.},
Pages = {376},
Volume = {26},
Year = {1930}}
@article{DisLilTka-PNAS-12,
Author = {DiStasio, Robert A. and von Lilienfeld, O. Anatole and Tkatchenko, Alexandre},
Doi = {10.1073/pnas.1208121109},
Journal = {Proc. Natl. Acad. Sci.},
Number = {37},
Pages = {14791-14795},
Title = {Collective many-body van der Waals interactions in molecular systems},
Volume = {109},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1073/pnas.1208121109}}
@article{DmiPei-IJQC-81,
Author = {Y. Dmitriev and G. Peinel},
Journal = {Int. J. Quantum Chem.},
Pages = {763},
Volume = {19},
Year = {1981}}
@article{DobDin-PRL-96,
Author = {J. F. Dobson and Bradley P. Dinte},
Journal = {Phys. Rev. Lett.},
Pages = {1780},
Volume = {76},
Year = {1996}}
@article{DobGou-JPCM-12,
Author = {J. F. Dobson and T. Gould},
Journal = {J. Phys.: Condens. Matter},
Pages = {073201},
Volume = {24},
Year = {2012}}
@incollection{Dob-INC-94,
Address = {New York},
Author = {J. F. Dobson},
Booktitle = {Topics in Condensed Matter Physics},
Editor = {M. P. Das},
Note = {(Available also: arXiv:cond-mat/0311371)},
Pages = {121-142},
Publisher = {Nova Science Publishers},
Year = {1994}}
@article{Dob-JCTN-09,
Author = {J. F. Dobson},
Journal = {J. Comput. Theor. Nanosci.},
Pages = {960},
Volume = {6},
Year = {2009}}
@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.},
Pages = {513},
Volume = {54},
Year = {2001}}
@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.},
Pages = {579},
Volume = {101},
Year = {2005}}
@article{DobWan-PRB-00,
Author = {J. F. Dobson and J. Wang},
Journal = {Phys. Rev. B},
Pages = {10038},
Volume = {62},
Year = {2000}}
@article{DolEstSer-JFA-00,
Author = {J. Dolbeault and M. J. Esteban and E. S\'er\'e},
Journal = {J. Funct. Anal.},
Pages = {208},
Volume = {174},
Year = {2000}}
@article{DolKno-JCSFT-97,
Author = {N. L. Doltsinis and P. J. Knowles},
Journal = {J. Chem. Soc., Faraday Trans.},
Pages = {2025},
Volume = {93},
Year = {1997}}
@article{DomBraLes-JPCA-08,
Author = {{D. Domin, B. Braida and W. A. Lester, Jr.}},
Journal = {J. Chem. Phys. A},
Pages = {8964},
Volume = {112},
Year = {2008}}
@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.},
Pages = {78},
Volume = {111},
Year = {2004}}
@article{DomTayGil-JPC-96,
Author = {Jeremy P. Dombroski and Stephen W. Taylor and Peter M. W. Gill},
Journal = {J. Phys. Chem.},
Pages = {6272},
Volume = {100},
Year = {1996}}
@article{DouRabLoo-JCP-55,
Author = {J. E. Douglas and B. S. Rabinovitch and F. S. Looney},
Journal = {J. Chem. Phys.},
Pages = {315},
Title = {Kinetics of the Thermal Cis-Trans Isomerization of Dideuteroethylene},
Volume = {23},
Year = {1955}}
@article{Dra-JPB-81,
Author = {R. J. Drachman},
Journal = {J. Phys. B},
Pages = {2733},
Volume = {14},
Year = {1981}}
@book{DreGro-BOOK-90,
Address = {Berlin},
Author = {R. M. Dreizler and E. K. U. Gross},
Publisher = {Springer-Verlag},
Title = {Density Functional Theory},
Year = {1990}}
@article{DreKin-JCP-94,
Author = {P. R. Dressel and F. W. King},
Journal = {J. Chem. Phys.},
Pages = {7515},
Volume = {100},
Year = {1994}}
@article{DreWeiHea-JCP-03,
Author = {A. Dreuw and J. L. Weisman and M. Head-Gordon},
Journal = {J. Chem. Phys.},
Pages = {2943},
Volume = {119},
Year = {2003}}
@article{DruWilNeeGal-PRL-05,
Author = {N. D. Drummond and A. J. Williamson and R. J. Needs and G. Galli},
Journal = {Phys. Rev. Lett.},
Pages = {096801},
Volume = {95},
Year = {2005}}
@misc{DubEliVisBasSau-JJJ-XX,
Author = {S. Dubillard and E. Eliav and L. Visscher and R. Bast and T. Saue},
Note = {unpublished}}
@misc{DubEliVisBasSau-JJJ-XX_fr,
Author = {S. Dubillard and E. Eliav and L. Visscher and R. Bast and T. Saue},
Note = {non publi{\'e}}}
@article{DucBla-PRB-13,
Author = {I. Duchemin and X. Blase},
Journal = {Phys. Rev. B},
Pages = {245412},
Volume = {87},
Year = {2013}}
@article{DucDeuBla-PRL-12,
Author = {I. Duchemin and T. Deutsch and X. Blase},
Journal = {Phys. Rev. Lett.},
Pages = {167801},
Volume = {109},
Year = {2012}}
@article{DucDie-JCP-94,
Author = {W. Duch and G. H. F. Diercksen},
Journal = {J. Chem. Phys.},
Pages = {3018},
Volume = {101},
Year = {1994}}
@article{Dun-JCP-89,
Author = {Thom H. Dunning},
Journal = {J. Chem. Phys.},
Pages = {1007},
Title = {Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen},
Volume = {90},
Year = {1989}}
@article{DunMei-JCP-83,
Author = {B. I. Dunlap and W. N. Mei},
Journal = {J. Chem. Phys.},
Number = {8},
Pages = {4997},
Title = {Basis set effects on spectroscopic constants for C[sub 2] and Si[sub 2] and the symmetry dilemma in the X alpha model},
Volume = {78},
Year = {1983}}
@article{DupRysKin-JCP-76,
Author = {Michel Dupuis and John Rys and Harry F. King},
Journal = {The Journal of Chemical Physics},
Number = {1},
Pages = {111-116},
Publisher = {AIP},
Title = {Evaluation of molecular integrals over Gaussian basis functions},
Volume = {65},
Year = {1976}}
@phdthesis{Dwy-THESIS-11,
Address = {Durham},
Author = {A. D. Dwyer},
School = {Durham University},
Title = {Weak interactions and excited states from Coulomb-attenuated DFT},
Type = {{PhD thesis}},
Year = {2011}}
@article{EckPulWer-JCC-97,
Author = {F. Eckert and P. Pulay and H.-J. Werner},
Journal = {J. Comput. Chem.},
Pages = {1473},
Volume = {18},
Year = {1997}}
@article{EggWeiRefShaDauBaeKumNeaZojKro-JCTC-14,
Author = {D. A. Egger and S. Weissman and S. Refaely-Abramson and S. Sharifzadeh and M. Dauth and R. Baer and S. K\"ummel and J. B. Neaton and E. Zojer and L. Kronik},
Journal = {J. Chem. Theory Comput.},
Pages = {1934},
Volume = {10},
Year = {2014}}
@article{EisLon-ZP-30,
Author = {R. Eisenschitz and F. London},
Journal = {Z. Physik},
Pages = {491},
Volume = {60},
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}}
@article{EllGolCanMai-CP-11,
Author = {P. Elliot and S. Goldson and C. Canahui and N. T. Maitra},
Journal = {Chem. Phys.},
Pages = {110},
Title = {{Perspectives on double-excitations in TDDFT}},
Volume = {391},
Year = {2011}}
@article{Ell-JPB-77,
Author = {D. E. Ellis},
Journal = {J. Phys. B,},
Volume = {10},
Year = {1977}}
@article{ElsHobFraSuhKax-JCP-01,
Author = {M. Elstner and P. Hobza and T. Frauenheim and S. Suhai and E. Kaxiras},
Journal = {J. Chem. Phys.},
Pages = {5149},
Volume = {114},
Year = {2001}}
@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}},
Journal = {J. Comput. Chem.},
Pages = {859},
Volume = {24},
Year = {2003}}
@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}},
Journal = {J. Comput. Chem.},
Pages = {859},
Volume = {24},
Year = {2003}}
@article{EngBon-IJMPB-01,
Author = {E. Engel and A. F. Bonetti},
Journal = {Int. J. Mod. Phys. B},
Pages = {1703},
Volume = {15},
Year = {2001}}
@article{EngDre-JCC-99,
Author = {E. Engel and R. M. Dreizler},
Journal = {J. Comput. Chem.},
Pages = {31},
Volume = {20},
Year = {1999}}
@incollection{EngDre-TCC-96,
Address = {Berlin},
Author = {E. Engel and R. M. Drezler},
Booktitle = {Density-Functional Theory II, Topics in Current Chemistry Vol. 181},
Editor = {R. F. Nalewajski},
Pages = {1},
Publisher = {Springer},
Year = {1996}}
@article{EngHocDre-PRA-00,
Author = {E. Engel and A. H\"ock and R. M. Dreizler},
Journal = {Phys. Rev. A},
Pages = {032502},
Volume = {61},
Year = {2000}}
@incollection{Eng-INC-02,
Author = {E. Engel},
Booktitle = {Relativistic Electronic Structure Theory, Part 1: Fundamentals},
Editor = {P. Schwerdtfeger},
Pages = {523-621},
Publisher = {Elsevier},
Series = {Theoretical and Computational Chemistry, Vol. 11},
Year = {2002}}
@incollection{Eng-INC-03,
Address = {Berlin},
Author = {E. Engel},
Booktitle = {A Primer in Density Functional Theory},
Editor = {C. Fiolhais and F. Nogueira and M. A. L. Marques},
Pages = {56-122},
Publisher = {Springer},
Series = {Vol. 620 of Lecture Notes in Physics},
Year = {2003}}
@article{EngJiaFac-PRA-05,
Author = {{E. Engel, H. Jiang, and A. Facco Bonetti}},
Journal = {Phys. Rev. A},
Pages = {052503},
Volume = {72},
Year = {2005}}
@article{EngKelDre-PRA-96,
Author = {{E. Engel, S. Keller, and R. M. Dreizler}},
Journal = {Phys. Rev. A},
Pages = {1367},
Volume = {53},
Year = {1996}}
@article{EngKelFacMulDre-PRA-95,
Author = {{E. Engel, S. Keller, A. Facco Bonetti, H. M\"uller, and R. M. Dreizler}},
Journal = {Phys. Rev. A},
Pages = {2750},
Volume = {52},
Year = {1995}}
@incollection{EngMulSpeDre-INC-95,
Address = {New York},
Author = {E. Engel and H. M\"uller and C. Speicher and R. M. Dreizler},
Booktitle = {Density Functional Theory, Vol. 337 of NATO ASI Series B},
Editor = {E. K. U. Gross and R. M. Dreizler},
Pages = {65},
Publisher = {Plenum},
Year = {1995}}
@article{Eng-PRA-95,
Author = {E. Engel},
Journal = {Phys. Rev. A},
Pages = {1159},
Volume = {{51}},
Year = {1995}}
@article{EngVos-PRB-93,
Author = {E. Engel and S. H. Vosko},
Journal = {Phys. Rev. B},
Pages = {13164},
Volume = {{47}},
Year = {1993}}
@article{ErhBleGor-PRL-16,
Author = {J. Erhard and P. Bleiziffer and A. G\"orling},
Journal = {Phys. Rev. Lett.},
Pages = {143002},
Volume = {117},
Year = {2016}}
@article{ErnBurPer-JCP-96,
Author = {M. Ernzerhof and K. Burke and J. P. Perdew},
Journal = {J. Chem. Phys.},
Pages = {2798},
Volume = {105},
Year = {1996}}
@article{Ern-CPL-96,
Author = {M. Ernzerhof},
Journal = {Chem. Phys. Lett.},
Pages = {499},
Volume = {263},
Year = {1996}}
@article{ErnPerBur-IJQC-97,
Author = {M. Ernzerhof and J. P. Perdew and K. Burke},
Journal = {Int. J. Quantum Chem.},
Pages = {285},
Volume = {64},
Year = {1997}}
@incollection{ErnPerBur-INC-96,
Address = {Berlin},
Author = {M. Ernzerhof and J. P. Perdew, and K. Burke},
Booktitle = {Density Functional Theory},
Editor = {R. Nalewajski},
Publisher = {Springer-Verlag},
Year = {1996}}
@article{ErnPer-JCP-98,
Author = {M. Ernzerhof and J. P. Perdew},
Journal = {J. Chem. Phys.},
Pages = {3313},
Volume = {{109}},
Year = {1998}}
@article{ErnScu-JCP-99a,
Author = {M. Ernzerhof and G. E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {5029},
Volume = {110},
Year = {1999}}
@article{EshBatFur-TCA-12,
Affiliation = {Department of Chemistry, University of California, 1102 Natural Sciences II, Irvine, CA 92697-2025, USA},
Author = {Eshuis, Henk and Bates, Jefferson and Furche, Filipp},
Issue = {1},
Journal = {Theor. Chem. Acc.},
Keyword = {Chemistry and Materials Science},
Optnote = {10.1007/s00214-011-1084-8},
Opturl = {http://dx.doi.org/10.1007/s00214-011-1084-8},
Pages = {1084},
Publisher = {Springer Berlin / Heidelberg},
Title = {Electron correlation methods based on the random phase approximation},
Volume = {131},
Year = {2012}}
@article{EshFur-JCP-12,
Author = {H. Eshuis and F. Furche},
Journal = {J. Chem. Phys.},
Pages = {084105},
Volume = {136},
Year = {2012}}
@article{EshFur-JPCL-11,
Author = {H. Eshuis and F. Furche},
Journal = {J. Phys. Chem. Lett.},
Pages = {983},
Volume = {2},
Year = {2011}}
@article{EshYarFur-JCP-10,
Author = {Henk Eshuis and Julian Yarkony and Filipp Furche},
Journal = {J. Chem. Phys.},
Pages = {234114},
Volume = {132},
Year = {2010}}
@article{EvaShuTul-JPCA-13,
Author = {F. A. Evangelista and P. Shushkov and J. C. Tully},
Journal = {J. Phys. Chem. A},
Pages = {7378},
Volume = {117},
Year = {2013}}
@article{Ewa-AP-21,
Author = {P. P. Ewald},
Journal = {Ann. Phys.},
Pages = {253},
Volume = {{64}},
Year = {1921}}
@misc{exp_2nd_excited_state,
Note = {Le r{\'e}sultat exp{\'e}rimental dans l'article de Alijah et Duxbury (1.411 eV) a {\'e}t{\'e} corrig{\'e} pour enlever l'{\'e}nergie de point z{\'e}ro en utilisant les calculs FCI/TZ2P de Sherrill et al. (0.004 eV).}}
@article{FabBouDucAttBla-JCP-13,
Author = {C. Faber and P. Boulanger and I. Duchemin and C. Attaccalite and X. Blase},
Journal = {J. Chem. Phys.},
Pages = {194308},
Volume = {139},
Year = {2013}}
@article{FabDel-JCP-07,
Author = {{E. Fabiano and F. Della Sala}},
Journal = {J. Chem. Phys.},
Pages = {214102},
Volume = {126},
Year = {2007}}
@article{FabDel-TCA-12,
Author = {{E. Fabiano and F. Della Sala}},
Journal = {Theor. Chem. Acc.},
Pages = {1278},
Volume = {131},
Year = {2012}}
@article{FabDucDeuBla-PRB-12,
Author = {C. Faber and I. Duchemin and T. Deutsch and X. Blase},
Journal = {Phys. Rev. B},
Pages = {155315},
Volume = {86},
Year = {2012}}
@article{FacEngSchDre-PRL-01,
Author = {{A. Facco Bonetti, E. Engel, R. N. Schmid, and R. M. Dreizler}},
Journal = {Phys. Rev. Lett.},
Pages = {2241},
Volume = {86},
Year = {2001}}
@article{FacEngSchDre-PRL-03,
Author = {{A. Facco Bonetti, E. Engel, R. N. Schmid, and R. M. Dreizler}},
Journal = {Phys. Rev. Lett.},
Pages = {219302},
Volume = {90},
Year = {2003}}
@incollection{Fah-INC-99,
Address = {Dordrecht},
Author = {S. Fahy},
Booktitle = {Quantum Monte Carlo Methods in Physics and Chemistry},
Editor = {M. P. Nightingale and C. J. Umrigar},
Pages = {101},
Publisher = {Kluwer},
Series = {NATO ASI Ser. C 525},
Year = {1999}}
@article{FarHeiEngRob-PRB-93,
Author = {B. Farid and V. Heine and G. E. Engel and I. J. Robertson},
Journal = {Phys. Rev. B},
Pages = {11602},
Volume = {{48}},
Year = {1993}}
@article{FasCorSanTru-JPCA-99,
Author = {P. L. Fast and J. Corchado and M. L. Sanchez and D. G. Truhlar},
Journal = {J. Phys. Chem. A},
Pages = {3139},
Volume = {103},
Year = {1999}}
@article{FasSanTru-JCP-99,
Author = {P. L. Fast and M. L. S\'anchez and D. G. Truhlar},
Journal = {J. Chem. Phys.},
Pages = {2921},
Volume = {111},
Year = {1999}}
@article{Fel-JCC-96,
Author = {D. Feller},
Journal = {J. Comput. Chem.},
Pages = {1571},
Volume = {17},
Year = {1996}}
@article{Fel-JCP-13,
Author = {D. Feller},
Journal = {J. Chem. Phys.},
Pages = {074103},
Volume = {138},
Year = {2013}}
@article{Fel-JCP-92,
Author = {D. Feller},
Journal = {J. Chem. Phys.},
Pages = {6104},
Volume = {96},
Year = {1992}}
@article{Fel-JCP-93,
Author = {D. Feller},
Journal = {J. Chem. Phys.},
Pages = {7059},
Volume = {98},
Year = {1993}}
@article{FelPetHil-JCP-10,
Author = {D. Feller and K. A. Peterson and J. G. Hill},
Journal = {J. Chem. Phys.},
Pages = {184102},
Volume = {133},
Year = {2010}}
@article{FerAss-JCP-02,
Author = {N. Ferr\'e and X. Assfeld},
Journal = {J. Chem. Phys.},
Pages = {4119},
Volume = {117},
Year = {2002}}
@article{FerBalLop-JCTC-15,
Author = {R. G. Fernando and M. C. Balhoff and K. Lopata},
Journal = {J. Chem. Theory Comput.},
Pages = {646},
Volume = {11},
Year = {2015}}
@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.},
Pages = {148},
Volume = {81},
Year = {2001}}
@article{Fer-PR-57,
Author = {R. A. Ferrell},
Journal = {Phys. Rev.},
Pages = {450},
Volume = {{107}},
Year = {1957}}
@article{FerRamLopFer-CCCC-88,
Author = {{J. Fern\'andez Rico, G. Ram\'irez, R. L\'opez and J. I. Fern\'andez-Alonso}},
Journal = {Collection Czechoslovak Chem. Commun.},
Pages = {2250},
Volume = {{53}},
Year = {1988}}
@book{FetWal-BOOK-03,
Author = {A. L. Fetter and J. D. Walecka},
Publisher = {Dover},
Title = {Quantum Theory of Many-Particle Systems},
Year = {2003}}
@article{FilAssMor-JCP-16,
Author = {C. Filippi, R. Assaraf and S. Moroni},
Journal = {J. Chem. Phys.},
Pages = {194105},
Title = {{Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo}},
Volume = {144},
Year = {2016}}
@article{FilFah-JCP-00,
Author = {Claudia Filippi and Stephen Fahy},
Journal = {J. Chem. Phys.},
Pages = {3523},
Volume = {112},
Year = {2000}}
@incollection{FilGonUmr-INC-96,
Address = {Amsterdam},
Author = {Claudia Filippi and Xavier Gonze and C. J. Umrigar},
Booktitle = {Recent Developments of Modern Density Functional Theory},
Editor = {J. M. Seminario},
Pages = {295-326},
Publisher = {Elsevier},
Title = {Generalized gradient approximations to density functional theory: comparison with exact results},
Year = {1996}}
@misc{Fil-PRIV-XX,
Author = {C. Filippi},
Note = {private communication}}
@article{FilSha-CPL-00,
Author = {Michael Filatov and Sason Shaik},
Journal = {Chem. Phys. Lett.},
Pages = {409},
Volume = {332},
Year = {1999}}
@article{FilSha-CPL-99,
Author = {M. Filatov and S. Shaik},
Journal = {Chem. Phys. Lett.},
Pages = {429},
Title = {{A spin-restricted ensemble-referenced Kohn-Sham method and its application to diradicaloid situations}},
Volume = {304},
Year = {1999}}
@article{FilSha-JPCA-00,
Author = {Michael Filatov and Sason Shaik},
Journal = {J. Phys. Chem. A},
Pages = {6628},
Volume = {104},
Year = {2000}}
@article{FilSha-JPCA-99,
Author = {Michael Filatov and Sason Shaik},
Journal = {J. Phys. Chem. A},
Pages = {8885},
Volume = {103},
Year = {1999}}
@article{FilShaWoeGriPey-CPL-00,
Author = {Michael Filatov and Sason Shaik and M. Woeller and S. Grimme and S.D. Peyerimhoff},
Journal = {Chem. Phys. Lett.},
Pages = {135},
Volume = {316},
Year = {2000}}
@misc{FilTouUmr-JJJ-XX,
Author = {Claudia Filippi and Julien Toulouse and C. J. Umrigar},
Title = {in preparation}}
@article{FilUmrGon-JCP-97,
Author = {C. Filippi and C. J. Umrigar and X. Gonze},
Journal = {J. Chem. Phys.},
Pages = {9994},
Title = {{Excitation energies from density functional perturbation theory}},
Volume = {107},
Year = {1997}}
@article{FilUmrGon-PRA-96,
Author = {C. Filippi and C. J. Umrigar and X. Gonze},
Journal = {Phys. Rev. A},
Pages = {4810},
Volume = {54},
Year = {1996}}
@article{FilUmr-JCP-96,
Author = {C. Filippi and C. J. Umrigar},
Journal = {J. Chem. Phys.},
Pages = {213},
Title = {Multiconfiguration wave functions for quantum Monte Carlo calculations of first-row diatomic molecules},
Volume = {{105}},
Year = {1996}}
@article{Fil-WIR-14,
Author = {M. Filatov},
Journal = {WIREs Comput. Mol. Sci.},
Pages = {146},
Title = {{Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules}},
Volume = {5},
Year = {2015}}
@article{FilZacBud-JCTC-09,
Author = {C. Filippi and M. Zaccheddu and F. Buda},
Journal = {J. Chem. Theory Comput.},
Pages = {2074},
Title = {Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods?},
Volume = {5},
Year = {2009}}
@article{FilZacBud-JJJ-XX,
Author = {Claudia Filippi and Maurizio Zaccheddu and Francesco Buda},
Note = {unpublished}}
@incollection{FlaCafSav-INC-97,
Address = {Singapore},
Author = {H.-J. Flad and M. Caffarel and A. Savin},
Booktitle = {Recent advances in quantum Monte Carlo methods},
Editor = {W. A. Lester},
Pages = {73},
Publisher = {World Scientific},
Title = {Quantum Monte Carlo calculations with multi-reference trial wave functions},
Year = {1997}}
@misc{Fla-PRIV-XX,
Author = {H. J. Flad},
Title = {private communication}}
@article{FlaSav-JCP-95,
Author = {H.-J. Flad and A. Savin},
Journal = {J. Chem. Phys.},
Pages = {691},
Volume = {103},
Year = {1995}}
@article{FlaSavPre-JCP-92,
Author = {H.-J. Flad and A. Savin and H. Preuss},
Journal = {J. Chem. Phys.},
Pages = {459},
Volume = {97},
Year = {1992}}
@article{FlaSavScuNicPre-CPL-94,
Author = {H.-J. Flad and A. Savin and M. Schultheiss and A. Nicklass and H. Preuss},
Journal = {Chem. Phys. Lett.},
Pages = {274},
Volume = {222},
Year = {1994}}
@article{FloGda-JCP-05,
Author = {J. R. Flores and R. J. Gdanitz},
Journal = {J. Chem. Phys.},
Pages = {144316},
Volume = {123},
Year = {2005}}
@article{Foc-ZP-30,
Author = {V. Fock},
Journal = {Z. Phys.},
Pages = {855},
Volume = {63},
Year = {1930}}
@article{FouMitNeeRaj-RMP-01,
Author = {W. M. C. Foulkes and L. Mitas and R. J. Needs and G. Rajagopal},
Journal = {Rev. Mod. Phys.},
Pages = {33},
Title = {{Quantum Monte Carlo simulations of solids}},
Volume = {{73}},
Year = {2001}}
@article{FraDurMes-JCP-97,
Author = {X. Fradera and M. Duran and J. Mestres},
Journal = {J. Chem. Phys.},
Pages = {3576},
Volume = {107},
Year = {1997}}
@article{FraFilAmo-JCTC-12,
Author = {F. Fracchia and C. Filippi and C. Amovilli},
Journal = {J. Chem. Theory Comput.},
Pages = {1943},
Title = {Size-extensive wave functions for quantum Monte Carlo: A linear scaling generalized valence bond approach},
Volume = {8},
Year = {2012}}
@misc{FraLupTou-JJJ-XX,
Author = {O. Franck and E. Luppi and J. Toulouse},
Note = {unpublished}}
@article{FraMusLupTou-JCP-15,
Author = {O. Franck and B. Mussard and E. Luppi and J. Toulouse},
Date-Modified = {2019-05-13 20:41:36 +0200},
Journal = {J. Chem. Phys.},
Pages = {074107},
Title = {Basis Convergence Of Range-Separated Density-Functional Theory},
Volume = {142},
Year = {2015}}
@misc{FraMusLupTou-JJJ-XX,
Author = {O. Franck and B. Mussard and E. Luppi and J. Toulouse},
Note = {Basis convergence of range-separated density-functional theory, arXiv:1412.2613, to appear in J. Chem. Phys.}}
@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 $\ell \geq 1$.}}
@article{FreHuxMor-PRA-84,
Author = {{D. E. Freund, B. D. Huxtable, and J. D. Morgan III}},
Journal = {Phys. Rev. A},
Pages = {980},
Volume = {29},
Year = {1984}}
@article{FreLev-JCP-82,
Author = {Karl F. Freed and Mel Levy},
Journal = {The Journal of Chemical Physics},
Keywords = {ALGORITHMS; ELECTRON DENSITY; FUNCTIONALS; SERIES EXPANSION; WAVE FUNCTIONS; GROUND STATES},
Number = {1},
Pages = {396-398},
Publisher = {AIP},
Title = {Direct first principles algorithm for the universal electron density functional},
Url = {http://link.aip.org/link/?JCP/77/396/1},
Volume = {77},
Year = {1982},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/77/396/1}}
@article{Fre-PRB-77,
Author = {D. L. Freeman},
Journal = {Phys. Rev. B},
Pages = {5512},
Volume = {{15}},
Year = {1977}}
@article{FroCimJen-PRA-10,
Author = {Fromager, Emmanuel and Cimiraglia, Renzo and Jensen, Hans J\o{}rgen Aa.},
Date-Modified = {2019-05-13 20:54:11 +0200},
Doi = {10.1103/PhysRevA.81.024502},
Issue = {2},
Journal = {Phys. Rev. A},
Month = {Feb},
Numpages = {4},
Pages = {024502},
Publisher = {American Physical Society},
Title = {Merging Multireference Perturbation And Density-Functional Theories By Means Of Range Separation: Potential Curves For ${\mathrm{Be}}_{2}$, ${\mathrm{Mg}}_{2}$, And ${\mathrm{Ca}}_{2}$},
Url = {https://link.aps.org/doi/10.1103/PhysRevA.81.024502},
Volume = {81},
Year = {2010},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.81.024502},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.81.024502}}
@article{Fro-JCP-11,
Author = {E. Fromager},
Journal = {J. Chem. Phys.},
Pages = {244106},
Volume = {135},
Year = {2011}}
@article{FroJen-JCP-11,
Author = {E. Fromager and H. J. Aa. Jensen},
Journal = {J. Chem. Phys.},
Pages = {034116},
Volume = {135},
Year = {2011}}
@article{FroJen-PRA-08,
Author = {E. Fromager and H. J. Aa. Jensen},
Journal = {Phys. Rev. A},
Pages = {022504},
Volume = {78},
Year = {2008}}
@misc{FroKneJen-ARX-12,
Author = {Emmanuel Fromager and Stefan Knecht and H. J. Aa. Jensen},
Note = {\url{http://fr.arxiv.org/abs/1211.4829v1}}}
@article{FroKneJen-JCP-13,
Author = {E. Fromager and S. Knecht and H. J. Aa. Jensen},
Journal = {J. Chem. Phys.},
Pages = {084101},
Title = {{Multi-configuration time-dependent density-functional theory based on range separation}},
Volume = {138},
Year = {2013}}
@article{FroReaWahWahJen-JCP-09,
Author = {E. Fromager and F. R\'eal and P. W{\aa}hlin and U. Wahlgren and H. J. Aa. Jensen},
Journal = {J. Chem. Phys.},
Pages = {054107},
Volume = {131},
Year = {2009}}
@article{FroTouJen-JCP-07,
Author = {E. Fromager and J. Toulouse and H. J. Aa. Jensen},
Date-Modified = {2019-05-13 20:51:41 +0200},
Journal = {J. Chem. Phys.},
Pages = {074111},
Title = {On The Universality Of The Long-/Short-Range Separation In Multiconfigurational Density-Functional Theory},
Volume = {126},
Year = {2007}}
@article{FucGon-PRB-02,
Author = {M. Fuchs and X. Gonze},
Journal = {Phys. Rev. B},
Pages = {235109},
Volume = {65},
Year = {2002}}
@article{FucNiqGonBur-JCP-05,
Abstract = {We show that density functional theory within the RPA (random phase
approximation for the exchange-correlation energy) provides a correct
description of bond dissociation in H2 in a spin-restricted Kohn-<96>Sham
formalism, i.e., without artificial symmetry breaking. We present
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.},
Author = {Fuchs, M. and Niquet, Y. M. and Gonze, X. and Burke, K.},
Doi = {10.1063/1.1858371},
Journal = {J. Chem. Phys.},
Pages = {094116},
Title = {Describing static correlation in bond dissociation by Kohn-Sham density functional theory},
Volume = {122},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1858371}}
@article{FukIwaSaw-PR-64,
Author = {N. Fukuda and F. Iwamoto and K. Sawada},
Journal = {Phys. Rev.},
Pages = {A932},
Volume = {135},
Year = {1964}}
@book{Ful-BOOK-93,
Address = {Berlin},
Author = {P. Fulde},
Publisher = {Springer},
Title = {Electron Correlations in Molecules and Solids},
Year = {1993}}
@article{Fur-JCP-01,
Author = {F. Furche},
Journal = {J. Chem. Phys.},
Pages = {5982},
Volume = {114},
Year = {2001}}
@article{Fur-JCP-08,
Author = {F. Furche},
Journal = {J. Chem. Phys.},
Pages = {114105},
Volume = {129},
Year = {2008}}
@article{FurPer-JCP-06,
Author = {F. Furche and J. P. Perdew},
Journal = {J. Chem. Phys.},
Pages = {044103},
Volume = {124},
Year = {2006}}
@article{Fur-PRA-04,
Author = {Filipp Furche},
Eid = {022514},
Journal = {Physical Review A (Atomic, Molecular, and Optical Physics)},
Keywords = {density functional theory; HF calculations; boson systems; electron pairs; ground states; Schrodinger equation},
Number = {2},
Numpages = {10},
Pages = {022514},
Publisher = {APS},
Title = {Towards a practical pair density-functional theory for many-electron systems},
Url = {http://link.aps.org/abstract/PRA/v70/e022514},
Volume = {70},
Year = {2004},
Bdsk-Url-1 = {http://link.aps.org/abstract/PRA/v70/e022514}}
@article{Fur-PRB-01,
Author = {F. Furche},
Journal = {Phys. Rev. B},
Pages = {195120},
Volume = {64},
Year = {2001}}
@incollection{FurRap-INC-05,
Address = {Amsterdam},
Author = {F. Furche and D. Rappoport},
Booktitle = {Computational Photochemistry},
Editor = {M. Olivucci},
Pages = {93-128},
Publisher = {Elsevier},
Series = {Theoretical and Computational Chemistry, Vol. 16},
Title = {Density functional methods for excited states: equilibrium structure and electronic spectra},
Year = {2005}}
@article{FurVoo-JCP-05,
Author = {F. Furche and T. Van Voorhis},
Journal = {J. Chem. Phys.},
Pages = {164106},
Title = {Fluctuation-dissipation theorem density-functional theory},
Volume = {122},
Year = {2005}}
@article{GagTruLiCarHoyBa-ACR-17,
Author = {{L. Gagliardi, D. G. Truhlar, G. Li Manni, R. K. Carlson, C. E. Hoyer, and J. Lucas Bao}},
Journal = {Acc. Chem. Res.},
Pages = {66},
Volume = {50},
Year = {2017}}
@book{Gal-BOOK-02,
Author = {G. A. Gallup},
Publisher = {Cambridge University Press},
Title = {Valence Bond Methods: Theory and applications},
Year = {2002}}
@article{GalBueSar-CPL-03a,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {Chem. Phys. Lett.},
Pages = {330},
Volume = {378},
Year = {2003}}
@article{GalBueSar-CPL-03,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {Chem. Phys. Lett.},
Pages = {327},
Volume = {370},
Year = {2003}}
@article{GalBueSar-JCP-01,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {J. Chem. Phys.},
Pages = {1166},
Volume = {115},
Year = {2001}}
@article{GalBueSar-JCP-02,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {J. Chem. Phys.},
Pages = {6071},
Volume = {117},
Year = {2002}}
@article{GalBueSar-JCP-03,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {J. Chem. Phys.},
Pages = {6858},
Volume = {118},
Year = {2003}}
@article{GalBueSar-JCP-05a,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {J. Chem. Phys.},
Pages = {034302},
Volume = {123},
Year = {2005}}
@article{GalBueSar-JCP-05,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {J. Chem. Phys.},
Pages = {154307},
Volume = {122},
Year = {2005}}
@article{GalBueSar-JCP-99,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {J. Chem. Phys.},
Pages = {10903},
Volume = {111},
Year = {1999}}
@article{GalBueSar-PRA-00,
Author = {F. J. G\'alvez and E. Buend\'ia and A. Sarsa},
Journal = {Phys. Rev. A},
Pages = {052505},
Volume = {61},
Year = {2000}}
@article{GalHanCohCha-CPL-05,
Author = {P. T. A. Galek and N. C. Handy and A. J. Cohen and G. K.-L. Chan},
Journal = {Chem. Phys. Lett.},
Pages = {156},
Volume = {404},
Year = {2005}}
@article{GalHanLes-MP-06,
Author = {{P. T. A. Galek, N. C. Handy, and W. A. Lester Jr}},
Journal = {Mol. Phys.},
Pages = {3069},
Volume = {104},
Year = {2006}}
@article{GamCatGra-PRC-09,
Author = {D. Gambacurta and F. Catara and M. Grasso},
Journal = {Phys. Rev. C},
Pages = {014303},
Title = {{Self-consistent extension of random-phase approximation enlarged beyond particle-hole configurations}},
Volume = {80},
Year = {2009}}
@article{GarBulHenScu-JCP-15,
Author = {Alejandro J. Garza and Ireneusz W. Bulik and Thomas M. Henderson and Gustavo E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {044109},
Volume = {142},
Year = {2015}}
@article{GarBulHenScu-PCCP-15,
Author = {A. J. Garza and I. W. Bulik and T. M. Henderson and G. E. Scuseria},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {22412},
Volume = {17},
Year = {2015}}
@article{GarJimScu-JCP-13,
Author = {Alejandro J. Garza and Carlos A. Jim\'enez-Hoyos and Gustavo E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {134102},
Volume = {138},
Year = {2013}}
@misc{Gaussian-PROG-03,
Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and Montgomery, Jr., J. A. and T. Vreven and K. N. Kudin and J. C. Burant and J. M. Millam and S. S. Iyengar and J. Tomasi and V. Barone and B. Mennucci and M. Cossi and G. Scalmani and N. Rega and G. A. Petersson and H. Nakatsuji and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and M. Klene and X. Li and J. E. Knox and H. P. Hratchian and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and P. Y. Ayala and K. Morokuma and G. A. Voth and P. Salvador and J. J. Dannenberg and V. G. Zakrzewski and S. Dapprich and A. D. Daniels and M. C. Strain and O. Farkas and D. K. Malick and A. D. Rabuck and K. Raghavachari and J. B. Foresman and J. V. Ortiz and Q. Cui and A. G. Baboul and S. Clifford and J. Cioslowski and B. B. Stefanov and G. Liu and A. Liashenko and P. Piskorz and I. Komaromi and R. L. Martin and D. J. Fox and T. Keith and M. A. Al-Laham and C. Y. Peng and A. Nanayakkara and M. Challacombe and P. M. W. Gill and B. Johnson and W. Chen and M. W. Wong and C. Gonzalez and J. A. Pople},
Note = {\uppercase{G}aussian, Inc., Wallingford, CT, 2004},
Title = {Gaussian 03, \uppercase{R}evision \uppercase{C}.02}}
@misc{Gaussian-PROG-09,
Author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and B. Mennucci and G. A. Petersson and H. Nakatsuji and M. Caricato and X. Li and H. P. Hratchian and A. F. Izmaylov and J. Bloino and G. Zheng and J. L. Sonnenberg and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. Bearpark and J. J. Heyd and E. Brothers and K. N. Kudin and V. N. Staroverov and R. Kobayashi and J. Normand and K. Raghavachari and A. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and N. Rega and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and R. L. Martin and K. Morokuma and V. G. Zakrzewski and G. A. Voth and P. Salvador and J. J. Dannenberg and S. Dapprich and A. D. Daniels and {\"O}. Farkas and J. B. Foresman and J. V. Ortiz and J. Cioslowski and D. J. Fox},
Note = {\uppercase{G}aussian Inc. Wallingford CT 2009},
Title = {Gaussian~09 {R}evision {A}.1}}
@article{GelBru-PR-57,
Author = {M. Gell-Mann and K. A. Brueckner},
Journal = {Phys. Rev.},
Pages = {364},
Title = {Correlation Energy of an Electron Gas at High Density},
Volume = {{106}},
Year = {1957}}
@article{GelTay-CJP-70a,
Author = {D. J. W. Geldart and R. Taylor},
Journal = {Can. J. Phys.},
Pages = {167},
Volume = {{48}},
Year = {1970}}
@article{GelTay-CJP-70,
Author = {D. J. W. Geldart and R. Taylor},
Journal = {Can. J. Phys.},
Pages = {155},
Volume = {{48}},
Year = {1970}}
@article{GelVos-CJP-66,
Author = {D. J. W. Geldart and S. H. Vosko},
Journal = {Can. J. Phys.},
Pages = {2137},
Volume = {{44}},
Year = {1966}}
@article{GerAng-CPL-05a,
Author = {I. C. Gerber and J. G. \'Angy\'an},
Journal = {Chem. Phys. Lett.},
Pages = {100},
Volume = {415},
Year = {2005}}
@article{GerAng-CPL-05b,
Author = {I. C. Gerber and J. G. \'Angy\'an},
Journal = {Chem. Phys. Lett.},
Pages = {370},
Volume = {416},
Year = {2005}}
@article{GerAng-CPL-05,
Author = {I. Gerber and J. G. \'Angy\'an},
Journal = {Chem. Phys. Lett.},
Pages = {100},
Volume = {415},
Year = {2005}}
@article{GerAng-JCP-07,
Author = {I. C. Gerber and J. G. \'Angy\'an},
Journal = {J. Chem. Phys.},
Pages = {044103},
Volume = {126},
Year = {2007}}
@article{GerAngMarKre-JCP-07,
Author = {I. C. Gerber and J. G. \'Angy\'an and M. Marsman and G. Kresse},
Journal = {J. Chem. Phys.},
Pages = {054101},
Volume = {127},
Year = {2007}}
@misc{GerAngSavTou-JJJ-XX,
Author = {I. Gerber and J. G. \'Angy\'an and A. Savin and J. Toulouse},
Note = {in preparation},
Volume = {{}}}
@article{ghosh:2976,
Author = {Swapan K. Ghosh and Max Berkowitz},
Journal = {The Journal of Chemical Physics},
Keywords = {HYDRODYNAMICS; QUANTUM MECHANICS; FUNCTIONALS; CORRELATION FUNCTIONS; ELECTRONIC STRUCTURE; ELECTRON CORRELATION},
Number = {6},
Pages = {2976-2983},
Publisher = {AIP},
Title = {A classical fluid-like approach to the density-functional formalism of many-electron systems},
Url = {http://link.aip.org/link/?JCP/83/2976/1},
Volume = {83},
Year = {1985},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/83/2976/1}}
@article{GhoPar-JCP-85,
Author = {Swapan K. Ghosh and Robert G. Parr},
Journal = {The Journal of Chemical Physics},
Keywords = {ELECTRONIC STRUCTURE; FUNCTIONALS; DENSITY MATRIX; ATOMS; WAVE FUNCTIONS},
Number = {7},
Pages = {3307-3315},
Publisher = {AIP},
Title = {Density-determined orthonormal orbital approach to atomic energy functionals[sup a)]},
Url = {http://link.aip.org/link/?JCP/82/3307/1},
Volume = {82},
Year = {1985},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/82/3307/1}}
@article{GidPapGro-PRL-02,
Author = {N. I. Gidopoulos and P. G. Papaconstantinou and E. K. U. Gross},
Journal = {Phys. Rev. Lett.},
Pages = {033003},
Volume = {88},
Year = {2002}}
@article{GieBae-CPL-08,
Author = {K. J. H. Giesbertz and E. J. Baerends},
Journal = {Chem. Phys. Lett.},
Pages = {338},
Volume = {461},
Year = {2008}}
@article{GieBaeGri-PRL-08,
Author = {K. J. H. Giesbertz and E. J. Baerends and O. V. Gritsenko},
Journal = {Phys. Rev. Lett.},
Pages = {033004},
Volume = {101},
Year = {2008}}
@article{GieLee-JCP-13b,
Author = {{K. J. H. Giesbertz and R. van Leeuwen}},
Journal = {J. Chem. Phys.},
Pages = {104110},
Volume = {139},
Year = {2013}}
@article{GieLee-JCP-13,
Author = {{K. J. H. Giesbertz and R. van Leeuwen}},
Journal = {J. Chem. Phys.},
Pages = {104109},
Volume = {139},
Year = {2013}}
@article{GiePerGriBae-JCP-09,
Author = {K. J. H. Giesbertz and K. Pernal and O. V. Gritsenko and E. J. Baerends},
Journal = {J. Chem. Phys.},
Pages = {114104},
Volume = {130},
Year = {2009}}
@article{GilAda-CPL-96,
Author = {P. M. W Gill and R. D. Adamson},
Journal = {Chem. Phys. Lett.},
Pages = {105},
Volume = {{261}},
Year = {1996}}
@article{GilAdaPop-MP-96,
Author = {P. M. W. Gill and R. D. Adamson and J. A. Pople},
Journal = {Mol. Phys.},
Pages = {1005},
Volume = {88},
Year = {1996}}
@article{GilBesGil-JPCA-08,
Author = {A. T. B. Gilbert and N. A. Besley and P. M. W. Gill},
Journal = {J. Phys. Chem. A},
Pages = {13164},
Volume = {112},
Year = {2008}}
@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.},
Pages = {15},
Volume = {8},
Year = {2006}}
@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)},
Pages = {303},
Volume = {506},
Year = {2000}}
@article{GilOneBes-TCA-03,
Author = {P. M. W. Gill and Darragh O'Neill and N. A. Besley},
Journal = {Theor. Chim. Acc.},
Pages = {241},
Volume = {109},
Year = {2003}}
@article{GilOne-JCP-05,
Author = {P. M. W. Gill and D. P. O'Neill},
Journal = {J. Chem. Phys.},
Pages = {094110},
Volume = {122},
Year = {2005}}
@book{GilRicSpi-BOOK-96,
Address = {London},
Author = {W. R. Gilks and S. Richardson and D. J. Spiegelhalter},
Publisher = {Chapman \& Hall},
Title = {{Markov Chain Monte Carlo in Practice}},
Year = {1996}}
@article{Gil-RMP-63,
Author = {T. L. Gilbert},
Journal = {Rev. Mod. Phys.},
Pages = {491},
Title = {Interpretation of the Rapid Convergence of Correlation Wave Functions},
Volume = {{35}},
Year = {1963}}
@article{GinAssTou-MP-16,
Author = {E. Giner and R. Assaraf and J. Toulouse},
Doi = {http://dx.doi.org/./..},
Journal = {Mol. Phys.},
Pages = {910-920},
Title = {Quantum Monte Carlo with reoptimized perturbatively selected configuration-interaction wave functions},
Volume = {114},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/%EF%9B%9C%EF%98%B9.%EF%9B%9C%EF%98%B9%EF%99%80%EF%98%B9/%EF%98%B9%EF%98%B9%EF%98%BA%EF%98%BE%EF%99%80%EF%99%81%EF%98%BF%EF%98%BE.%EF%98%BA%EF%98%B9%EF%9B%9C%EF%98%BE.%EF%9B%9C%EF%9B%9C%EF%98%BC%EF%99%81%EF%98%BE%EF%98%BB%EF%98%B9}}
@article{GinPraFerAssSavTou-JCP-18,
Author = {Emmanuel Giner and Barth\'elemy Pradines and Anthony Fert\'e and Roland Assaraf and Andreas Savin and Julien Toulouse},
Date-Modified = {2019-05-13 20:54:49 +0200},
Journal = {J. Chem. Phys.},
Pages = {194301},
Title = {Curing Basis-Set Convergence Of Wave-Function Theory Using Density-Functional Theory: A Systematically Improvable Approach},
Volume = {149},
Year = {2018}}
@article{GinSceCaf-CJC-13,
Author = {E. Giner and A. Scemama and M. Caffarel},
Date-Modified = {2019-05-13 20:59:38 +0200},
Journal = {Can. J. Chem.},
Pages = {879},
Title = {Using Perturbatively Selected Configuration Interaction In Quantum Monte Carlo Calculations},
Volume = {91},
Year = {2013}}
@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},
Pages = {6835},
Volume = {103},
Year = {1999}}
@article{GisSniBae-CPC-99,
Author = {{S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends}},
Journal = {Comp. Phys. Comm.},
Pages = {119},
Volume = {118},
Year = {1999}}
@article{GisSniBae-JCP-95,
Author = {{S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends}},
Journal = {J. Chem. Phys.},
Pages = {9347},
Volume = {103},
Year = {1995}}
@article{GlePeaToz-JCTC-13,
Author = {J. D. Gledhill and M. J. G. Peach and D. J. Tozer},
Journal = {J. Chem. Theory Comput.},
Pages = {4414},
Volume = {9},
Year = {2013}}
@article{GluLev-JCP-07,
Author = {V. N. Glushkov and M. Levy},
Journal = {J. Chem. Phys.},
Pages = {174106},
Volume = {126},
Year = {2007}}
@article{GodDunHunJef-ACR-73,
Author = {{W. A. Goddard III, T. H. Dunning Jr., W. J. Hunt and P. J. Hay}},
Journal = {Acc. Chem. Res.},
Pages = {398},
Volume = {6},
Year = {1973}}
@article{GodOrl-JCP-99,
Author = {John D. Goddard and Galina Orlova},
Journal = {J. Chem. Phys.},
Number = {17},
Pages = {7705},
Title = {Density functional theory with fractionally occupied frontier orbitals and the instabilities of the Kohn--Sham solutions for defining diradical transition states: Ring-opening reactions},
Volume = {111},
Year = {1999}}
@article{God-SJMA-09,
Author = {B. D. Goddard},
Journal = {Siam J. Math. Anal.},
Pages = {77},
Volume = {41},
Year = {2009}}
@article{GoeGri-JCTC-11,
Author = {L. Goerigk and S. Grimme},
Journal = {J. Chem. Theory Comput.},
Pages = {291},
Volume = {7},
Year = {2011}}
@article{GoeGri-WIRE-14,
Author = {L. Goerigk and S. Grimme},
Journal = {WIREs Comput. Mol. Sci.},
Pages = {576},
Volume = {4},
Year = {2014}}
@incollection{GoeUmr-INC-00,
Address = {Dordrecht/New York},
Author = {S. Goedecker and C. J. Umrigar},
Booktitle = {Many-Electron Densities and Reduced Density Matrices},
Editor = {J. Cioslowski},
Pages = {165-181},
Publisher = {Kluwer Academic},
Year = {2000}}
@article{GoeUmr-PRL-98,
Author = {S. Goedecker and C. J. Umrigar},
Journal = {Phys. Rev. Lett.},
Pages = {866},
Volume = {81},
Year = {1998}}
@article{GolErnMoeSto-JCP-09,
Author = {E. Goll and M. Ernst and F. Moegle-Hofacker and H. Stoll},
Journal = {J. Chem. Phys.},
Pages = {234112},
Volume = {130},
Year = {2009}}
@article{GolLeiManMitWerSto-PCCP-08,
Author = {E. Goll and T. Leininger and F. R. Manby and A. Mitrushchenkov and H.-J. Werner and H. Stoll},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {3353},
Volume = {10},
Year = {2008}}
@article{GolSho-JPB-78,
Author = {A. Goldberg and B. W. Shore},
Journal = {J. Phys. B},
Pages = {3339},
Volume = {11},
Year = {1978}}
@article{GolStoThiSch-PRA-07,
Author = {E. Goll and H. Stoll and C. Thierfelder and P. Schwerdtfeger},
Journal = {Phys. Rev. A},
Pages = {032507},
Volume = {76},
Year = {2007}}
@article{GolWerSto-CP-08,
Author = {E. Goll and H.-J. Werner and H. Stoll},
Journal = {Chem. Phys.},
Pages = {257},
Volume = {346},
Year = {2008}}
@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.},
Pages = {276},
Volume = {329},
Year = {2006}}
@article{GolWerSto-PCCP-05,
Author = {Erich Goll and Hans-Joachim Werner and Hermann Stoll},
Date-Modified = {2019-05-13 20:48:05 +0200},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {3917},
Title = {A Short-Range Gradient-Corrected Density Functional In Long-Range Coupled-Cluster Calculations For Rare Gas Dimers},
Volume = {7},
Year = {2005}}
@article{GonHanKalHea-JCP-05,
Author = {V. Goncharov and J. Han and L. A. Kaledin and M. C. Heaven},
Journal = {J. Chem. Phys.},
Pages = {204311},
Volume = {122},
Year = {2005}}
@article{GonSch-PRL-99,
Author = {X. Gonze and M. Scheffler},
Journal = {Phys. Rev. Lett.},
Pages = {4416},
Volume = {82},
Year = {1999}}
@article{GorHeiLev-JMS-00,
Author = {A. G\"orling and H. H. Heinze and M. Levy},
Journal = {J. Mol. Struct. (Theochem)},
Pages = {271},
Volume = {501},
Year = {2000}}
@article{GorHelScuSilTou-MP-16,
Author = {Paola Gori-Giorgi and Trygve Helgaker and Gustavo Scuseria and Bernard Silvi and Julien Toulouse},
Doi = {http://dx.doi.org/./..},
Journal = {Molecular Physics},
Pages = {909},
Title = {Foreword for special issue of Molecular Physics in honour of Andreas Savin},
Volume = {114},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/%EF%9B%9C%EF%98%B9.%EF%9B%9C%EF%98%B9%EF%99%80%EF%98%B9/%EF%98%B9%EF%98%B9%EF%98%BA%EF%98%BE%EF%99%80%EF%99%81%EF%98%BF%EF%98%BE.%EF%98%BA%EF%98%B9%EF%9B%9C%EF%98%BE.%EF%9B%9C%EF%9B%9C%EF%98%BE%EF%98%B9%EF%98%BE%EF%98%BC%EF%98%BF}}
@article{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},
Pages = {1087},
Volume = {37},
Year = {1988}}
@article{Gor-JCP-05,
Author = {A. G\"orling},
Journal = {J. Chem. Phys.},
Pages = {062203},
Volume = {123},
Year = {2005}}
@article{GorLev-IJQC-95,
Author = {A. G\"orling and M. Levy},
Journal = {Int. J. Quantum Chem. Symp.},
Pages = {93},
Volume = {29},
Year = {1995}}
@article{GorLev-PRA-94,
Author = {A. G\"{o}rling and M. Levy},
Journal = {Phys. Rev. A},
Pages = {196},
Volume = {50},
Year = {1994}}
@article{GorLev-PRA-95,
Author = {A. G\"{o}rling and M. Levy},
Journal = {Phys. Rev. A},
Pages = {4493},
Volume = {52},
Year = {1995}}
@article{GorLev-PRB-93,
Author = {A. G\"{o}rling and M. Levy},
Journal = {Phys. Rev. B},
Pages = {13105},
Volume = {47},
Year = {1993}}
@article{GorPer-PRB-01,
Author = {P. Gori-Giorgi and J. P. Perdew},
Journal = {Phys. Rev. B},
Pages = {155102},
Volume = {{64}},
Year = {2001}}
@article{Gor-PRA-96,
Author = {A. G\"{o}rling},
Journal = {Phys. Rev. A},
Pages = {3912},
Volume = {54},
Year = {1996}}
@article{Gor-PRA-98,
Author = {A. G\"{o}rling},
Journal = {Phys. Rev. A},
Pages = {3433},
Volume = {57},
Year = {1998}}
@article{Gor-PRA-99,
Author = {A. G\"{o}rling},
Journal = {Phys. Rev. A},
Pages = {3359},
Volume = {59},
Year = {1999}}
@misc{Gor-PRIV-XX,
Author = {P. Gori-Giorgi},
Title = {private communication}}
@article{Gor-PRL-00,
Author = {A. G\"orling},
Journal = {Phys. Rev. Lett.},
Pages = {4229},
Volume = {85},
Year = {2000}}
@article{Gor-PRL-99,
Author = {A. G\"orling},
Journal = {Phys. Rev. Lett.},
Pages = {5459},
Volume = {83},
Year = {1999}}
@article{GorSacBac-PRB-00,
Author = {P. Gori-Giorgi and F. Sacchetti and G. B. Bachelet},
Journal = {Phys. Rev. B},
Pages = {7353},
Volume = {{61}},
Year = {2000}}
@article{GorSav-IJQC-09a,
Author = {P. Gori-Giorgi and A; Savin},
Journal = {Int. J. Quantum Chem.},
Pages = {1950},
Volume = {109},
Year = {2009}}
@article{GorSav-IJQC-09,
Author = {P. Gori-Giorgi and A; Savin},
Journal = {Int. J. Quantum Chem.},
Pages = {2410},
Volume = {109},
Year = {2009}}
@misc{GorSav-JJJ-XX,
Author = {P. Gori-Giorgi and A. Savin},
Note = {cond-mat/611324}}
@article{GorSav-JPCS-08,
Author = {P. Gori-Giorgi and A. Savin},
Journal = {J. Phys.: Conf. Ser.},
Pages = {012017},
Volume = {117},
Year = {2008}}
@article{GorSav-PM-06,
Author = {P. Gori-Giorgi and A. Savin},
Journal = {Phil. Mag.},
Pages = {2643},
Volume = {86},
Year = {2006}}
@article{GorSav-PRA-05,
Author = {P. Gori-Giorgi and A. Savin},
Journal = {Phys. Rev. A},
Pages = {032513},
Volume = {71},
Year = {2005}}
@article{GorSeiSav-PCCP-08,
Author = {P. Gori-Giorgi and M. Seidl and A. Savin},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {3440},
Volume = {10},
Year = {2008}}
@article{GorZie-PRB-02,
Author = {P. Gori-Giorgi and P. Ziesche},
Journal = {Phys. Rev. B},
Pages = {235116},
Volume = {{66}},
Year = {2002}}
@article{GouDob-JCP-13,
Author = {T. Gould and J. F. Dobson},
Journal = {J. Chem. Phys.},
Pages = {014103},
Volume = {138},
Year = {2013}}
@article{GouDob-PRB-11,
Author = {T. Gould and J. F. Dobson},
Journal = {Phys. Rev. B},
Pages = {241108},
Volume = {84},
Year = {2011}}
@article{Gou-JCP-12,
Author = {T. Gould},
Journal = {J. Chem. Phys.},
Pages = {111101},
Volume = {137},
Year = {2012}}
@article{GouMalSal-TCA-95,
Author = {A. Goursot and J. P. Malrieu and D. R. Salahub},
Journal = {Theor. Chim. Acta},
Pages = {225},
Volume = {91},
Year = {1995}}
@article{GouTouAngDob-JCTC-17,
Author = {Tim Gould and Julien Toulouse and J\'anos G. \'Angy\'an and John F. Dobson},
Doi = {10.1021/acs.jctc.7b00996},
Journal = {J. Chem. Theory Comput.},
Pages = {5829},
Title = {Casimir--Polder Size Consistency: A Constraint Violated by Some Dispersion Theories},
Volume = {13},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00996}}
@article{GouTou-PRA-14,
Author = {T. Gould and J. Toulouse},
Doi = {http://dx.doi.org/10.1103/PhysRevA.90.050502},
Journal = {Phys. Rev. A},
Pages = {050502(R)},
Title = {{Kohn-Sham potentials in exact density-functional theory at noninteger electron numbers}},
Volume = {90},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevA.90.050502}}
@article{GraCre-CPL-00,
Author = {J. Grafenstein and D. Cremer},
Journal = {Chem. Phys. Lett.},
Pages = {569},
Volume = {{316}},
Year = {2000}}
@article{GraCre-MP-05,
Author = {J. Gr\"afenstein and D. Cremer},
Journal = {Mol. Phys.},
Pages = {279},
Title = {{Development of a CAS-DFT method covering non-dynamical and dynamical electron correlation in a balanced way}},
Volume = {103},
Year = {2005}}
@article{GraCre-PCCP-00,
Author = {J. Gr\"afenstein and Dieter Cremer},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {2091},
Volume = {2},
Year = {2000}}
@article{GraFabTeaSmiBukDel-JCP-14,
Author = {{I. Grabowski, E. Fabiano, A. M. Teale, S. \'Smiga, A. Buksztel, and F. Della Sala}},
Journal = {J. Chem. Phys.},
Pages = {024113},
Volume = {141},
Year = {2014}}
@article{GraGro-CPL-95,
Author = {T. Grabo and E. K. U. Gross},
Journal = {Chem. Phys. Lett.},
Pages = {141},
Volume = {240},
Year = {1995}}
@article{GraHirIvaBar-JCP-02,
Author = {I. Grabowski and S. Hirata and S. Ivanov and R. J. Bartlett},
Journal = {J. Chem. Phys.},
Pages = {4415},
Volume = {116},
Year = {2002}}
@article{GraKraCre-JCP-04,
Author = {J. Gr\"afenstein and E. Kraka and D. Cremer},
Journal = {J. Chem. Phys.},
Pages = {524},
Volume = {120},
Year = {2004}}
@incollection{GraKreKurGro-INC-00,
Address = {Tokyo},
Author = {T. Grabo and T. Kreibich and S. Kurth and E. K. U. Gross},
Booktitle = {Strong Coulomb Correlation in Electronic Structure: Beyond the Local Density Approximation},
Editor = {V. Anisimov},
Publisher = {Gordon \& Breach},
Title = {Orbital functionals in density functional theory: the optimized effective potential method},
Year = {2000}}
@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},
Pages = {9861},
Volume = {113},
Year = {2009}}
@article{GraTeaFabSmiBukDel-MP-14,
Author = {{I. Grabowski, A. M. Teale, E. Fabiano, S. \'Smiga, A. Buksztel, and F. Della Sala}},
Journal = {Mol. Phys.},
Pages = {700},
Volume = {112},
Year = {2014}}
@article{GraTeaSmiBar-JCP-11,
Author = {I. Grabowski and A. M. Teale and S. \'Smiga and R. J. Bartlett},
Journal = {J. Chem. Phys.},
Pages = {114111},
Volume = {135},
Year = {2011}}
@article{GreCha-CPL-71,
Author = {F. Grein and T. C. Chang},
Journal = {Chem. Phys. Lett.},
Pages = {44},
Volume = {12},
Year = {1971}}
@article{GreHoPabKamMazSan-PRA-10,
Author = {L. Greenman and P. J. Ho and S. Pabst and E. Kamarchik and D. A. Mazziotti and R. Santra},
Journal = {Phys. Rev. A},
Pages = {023406},
Volume = {82},
Year = {2010}}
@article{GreRok-JCP-87,
Author = {L. Greengard and V. Rokhlin},
Journal = {J. Comput. Phys.},
Pages = {325},
Volume = {{73}},
Year = {1987}}
@article{GriAntEhrKri-JCP-10,
Author = {S. Grimme and J. Antony and S. Ehrlich and H. Krieg},
Journal = {J. Chem. Phys.},
Pages = {154104},
Title = {{A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu}},
Volume = {132},
Year = {2010}}
@article{Gri-CPL-96,
Author = {S. Grimme},
Journal = {Chem. Phys. Lett.},
Pages = {128},
Volume = {259},
Year = {1996}}
@article{GriGisGorBae-JCP-00,
Author = {{O. V. Gritsenko, S. J. A. van Gisbergen, A. G\"orling, and E. J. Baerends}},
Journal = {J. Chem. Phys.},
Pages = {8478},
Volume = {113},
Year = {2000}}
@article{Gri-JCC-04,
Author = {S. Grimme},
Journal = {J. Comput. Chem.},
Pages = {1463},
Volume = {25},
Year = {2004}}
@article{Gri-JCP-03,
Author = {S. Grimme},
Journal = {J. Chem. Phys.},
Pages = {9095},
Volume = {118},
Year = {2003}}
@article{Gri-JCP-06,
Author = {S. Grimme},
Journal = {J. Chem. Phys.},
Pages = {034108},
Title = {Semiempirical hybrid density functional with perturbative second-order correlation},
Volume = {124},
Year = {2006}}
@article{GriLeeBae-IJQC-96,
Author = {{O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends}},
Journal = {Int. J. Quantum Chem.: Quantum Chem. Symp.},
Pages = {1375},
Volume = {30},
Year = {1996}}
@article{GriLud-JPB-02,
Author = {G. F. Gribakin and J. Ludlow},
Journal = {J. Phys. B},
Pages = {339},
Volume = {35},
Year = {2002}}
@article{GriNee-JCP-07,
Author = {S. Grimme and F. Neese},
Journal = {J. Chem. Phys.},
Pages = {154116},
Volume = {127},
Year = {2007}}
@article{GriSchBae-JCP-97,
Author = {O. V. Gritsenko and P. R. T. Schipper and E. J. Baerends},
Journal = {J. Chem. Phys.},
Pages = {5007},
Volume = {107},
Year = {1997}}
@article{GriSie-JLMS-99,
Author = {M. Grisemer and H. Siedentop},
Journal = {J. London Math. Soc.},
Pages = {490},
Volume = {60},
Year = {1999}}
@article{GriSto-JCP-69,
Author = {R. Grimm and R. G. Storer},
Journal = {J. Comput. Phys.},
Pages = {230},
Volume = {4},
Year = {1969}}
@article{GriSto-JCP-71,
Author = {R. Grimm and R. G. Storer},
Journal = {J. Comput. Phys.},
Pages = {134},
Title = {{Monte-Carlo solution of Schr\"odinger's equation}},
Volume = {7},
Year = {1971}}
@article{GriWal-JCP-99,
Author = {S. Grimme and M. Waletzke},
Journal = {J. Chem. Phys.},
Number = {13},
Pages = {5645},
Title = {{A combination of Kohn-Sham density functional theory and multi-reference configuration interaction methods}},
Volume = {111},
Year = {1999}}
@article{GroDre-ZPA-81,
Author = {E. K. U. Gross and R. M. Dreizler},
Journal = {Z. Phys. A},
Pages = {103},
Volume = {302},
Year = {1981}}
@article{GroKoh-PRL-85,
Author = {E. K. U. Gross and W. Kohn},
Journal = {Phys. Rev. Lett.},
Pages = {2850},
Volume = {55},
Year = {1985}}
@article{GroOliKoh-PRA-88,
Author = {E. K. U. Gross and L. N. Olivieria and W. Kohn},
Journal = {Phys. Rev. A},
Pages = {2809},
Volume = {37},
Year = {1988}}
@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.},
Pages = {472},
Volume = {86},
Year = {2001}}
@book{GroRunHei-BOOK-91,
Address = {Bristol},
Author = {E. K. U. Gross and E. Runge and O. Heinonen},
Publisher = {Verlag Adam Hilger},
Title = {Many-particle theory},
Year = {1991}}
@article{GruGriBae-JCP-02,
Author = {M. Gr\"uning and O. V. Gritsenko and E. J. Baerends},
Journal = {J. Chem. Phys.},
Pages = {6435},
Volume = {116},
Year = {2002}}
@article{GruMarGon-CMS-11,
Author = {M. Gr\"uning and A. Marini and X. Gonze},
Journal = {Comput. Mater. Sci.},
Pages = {2148},
Volume = {50},
Year = {2011}}
@article{GruMarGon-NL-09,
Author = {M. Gr\"uning and A. Marini and X. Gonze},
Journal = {Nano Lett.},
Pages = {2820},
Volume = {9},
Year = {2009}}
@article{GruMarHarSchKre-JCP-09,
Author = {Andreas Gr\"uneis and Martijn Marsman and Judith Harl and Laurids Schimka and Georg Kresse},
Journal = {J. Chem. Phys.},
Pages = {154115},
Volume = {131},
Year = {2009}}
@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},
Journal = {Phys. Rev. B},
Pages = {205327},
Title = {Quantum Monte Carlo study of composite fermions in quantum dots: The effect of Landau-level mixing},
Volume = {72},
Year = {2005}}
@article{GunJonLun-PRB-79,
Author = {O. Gunnarsson and M. Jonson and B. I. Lundqvist},
Journal = {Phys. Rev. B},
Pages = {3136},
Volume = {{20}},
Year = {1979}}
@article{GunLun-PRB-76,
Author = {O. Gunnarsson and B. I. Lundqvist},
Journal = {Phys. Rev. B},
Pages = {4274},
Title = {Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism},
Volume = {{13}},
Year = {1976}}
@article{GusHenSor-JCP-08,
Author = {G. E. Scuseria and T. M. Henderson and D. C. Sorensen},
Journal = {J. Chem. Phys.},
Pages = {231101},
Volume = {129},
Year = {2008}}
@article{GusMalLinRoo-TCA-04,
Author = {Sergey Gusarov and P.-A. Malmqvist and Roland Lindh and B. O. Roos},
Journal = {Theor. Chim. Acc.},
Pages = {84},
Volume = {112},
Year = {2004}}
@misc{GutSav-JJJ-XX,
Author = {C. Gutl\'e and A. Savin},
Title = {in preparation},
Volume = {{}}}
@article{GutSav-PRA-07,
Author = {C. Gutl\'e and A. Savin},
Journal = {Phys. Rev. A},
Pages = {032519},
Title = {Orbital spaces and density-functional theory},
Volume = {75},
Year = {2007}}
@phdthesis{Gut-THESIS-03,
Author = {C. Gutl\'e},
School = {Universit\'e Paris 7},
Title = {Espaces orbitalaires et th\'eorie de la fonctionnelle de la densit\'e},
Type = {Th\`ese de doctorat},
Year = {2003}}
@article{HahSchBec-PRB-05,
Author = {P. H. Hahn and W. G. Schmidt and F. Bechstedt},
Journal = {Phys. Rev. B},
Pages = {245425},
Volume = {72},
Year = {2005}}
@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.},
Pages = {437},
Volume = {302},
Year = {1999}}
@book{HamLesRey-BOOK-94,
Address = {Singapore},
Author = {B. L. Hammond and W. A. Lester, Jr. and P. J. Reynolds},
Publisher = {World Scientific},
Title = {Monte Carlo Methods in Ab Initio Quantum Chemistry},
Year = {1994}}
@article{HanBou-MP-79,
Author = {A. E. Hansen and T. D. Bouman},
Journal = {Mol. Phys.},
Pages = {1713},
Volume = {37},
Year = {1979}}
@article{HarHanBou-JCP-89,
Author = {R. A. Harris and A. E. Hansen and T. D. Bouman},
Journal = {J. Chem. Phys.},
Pages = {5856},
Volume = {91},
Year = {1989}}
@article{Har-IJQC-80,
Author = {J. E. Harriman},
Journal = {Int. J. Quantum. Chem.},
Pages = {689},
Volume = {17},
Year = {1980}}
@article{HarIri-IJQC-06,
Author = {J. A. W. Harkless and K. K. Irikura},
Journal = {Int. J. Quantum. Chem.},
Pages = {2373},
Volume = {106},
Year = {2006}}
@article{Har-JCP-69,
Author = {R. A. Harris},
Journal = {J. Chem. Phys.},
Pages = {3947},
Volume = {50},
Year = {1969}}
@article{HarJon-JPF-74,
Author = {Harris, J. and Jones, R. O.},
Journal = {J. Phys. F},
Pages = {1170-1186},
Title = {The surface energy of a bounded electron gas-solid},
Volume = {4},
Year = {1974}}
@article{HarKre-PRB-08,
Author = {Judith Harl and Georg Kresse},
Doi = {10.1103/PhysRevB.77.045136},
Journal = {Phys. Rev. B.},
Keywords = {ab initio calculations; argon; binding energy; density functional theory; dissociation energies; hydrogen; krypton; lattice constants; neon; nitrogen; oxygen; RPA calculations},
Pages = {045136},
Title = {Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory},
Volume = {77},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.77.045136}}
@article{HarKre-PRL-09,
Author = {Judith Harl and Georg Kresse},
Journal = {Phys. Rev. Lett.},
Pages = {056401},
Volume = {103},
Year = {2009}}
@article{Har-PRA-84,
Author = {J. Harris},
Journal = {Phys. Rev. A},
Pages = {1648},
Volume = {{29}},
Year = {1984}}
@article{HarSchKre-PRB-10,
Author = {J. Harl and L. Schimka and G. Kresse},
Journal = {Phys. Rev. B},
Pages = {115126},
Volume = {81},
Year = {2010}}
@article{Has-B-70,
Author = {W. K. Hastings},
Journal = {Biometrika},
Pages = {97},
Title = {{Monte Carlo sampling methods using Markov chains and their applications}},
Volume = {57},
Year = {1970}}
@article{HatSasNakPet-PTP-08,
Author = {Naomichi Hatano and Keita Sasada and Hiroaki Nakamura and Tomio Petrosky},
Journal = {Prog. Theor. Phys.},
Pages = {187},
Title = {Some Properties of the Resonant State in Quantum Mechanics and Its Computation},
Volume = {119},
Year = {2008}}
@article{HauKlo-JCP-12,
Author = {Haunschild, Robin and Klopper, Wim},
Journal = {J. Chem. Phys.},
Number = {16},
Pages = {164102},
Title = {New accurate reference energies for the G2/97 test set},
Volume = {136},
Year = {2012}}
@article{HauKlo-TCA-12,
Author = {Haunschild, Robin and Klopper, Wim},
Journal = {Theor. Chem. Acc.},
Pages = {1112},
Volume = {131},
Year = {2012}}
@article{HauKlo-TCA-12-err,
Author = {Haunschild, Robin and Klopper, Wim},
Journal = {Theor. Chem. Acc.},
Pages = {1306},
Volume = {132},
Year = {2013}}
@article{HeaRicOumLee-CPL-94,
Author = {M. Head-Gordon and R. J. Rico and M. Oumi and T. J. Lee},
Journal = {Chem. Phys. Lett.},
Pages = {21},
Volume = {219},
Year = {1994}}
@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.},
Pages = {184308},
Volume = {139},
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},
Date-Modified = {2019-05-13 20:52:17 +0200},
Journal = {J. Chem. Phys.},
Pages = {224108},
Title = {Density Matrix Renormalization Group With Efficient Dynamical Electron Correlation Through Range Separation},
Volume = {142},
Year = {2015}}
@article{Hed-PR-65,
Author = {L. Hedin},
Journal = {Phys. Rev.},
Pages = {A 796},
Volume = {{139}},
Year = {1965}}
@misc{HedTouJen-ARX-17,
Author = {E. D. Hedeg{\aa}rd and J. Toulouse and H. J. Aa. Jensen},
Date-Modified = {2019-05-13 20:52:26 +0200},
Note = {arXiv:1711.03882},
Title = {Multiconfigurational Short-Range Density-Functional Theory For Open-Shell Systems}}
@article{HedTouJen-JCP-18,
Author = {Erik Donovan Hedeg{\aa}rd and Julien Toulouse and Hans J{\o}rgen Aagaard Jensen},
Date-Modified = {2019-05-13 20:52:34 +0200},
Doi = {10.1063/1.5013306},
Journal = {J. Chem. Phys.},
Pages = {214103},
Title = {Multiconfigurational Short-Range Density-Functional Theory For Open-Shell Systems},
Volume = {148},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5013306}}
@article{HehStePop-JCP-69,
Author = {W. J. Hehre and R. F. Stewart and J. A. Pople},
Journal = {J. Chem. Phys.},
Pages = {2657},
Volume = {51},
Year = {1969}}
@article{HelBar-JCP-10,
Author = {Maria Hellgren and Ulf von Barth},
Journal = {J. Chem. Phys.},
Pages = {044101},
Volume = {132},
Year = {2010}}
@article{HelBar-PRB-07,
Author = {Maria Hellgren and Ulf von Barth},
Doi = {10.1103/PhysRevB.76.075107},
Journal = {Phys. Rev. B},
Keywords = {density functional theory; exchange interactions (electron); splines (mathematics); excitons; nanostructured materials},
Pages = {075107},
Title = {Correlation potential in density functional theory at the GWA level: Spherical atoms},
Volume = {76},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.76.075107}}
@article{HelBar-PRB-08,
Author = {M. Hellgren and U. von Barth},
Journal = {Phys. Rev. B},
Pages = {115107},
Volume = {78},
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},
Pages = {165110},
Volume = {91},
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},
Journal = {Chem. Rev.},
Pages = {543},
Title = {Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations},
Volume = {112},
Year = {2012}}
@article{HelGasIss-PRB-03,
Author = {Slimane Hellal and Jean-Georges Gasser and Arezki Issolah},
Journal = {Phys. Rev. B},
Keywords = {Monte Carlo methods; electron gas; dielectric function; exchange interactions (electron); electron correlations},
Number = {9},
Pages = {094204},
Publisher = {APS},
Title = {Static local-field correction from Monte Carlo studies of the homogeneous electron gas},
Volume = {68},
Year = {2003}}
@book{HelJorOls-BOOK-02,
Address = {Chichester},
Author = {T. Helgaker and Poul J{\o}rgensen and Jeppe Olsen},
Publisher = {Wiley},
Title = {Molecular Electronic-Structure Theory},
Year = {2002}}
@book{HelJorOls-BOOK-16,
Author = {T. Helgaker and Poul J{\o}rgensen and Jeppe Olsen},
Publisher = {Wiley-Blackwell},
Title = {Density--Functional Theory: A Convex Treatment},
Year = {2016}}
@article{HelKloKocNog-JCP-97,
Author = {T. Helgaker and W. Klopper and H. Koch and J. Noga},
Journal = {J. Chem. Phys.},
Pages = {9639},
Volume = {106},
Year = {1997}}
@article{HelRohGro-JCP-12,
Author = {M. Hellgren and D. R. Rohr and E. K. U. Gross},
Journal = {J. Chem. Phys.},
Pages = {034106},
Volume = {136},
Year = {2012}}
@article{Hel-TALK-XX,
Note = {{T. Helgaker, {\it Time-Independent Molecular Properties}, \url{http://folk.uio.no/helgaker/pres.html}}}}
@article{HenBar-PRA-04,
Author = {Thomas M. Henderson and Rodney J. Bartlett},
Eid = {022512},
Journal = {Physical Review A (Atomic, Molecular, and Optical Physics)},
Keywords = {quantum chemistry; electron correlations; wave functions},
Number = {2},
Numpages = {12},
Pages = {022512},
Publisher = {APS},
Title = {Short-range corrections to the correlation hole},
Url = {http://link.aps.org/abstract/PRA/v70/e022512},
Volume = {70},
Year = {2004},
Bdsk-Url-1 = {http://link.aps.org/abstract/PRA/v70/e022512}}
@article{HenIzmScuSav-JCP-07,
Author = {T. M. Henderson and A. F. Izmaylov and G. E. Scuseria and A. Savin},
Journal = {J. Chem. Phys.},
Pages = {221103},
Volume = {127},
Year = {2007}}
@article{HenIzmScuSav-JCTC-08,
Author = {T. M. Henderson and A. F. Izmaylov and G. E. Scuseria and A. Savin},
Journal = {J. Chem. Theory Comput.},
Pages = {1254},
Volume = {4},
Year = {2008}}
@article{HenScu-MP-10,
Author = {T. M. Henderson and G. E. Scuseria},
Journal = {Mol. Phys.},
Pages = {2511},
Volume = {108},
Year = {2010}}
@book{Her-BOOK-66,
Address = {New York},
Author = {G. Herzberg},
Publisher = {van Nostrand Reinhold},
Title = {Molecular spectroscopy and molecular structure; Electronic spectra end electronic structure of polyatomic molecules, vol. III},
Year = {1966}}
@article{HerSch-PRL-08,
Author = {Andreas Hermann and Peter Schwerdtfeger},
Journal = {Phys. Rev. Lett.},
Pages = {183005},
Volume = {101},
Year = {2008}}
@article{HesGor-MP-10,
Author = {A. He{\ss}elmann and A. G\"orling},
Journal = {Mol. Phys.},
Pages = {359},
Volume = {108},
Year = {2010}}
@article{HesGor-PRL-11,
Author = {A. He{\ss}elmann and A. G\"orling},
Journal = {Phys. Rev. Lett.},
Pages = {093001},
Volume = {106},
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.},
Pages = {054102},
Volume = {127},
Year = {2007}}
@article{HesJan-CPL-03,
Author = {A. He{\ss}elmann and G. Jansen},
Journal = {Chem. Phys. Lett.},
Pages = {778},
Volume = {367},
Year = {2003}}
@article{HesJanSch-JCP-05,
Author = {A. He{\ss}elmann and G. Jansen and M. Sch\"utz},
Journal = {J. Chem. Phys.},
Pages = {014103},
Volume = {122},
Year = {2005}}
@article{Hes-JCP-11,
Author = {A. He{\ss}elmann},
Journal = {J. Chem. Phys.},
Pages = {204107},
Volume = {134},
Year = {2011}}
@article{Hes-PCCP-06,
Author = {A. He{\ss}elmann},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {563},
Volume = {8},
Year = {2006}}
@article{HetSchStoWer-JCP-00,
Author = {G. Hetzer and M. Sch\"utz and H. Stoll and H.-J. Werner},
Journal = {J. Chem. Phys.},
Pages = {9443},
Volume = {113},
Year = {2000}}
@article{HeyPerScuMar-JCP-05,
Author = {J. Heyd and J. E. Peralta and G. E. Scuseria and R. L. Martin},
Journal = {J. Chem. Phys.},
Pages = {174101},
Volume = {{123}},
Year = {2005}}
@article{HeyScuErn-JCP-03,
Author = {J. Heyd and G. E. Scuseria and M. Ernzerhof},
Journal = {J. Chem. Phys.},
Pages = {8207},
Volume = {{118}},
Year = {2003}}
@article{HeyScu-JCP-04b,
Author = {J. Heyd and G. E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {1187},
Volume = {{121}},
Year = {2004}}
@article{HeyScu-JCP-04,
Author = {J. Heyd and G. E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {7274},
Volume = {{120}},
Year = {2004}}
@article{HibHumByrLen-JCP-94,
Author = {{P. C. Hiberty S. Humbel, C. P. Byrman and J. H. van Lenthe}},
Journal = {J. Chem. Phys.},
Pages = {5969},
Volume = {101},
Year = {1994}}
@article{HibHum-JCP-94,
Author = {P. C. Hiberty and S. Humbel and P. Archirel},
Journal = {J. Chem. Phys.},
Pages = {11697},
Volume = {98},
Year = {1994}}
@article{HibSha-JComChem-07,
Author = {P. C. Hiberty and S. Shaik},
Journal = {J. Comput. Chem.},
Pages = {137},
Volume = {28},
Year = {2007}}
@article{HibSha-TCA-02,
Author = {P. C. Hiberty and S. Shaik},
Journal = {Theor. Chem. Acc.},
Pages = {255},
Volume = {108},
Year = {2002}}
@article{Hil-JCP-85,
Author = {R. N. Hill},
Journal = {J. Chem. Phys.},
Pages = {1173},
Volume = {83},
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.},
Pages = {194105},
Volume = {131},
Year = {2009}}
@article{HilSucFei-PRA-78,
Author = {J. Hiller and J. Sucher and G. Feinberg},
Journal = {Phys. Rev. A},
Pages = {2399},
Volume = {18},
Year = {1978}}
@article{HirHea-CPL-99,
Author = {So Hirata and Martin Head-Gordon},
Journal = {Chem. Phys. Lett.},
Pages = {291},
Volume = {314},
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.},
Pages = {1635},
Volume = {115},
Year = {2001}}
@article{HirIvaGraBar-JCP-02,
Author = {S. Hirata and S. Ivanov and I. Grabowski and R. J. Bartlett},
Journal = {J. Chem. Phys.},
Pages = {6468},
Volume = {116},
Year = {2002}}
@article{Hir-JCP-05,
Author = {S. Hirata},
Journal = {J. Chem. Phys.},
Pages = {026101},
Volume = {123},
Year = {2005}}
@article{HirNogSug-PRB-15,
Author = {D. Hirose and Y. Noguchi and O. Sugino},
Journal = {Phys. Rev. B},
Pages = {205111},
Volume = {91},
Year = {2015}}
@article{HocHinBon-EPJST-14,
Author = {D. Hochstuhl and C. M. Hinz and M. Bonitz},
Journal = {Eur. Phys. J Spec. Top.},
Pages = {177},
Volume = {223},
Year = {2014}}
@article{HohKoh-PR-64,
Author = {P. Hohenberg and W. Kohn},
Journal = {Phys. Rev.},
Pages = {B 864},
Title = {Inhomogeneous Electron Gas},
Volume = {{136}},
Year = {1964}}
@article{HolAraSin-PRB-79,
Author = {A. Holas and P. K. Aravind and K. S. Singwi},
Journal = {Phys. Rev. B},
Pages = {4912},
Volume = {{20}},
Year = {1979}}
@article{HolBar-PRB-98,
Author = {B. Holm and U. von Barth},
Journal = {Phys. Rev. B},
Pages = {2108},
Volume = {{57}},
Year = {1998}}
@incollection{Hol-INC-87,
Address = {New York},
Author = {A. Holas},
Booktitle = {Strongly Coupled Plasma Physics},
Editor = {F. J. Rogers and H. E. Dewitt},
Pages = {463-482},
Publisher = {Plenum},
Year = {1987}}
@incollection{Hol-INC-91,
Address = {New York},
Author = {A. Holas},
Booktitle = {Electronic Structure of Solids},
Editor = {P. Ziesche},
Pages = {6-11},
Publisher = {Nova Science},
Year = {1991}}
@article{HolPeg-JCP-18,
Author = {J. W. Hollett and N. Pegoretti},
Journal = {J. Chem. Phys.},
Pages = {164111},
Volume = {148},
Year = {2018}}
@article{Hol-SA-63,
Author = {J. M. Hollas},
Journal = {Spectrochim. Acta},
Pages = {1425},
Volume = {19},
Year = {1963}}
@article{HuaFilUmr-JCP-98,
Author = {C.-J. Huang and C. Filippi and C. J. Umrigar},
Journal = {J. Chem. Phys.},
Pages = {8838},
Volume = {{108}},
Year = {1998}}
@article{HuaUmrNig-JCP-97,
Author = {Chien-Jung Huang and C. J. Umrigar and M. P. Nightingale},
Journal = {J. Chem. Phys.},
Pages = {3007},
Volume = {{107}},
Year = {1997}}
@book{HubHer-BOOK-79,
Author = {K. P. Huber and G. Herzberg},
Publisher = {van Nostrand Reinhold Company},
Title = {Molecular Spectra and Molecular Structure - IV. Constants of Diatomic Molecules},
Year = {1979}}
@article{hubac:8779,
Author = {Ivan Hubac and Jiri Pittner and Petr Carsky},
Journal = {The Journal of Chemical Physics},
Keywords = {coupled cluster calculations; error correction},
Number = {20},
Pages = {8779-8784},
Publisher = {AIP},
Title = {Size-extensivity correction for the state-specific multireference Brillouin--Wigner coupled-cluster theory},
Url = {http://link.aip.org/link/?JCP/112/8779/1},
Volume = {112},
Year = {2000},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/112/8779/1}}
@article{Hub-PRSL-58,
Author = {J. Hubbard},
Journal = {Proc. R. Soc. London, Ser. A},
Pages = {336},
Volume = {{243}},
Year = {1958}}
@article{HueGri-CP-08,
Author = {Robert Huenerbein and Stefan Grimme},
Journal = {Chem. Phys.},
Pages = {362},
Volume = {343},
Year = {2008}}
@misc{HuiCas-ARX-10,
Author = {M. Huix-Rotllant and M. E. Casida},
Note = {\url{http://arxiv.org/abs/1008.1478}},
Title = {Formal Foundations of Dressed Time-Dependent Density-Functional Theory for Many-Electron Excitations}}
@phdthesis{Hui-THESIS-11,
Author = {M. Huix-Rotllant},
School = {Universit\'e de Grenoble},
Title = {Improved correlation kernels for linear-response time-dependent density-functional theory},
Type = {{PhD thesis}},
Year = {2011}}
@article{IchUts-PRB-81,
Author = {S. Ichimaru and K. Utsumi},
Journal = {Phys. Rev. B},
Pages = {7385},
Volume = {{24}},
Year = {1981}}
@article{IikTsuYanHir-JCP-01,
Author = {H. Iikura and T. Tsuneda and T. Yanai and K. Hirao},
Journal = {J. Chem. Phys.},
Pages = {3540},
Volume = {{115}},
Year = {2001}}
@article{IkaNak-JCP-12,
Author = {Yasuhiro Ikabata1 and Hiromi Nakai},
Journal = {J. Chem. Phys.},
Pages = {124106},
Volume = {137},
Year = {2012}}
@article{Inu-BCSJ-60,
Author = {K. Inuzuka},
Journal = {Bull. Chem. Soc. Jpn.},
Pages = {678},
Volume = {33},
Year = {1960}}
@article{IreHenScu-JCP-11,
Author = {R. M. Irelan and T. M. Henderson and G. E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {094105},
Volume = {135},
Year = {2011}}
@article{Ish-CPL-89,
Author = {I. Ishida},
Journal = {Chem. Phys. Lett.},
Pages = {217},
Volume = {158},
Year = {1989}}
@article{Har-IJQC-85,
Author = {K. Ishida},
Journal = {Int. J. Quantum. Chem.},
Pages = {349},
Volume = {28},
Year = {1985}}
@article{Har-IJQC-86,
Author = {K. Ishida},
Journal = {Int. J. Quantum. Chem.},
Pages = {543},
Volume = {30},
Year = {1986}}
@article{Ism-PRB-10,
Author = {S. Ismail-Beigi},
Journal = {Phys. Rev. B},
Pages = {195126},
Volume = {81},
Year = {2010}}
@article{ivanov:10262,
Author = {Stanislav Ivanov and Kieron Burke and Mel Levy},
Journal = {The Journal of Chemical Physics},
Keywords = {density functional theory; perturbation theory; wave functions},
Number = {21},
Pages = {10262-10268},
Publisher = {AIP},
Title = {Exact high-density limit of correlation potential for two-electron density},
Url = {http://link.aip.org/link/?JCP/110/10262/1},
Volume = {110},
Year = {1999},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/110/10262/1}}
@article{IvaHirBar-JCP-02,
Author = {S. Ivanov and S. Hirata and R. J. Bartlett},
Journal = {J. Chem. Phys.},
Pages = {1269},
Volume = {116},
Year = {2002}}
@article{IvaHirBar-PRL-99,
Author = {S. Ivanov and S. Hirata and R. J. Bartlett},
Journal = {Phys. Rev. Lett.},
Pages = {5455},
Volume = {83},
Year = {1999}}
@article{IvaHirGraBar-JCP-03,
Author = {S. Ivanov and S. Hirata and I. Grabowski and R. J. Bartlett},
Journal = {J. Chem. Phys.},
Pages = {461},
Volume = {118},
Year = {2003}}
@article{IvaLev-JCP-02,
Author = {Stanislav Ivanov and Mel Levy},
Journal = {J. Chem. Phys.},
Pages = {6924},
Title = {Accurate correlation potentials from integral formulation of density functional perturbation theory},
Volume = {116},
Year = {2002}}
@article{ivanov:7087,
Author = {Stanislav Ivanov and Mel Levy},
Journal = {The Journal of Chemical Physics},
Keywords = {ground states; HF calculations; perturbation theory},
Number = {14},
Pages = {7087-7093},
Publisher = {AIP},
Title = {Connections between ground-state energies from optimized-effective potential exchange-only and Hartree--Fock methods},
Url = {http://link.aip.org/link/?JCP/119/7087/1},
Volume = {119},
Year = {2003},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/119/7087/1}}
@article{IvaLev-JPCA-98,
Author = {Stanislav Ivanov and Mel Levy},
Journal = {J. Phys. Chem. A},
Pages = {3151},
Volume = {102},
Year = {1998}}
@article{ivanov:6280,
Author = {Stanislav Ivanov and Roberto Lopez-Boada and Andreas Gorling and Mel Levy},
Journal = {The Journal of Chemical Physics},
Keywords = {Fourier transforms; wave functions; density functional theory},
Number = {15},
Pages = {6280-6286},
Publisher = {AIP},
Title = {Closed-form expression relating the second-order component of the density functional theory correlation energy to its functional derivative},
Url = {http://link.aip.org/link/?JCP/109/6280/1},
Volume = {109},
Year = {1998},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/109/6280/1}}
@phdthesis{Iva-THESIS-97,
Author = {S. Ivanov},
School = {Tulane University},
Title = {Correlation energies and pointwise identity for the DFT correlation potential in high-density scaling limit},
Year = {1997}}
@article{IzmStaScuDav-JCP-07,
Author = {A. F. Izmaylov and V. N. Staroverov and G. E. Scuseria and E. R. Davidson},
Journal = {J. Chem. Phys.},
Pages = {084113},
Volume = {127},
Year = {2007}}
@article{JacDucBla-JCTC-15,
Author = {D. Jacquemin and I. Duchemin and X. Blase},
Journal = {J. Chem. Theory Comput.},
Pages = {3290},
Volume = {11},
Year = {2015}}
@article{JacPerCioAda-JCC-08,
Author = {D. Jacquemin and E. A. Perp\`ete and I. Ciofini and C. Adamo},
Journal = {J. Comput. Chem.},
Pages = {921},
Volume = {29},
Year = {2008}}
@article{JacPerScaFriKobAda-JCP-07,
Author = {D. Jacquemin and E. A. Perp\`ete and G. Scalmani and M. J. Frisch and R. Kobayashi and C. Adamo},
Journal = {J. Chem. Phys.},
Pages = {144105},
Volume = {126},
Year = {2007}}
@article{JacWatPerAda-JCTC-09,
Author = {D. Jacquemin and V. Wathelet and E. A. Perp\'ete and C. Adamo},
Journal = {J. Chem. Theory Comput.},
Pages = {2420},
Volume = {5},
Year = {2009}}
@article{JamCasSal-JCP-96,
Author = {C. Jamorski and M. E. Casida and D. R. Salahub},
Journal = {J. Chem. Phys.},
Pages = {5134},
Volume = {104},
Year = {1996}}
@article{JanHenScu-JCP-09b,
Author = {B. G. Janesko and T. M. Henderson and G. E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {034110},
Volume = {131},
Year = {2009}}
@article{JanHenScu-JCP-09,
Author = {B. G. Janesko and T. M. Henderson and G. E. Scuseria},
Date-Modified = {2019-05-13 20:42:40 +0200},
Journal = {J. Chem. Phys.},
Pages = {081105},
Title = {Long-Range-Corrected Hybrids Including Random Phase Approximation Correlation},
Volume = {130},
Year = {2009}}
@article{JanLiuAng-JCP-10,
Author = {G. Jansen and R.-F. Liu and J. G. \'Angyan},
Journal = {J. Chem. Phys.},
Pages = {154106},
Volume = {133},
Year = {2010}}
@article{Jan-NC-62,
Author = {B. Jancovici},
Journal = {Nuovo Cimento},
Pages = {428},
Volume = {XXV},
Year = {1962}}
@article{Jan-PRB-78,
Author = {J. F. Janak},
Journal = {Phys. Rev. B},
Pages = {7165},
Volume = {18},
Year = {1978}}
@article{JanScu-JCP-09,
Author = {B. G. Janesko and G. E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {154106},
Volume = {131},
Year = {2009}}
@article{JanScu-PCCP-09,
Author = {B. G. Janesko and G. E. Scuseria},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {9677},
Volume = {11},
Year = {2009}}
@article{JarDav-PRA-98,
Author = {A. A. Jarzecki and E. R. Davidson},
Journal = {Phys. Rev. A},
Pages = {1902},
Title = {Ground-state energies of isoelectronic atomic series from density-functional theory: Exploring the accuracy of density functionals},
Volume = {{58}},
Year = {1998}}
@article{JenAgr-CP-86,
Author = {H. J. Aa. Jensen and H. Agren},
Journal = {Chem. Phys.},
Pages = {229},
Volume = {104},
Year = {1986}}
@article{JenAgr-CPL-84,
Author = {H. J. Aa. Jensen and H. Agren},
Journal = {Chem. Phys. Lett.},
Pages = {140},
Volume = {110},
Year = {1984}}
@article{JenBun-JCP-88,
Author = {P. Jensen and P. R. Bunker},
Date-Modified = {2019-05-28 22:43:17 +0200},
Journal = {J. Chem. Phys.},
Pages = {1327},
Title = {The potential surface and stretching frequencies of X3B1 methylene (CH2) determined from experiment using the Morse oscillator-rigid bender internal dynamics Hamiltonian.},
Volume = {89},
Year = {1988}}
@article{JenDyaSauFae-JCP-96,
Author = {H. J. Aa. Jensen and K. G. Dyall and T. Saue and K. F{\ae}gri},
Journal = {J. Chem. Phys.},
Pages = {4083},
Volume = {104},
Year = {1996}}
@incollection{Jen-INC-94,
Address = {New York},
Author = {H. J. Aa. Jensen},
Booktitle = {Relativistic and Electron Correlation Effects in Molecules and Solids},
Editor = {G. L. Malli},
Pages = {179},
Publisher = {Plenum},
Year = {1994}}
@article{JenJorAgr-JCP-87,
Author = {H. J. Aa. Jensen and P. Jorgensen and H. Agren},
Journal = {J. Chem. Phys.},
Pages = {451},
Volume = {{87}},
Year = {1987}}
@article{JenJorAgrOls-JCP-88,
Author = {H. J. Aa. Jensen and P. J{\o}rgensen and H. Agren and J. Olsen},
Journal = {J. Chem. Phys.},
Pages = {3834},
Volume = {{88}},
Year = {1988}}
@article{JenJor-JCP-84,
Author = {H. J. Aa. Jensen and P. J{\o}rgensen},
Journal = {J. Chem. Phys.},
Pages = {1204},
Volume = {{80}},
Year = {1984}}
@article{JiaEng-JCP-07,
Author = {Hong Jiang and Eberhard Engel},
Doi = {10.1063/1.2795707},
Journal = {J. Chem. Phys.},
Keywords = {density functional theory; eigenvalues and eigenfunctions; ground states; ionisation potential; orbital calculations; perturbation theory; potential energy functions},
Pages = {184108},
Title = {Random-phase-approximation-based correlation energy functionals: Benchmark results for atoms},
Volume = {127},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2795707}}
@article{JieNorSer-JCP-05,
Author = {A. Jiemchooroj and P. Norman and Bo E. Sernelius},
Journal = {J. Chem. Phys.},
Pages = {124312},
Volume = {123},
Year = {2005}}
@article{JieNorSer-JCP-06,
Author = {A. Jiemchooroj and P. Norman and Bo E. Sernelius},
Journal = {J. Chem. Phys.},
Pages = {124306},
Volume = {125},
Year = {2006}}
@article{JohBec-JCP-05b,
Author = {E. R. Johnson and A. D. Becke},
Journal = {J. Chem. Phys.},
Pages = {024101},
Volume = {123},
Year = {2005}}
@article{JohMorCohYan-JCP-08,
Author = {E. R. Johnson and P. Mori-S{\'a}nchez and A. J. Cohen and W. Yang},
Journal = {J. Chem. Phys.},
Pages = {204112},
Volume = {129},
Year = {2008}}
@article{JonGun-RMP-89,
Author = {R. O. Jones and O. Gunnarsson},
Journal = {Rev. Mod. Phys.},
Pages = {689},
Volume = {{61}},
Year = {1989}}
@article{jones:325,
Author = {R. O. Jones},
Journal = {The Journal of Chemical Physics},
Keywords = {OZONE; SULFUR DIOXIDE; GROUND STATES; EXCITED STATES; ELECTRONIC STRUCTURE; CONFIGURATION INTERACTION; DISSOCIATION ENERGY; ATMOSPHERIC CHEMISTRY},
Number = {1},
Pages = {325-332},
Publisher = {AIP},
Title = {Energy surfaces of low-lying states of O[sub 3] and SO[sub 2]},
Url = {http://link.aip.org/link/?JCP/82/325/1},
Volume = {82},
Year = {1985},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/82/325/1}}
@article{JorSim-JCP-83,
Author = {P. J{\o}rgensen and J. Simons},
Journal = {J. Chem. Phys.},
Pages = {334},
Volume = {79},
Year = {1983}}
@article{JouSri-JCP-98,
Author = {Daniel P. Joubert and G. P. Strivastava},
Journal = {J. Chem. Phys.},
Pages = {5212},
Volume = {109},
Year = {1998}}
@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.},
Pages = {1985},
Volume = {8},
Year = {2006}}
@article{KadVoo-JCP-10,
Author = {{B. Kaduk and T. Van Voorhis}},
Journal = {J. Chem. Phys.},
Pages = {061102},
Volume = {133},
Year = {2010}}
@article{KalTou-JCP-18,
Author = {C. Kalai and J. Toulouse},
Doi = {10.1063/1.5025561},
Journal = {J. Chem. Phys.},
Pages = {164105},
Title = {A general range-separated double-hybrid density-functional theory},
Volume = {148},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5025561}}
@misc{KalTou-JJJ-XX-note1,
Note = {The geometries are available in the Minnesota Database at http://comp.chem.umn.edu/db/.}}
@misc{KalTou-JJJ-XX-note2,
Note = {The term ``range-separated double hybrid (RSDH)'' has already been used in Ref.~\onlinecite{SanCivUsvTouShaMas-JCP-15} to designate the RSH+MP2 method and in Refs.~\onlinecite{CorStoJenFro-PRA-13,CorFro-IJQC-14} to generically designate several kinds of range-separated MP2/DFT hybrids. In the present work, we use RSDH to designate the specific scheme corresponding to Eq.~(\ref{EmulRSDH}).}}
@misc{KalTou-JJJ-XX-note3,
Note = {We use the AE49 set of Fast {\it et al.}~\cite{FasCorSanTru-JPCA-99} to facilitate comparisons with previous related works~\cite{ShaTouSav-JCP-11,SouShaTou-JCP-14,MusReiAngTou-JCP-15} where this set was used. We do not expect any special difficulties with the six molecules that have been dropped from the G2-1 set.}}
@article{KamSekTsuHir-JCP-05,
Author = {M. Kamiya and H. Sekino and T. Tsuneda and K. Hirao},
Journal = {J. Chem. Phys.},
Pages = {234111},
Volume = {122},
Year = {2005}}
@article{KamTsuHir-JCP-02,
Author = {M. Kamiya and T. Tsuneda and K. Hirao},
Journal = {J. Chem. Phys.},
Pages = {6010},
Volume = {{117}},
Year = {2002}}
@article{KanBec-JCTC-10,
Author = {F. O. Kannemann and Axel D. Becke},
Journal = {J. Chem. Theory Comput.},
Pages = {1081},
Title = {{van der Waals interactions in density-functional theory: Intermolecular complexes}},
Volume = {6},
Year = {2010}}
@article{Kar-JCP-03,
Author = {V. V. Karasiev},
Journal = {J. Chem. Phys.},
Pages = {8576},
Volume = {118},
Year = {2003}}
@article{KarKroKum-JCP-13,
Author = {A. Karolewski and L. Kronik and S. K\"ummel},
Journal = {J. Chem. Phys.},
Pages = {204115},
Volume = {138},
Year = {2013}}
@article{KarMar-JCP-11,
Author = {Amit Karton and J. M. L. Martin},
Journal = {J. Chem. Phys.},
Pages = {144119},
Volume = {135},
Year = {2011}}
@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},
Pages = {12868},
Volume = {112},
Year = {2008}}
@article{Kat-CPAM-57,
Author = {T. Kato},
Journal = {Comm. Pure Appl. Math.},
Pages = {151},
Title = {{On the eigenfunctions of many-particle systems in quantum mechanics}},
Volume = {10},
Year = {1957}}
@article{Kat-PRA-72,
Author = {J. Katriel},
Journal = {Phys. Rev. A},
Pages = {1990},
Volume = {5},
Year = {1972}}
@article{Kat-PRA-80,
Author = {J. Katriel},
Journal = {Phys. Rev. A},
Pages = {1067},
Volume = {21},
Year = {1980}}
@article{KauBauJun-JPB-89,
Author = {K. Kaufmann and W. Baumeistert and M. Jungen},
Journal = {J. Phys. B},
Pages = {2223},
Title = {{Universal Gaussian basis sets for an optimum representation of Rydberg and continuum wavefunctions}},
Volume = {22},
Year = {1989}}
@article{KauNorSai-JCP-13,
Author = {J. Kauczor and P. Norman and W. A. Saidi},
Journal = {J. Chem. Phys.},
Pages = {114107},
Volume = {138},
Year = {2013}}
@article{KenDunHar-JCP-92,
Author = {R. A. Kendall and T. H. Dunning and R. J. Harrison},
Journal = {J. Chem. Phys.},
Pages = {6796},
Volume = {96},
Year = {1992}}
@article{KhaHof-JCP-04,
Author = {Yuriy G. Khait and Mark R. Hoffmann},
Journal = {J. Chem. Phys.},
Pages = {5005},
Title = {Multireference spin-adapted variant of density functional theory},
Volume = {120},
Year = {2004}}
@article{KhaPanAve-IJQC-95,
Author = {Yu. G. Khait and A. I. Panin and A. S. Averyanov},
Journal = {Int. J. Quantum Chem.},
Pages = {329},
Volume = {54},
Year = {1995}}
@article{Kim-PRA-73,
Author = {J. C. Kimball},
Journal = {Phys. Rev. A},
Pages = {1648},
Volume = {{7}},
Year = {1973}}
@article{Kim-PRB-76,
Author = {J. C. Kimball},
Journal = {Phys. Rev. B},
Pages = {2371},
Volume = {14},
Year = {1976}}
@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.},
Pages = {114108},
Volume = {128},
Year = {2008}}
@incollection{KlaGil-AQC-12,
Author = {Shachar Klaiman and Ido Gilary},
Booktitle = {Advances in Quantum Chemistry Vol. 63},
Editor = {Cleanthes A. Nicolaides and Erkki Br\"andas and John R. Sabin},
Pages = {1},
Publisher = {Academic Press},
Title = {On Resonance: A First Glance into the Behavior of Unstable States},
Year = {2012}}
@article{Kla-PRB-03,
Author = {T. Klamroth},
Journal = {Phys. Rev. B},
Pages = {245421},
Volume = {68},
Year = {2003}}
@article{KlePic-JCP-76,
Author = {D. J. Klein and H. M. Pickett},
Journal = {J. Chem. Phys.},
Pages = {4811},
Title = {{Nodal hypersurfaces and Anderson's random-walk simulation of the Schr\"odinger equation}},
Volume = {64},
Year = {1976}}
@article{KliMic-JCP-12,
Author = {J. Klime{\v s} and A. Michaelides},
Journal = {J. Chem. Phys.},
Pages = {120901},
Title = {Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory},
Volume = {137},
Year = {2012}}
@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},
Pages = {R103},
Volume = {32},
Year = {1999}}
@article{Klo-MP-01,
Author = {W. Klopper},
Journal = {Mol. Phys.},
Pages = {481},
Volume = {99},
Year = {2001}}
@article{KloSam-JCP-02,
Author = {W. Klopper and C. M. Samson},
Journal = {J. Chem. Phys.},
Pages = {6397},
Volume = {116},
Year = {2002}}
@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.},
Pages = {147},
Volume = {510},
Year = {2011}}
@incollection{KnoSchWer-INC-00,
Address = {J\"{u}lich},
Author = {P. J. Knowles and M. Sch\"{u}tz and H.-J. Werner},
Booktitle = {Modern Methods and Algorithms of Quantum Chemistry},
Editor = {J. Grotendorst},
Pages = {61-151},
Publisher = {NIC},
Title = {Ab Initio Methods for Electron Correlation in Molecules},
Volume = {1},
Year = {2000}}
@article{KnoWer-CPL-88,
Author = {P. J. Knowles and H-J. Werner},
Journal = {Chem. Phys. Lett.},
Pages = {145},
Volume = {{514}},
Year = {1988}}
@book{KocHol-BOOK-01,
Address = {New York},
Author = {W. Koch and M. C. Holthausen},
Publisher = {Wiley-VCH},
Title = {A Chemist's Guide To Density Functional Theory},
Year = {2001}}
@article{Kog-JCP-01b,
Author = {T. Koga},
Journal = {J. Chem. Phys.},
Pages = {102},
Volume = {114},
Year = {2001}}
@article{Kog-JCP-02,
Author = {T. Koga},
Journal = {J. Chem. Phys.},
Pages = {6614},
Volume = {116},
Year = {2002}}
@article{Kog-JCP-90,
Author = {T. Koga},
Journal = {J. Chem. Phys.},
Pages = {5856},
Volume = {93},
Year = {1990}}
@article{KogMatDehTha-JCP-99,
Author = {T. Koga and H. Matsuyama and S. Dehesa and A. J. Thakkar},
Journal = {J. Chem. Phys.},
Pages = {5763},
Volume = {110},
Year = {1999}}
@article{KogMat-JCP-01,
Author = {T. Koga and H. Matsuyama},
Journal = {J. Chem. Phys.},
Pages = {3984},
Volume = {115},
Year = {2001}}
@article{KogMat-JCP-97,
Author = {T. Koga and H. Matsuyama},
Journal = {J. Chem. Phys.},
Pages = {10062},
Volume = {107},
Year = {1997}}
@article{KogTatTha-PRA-93,
Author = {T. Koga and H. Tatewaki and A. J. Thakkar},
Journal = {Phys. Rev. A},
Pages = {4510},
Volume = {{47}},
Year = {1993}}
@article{KohBecPar-JPC-96,
Author = {W. Kohn and A. D. Becke and R. G. Parr},
Journal = {J. Phys. Chem.},
Pages = {12974},
Volume = {{31}},
Year = {1996}}
@article{Koh-CPL-93,
Author = {W. Kohn},
Journal = {Chem. Phys. Lett.},
Pages = {167},
Volume = {208},
Year = {1993}}
@misc{KohHan-JJJ-XXa,
Author = {W. Kohn and W. Hanke},
Note = {unpublished}}
@misc{KohHan-JJJ-XX,
Author = {W. Kohn and W. Hanke},
Note = {unpublished}}
@article{Koh-JCP-72,
Author = {A. D. Kohl},
Journal = {J. Chem. Phys.},
Pages = {4236},
Volume = {56},
Year = {1972}}
@article{KohMeiMak-PRL-98,
Author = {W. Kohn and Y. Meir and D. E. Makarov},
Journal = {Phys. Rev. Lett.},
Pages = {4153},
Volume = {80},
Year = {1998}}
@article{Koh-RMP-99,
Author = {W. Kohn},
Date-Modified = {2019-05-13 20:11:33 +0200},
Journal = {Rev. Mod. Phys.},
Pages = {1253},
Title = {{Nobel Lecture: Electronic Structure Of Matter - Wave Functions And Density Functionals}},
Volume = {{71}},
Year = {1999}}
@article{KohSha-PR-65,
Author = {W. Kohn and L. J. Sham},
Date-Modified = {2019-04-07 14:53:22 +0200},
Journal = {Phys. Rev.},
Pages = {A1133},
Title = {Self-Consistent Equations Including Exchange and Correlation Effects},
Volume = {140},
Year = {1965}}
@article{KolMit-RPP-11,
Author = {J. Koloren\v{c} and L. Mitas},
Journal = {Rep. Prog. Phys.},
Pages = {026502},
Title = {{Applications of quantum Monte Carlo methods in condensed systems}},
Volume = {74},
Year = {2011}}
@misc{KolReiAss-JJJ-XX,
Author = {A. Kollias and P. Reinhardt and R. Assaraf},
Note = {unpublished.}}
@article{KolTho-NL-12,
Author = {Kolb, Brian and Thonhauser, T.},
Doi = {10.1142/S1793984412300063},
Journal = {Nano Life},
Number = {02},
Pages = {1230006},
Title = {Molecular biology at the quantum level: can modern density functional theory forge the path?},
Volume = {02},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1142/S1793984412300063}}
@article{KopPet-JPCA-02,
Author = {Jacek Koput and Kirk A. Peterson},
Journal = {J. Phys. Chem. A},
Pages = {9595},
Volume = {106},
Year = {2002}}
@article{KorBouDucBlaMarBot-JCTC-14,
Author = {S. K\"orbel and P. Boulanger and I. Duchemin and X. Blase and M. A. L. Maarques and S. Botti},
Journal = {J. Chem. Theory Comput.},
Pages = {3934},
Volume = {10},
Year = {2014}}
@article{KorLucGri-JPCA-08,
Author = {M. Korth and A. L\"uchow and S. Grimme},
Journal = {J. Phys. Chem. A},
Pages = {2104},
Volume = {112},
Year = {2008}}
@article{KosKos-JCP-86,
Author = {R. Kosloff and D. Kosloff},
Journal = {J. Comput. Phys.},
Pages = {363},
Volume = {63},
Year = {1986}}
@article{KowYosVoo-JCP-11,
Author = {{T. Kowalczyk, S. R. Yorst, and T. Van Voorhis}},
Journal = {J. Chem. Phys.},
Pages = {054128},
Volume = {134},
Year = {2011}}
@article{KozGruMar-JPCC-10,
Author = {Sebastian Kozuch and David Gruzman and Jan M. L. Martin},
Journal = {J. Phys. Chem. C},
Pages = {20801},
Volume = {114},
Year = {2010}}
@article{KozMar-JCC-13,
Author = {S. Kozuch and J. M. L. Martin},
Journal = {J. Comput. Chem.},
Pages = {2327},
Volume = {34},
Year = {2013}}
@article{KozMar-PCCP-11,
Author = {S. Kozuch and J. M. L. Martin},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {20104},
Volume = {13},
Year = {2011}}
@article{Kra-CP-92,
Author = {E. Kraka},
Journal = {Chem. Phys.},
Pages = {141},
Volume = {161},
Year = {1992}}
@incollection{KraCreNor-INC-92,
Address = {Chichester},
Author = {E. Kraka and D. Cremer and S. Nordholm},
Booktitle = {Molecules in Natural Science and Biomedicine},
Editor = {Z.B. Maksic and M. Eckert-Maksic},
Pages = {351},
Publisher = {Ellis Horwood},
Year = {1992}}
@article{KraKlaSaa-JCP-05,
Author = {Pascal Krause and Tillmann Klamroth and Peter Saalfrank},
Journal = {J. Chem. Phys.},
Pages = {074105},
Volume = {123},
Year = {2005}}
@article{KriLiIaf-PRA-92a,
Author = {J. B. Krieger and Y. Li and G. J. Iafrate},
Journal = {Phys. Rev. A},
Pages = {101},
Volume = {45},
Year = {1992}}
@article{KriLiIaf-PRA-92,
Author = {J. B. Krieger and Y. Li and G. J. Iafrate},
Journal = {Phys. Rev. A},
Pages = {5453},
Volume = {46},
Year = {1992}}
@article{Kro-AP-84,
Author = {E. Krotscheck},
Journal = {Ann. Phys.},
Pages = {1},
Volume = {{155}},
Year = {1984}}
@article{Kro-JLTP-77,
Author = {E. Krotscheck},
Journal = {J. Low Temp. Phys.},
Pages = {199},
Volume = {{27}},
Year = {1977}}
@article{KroKohQia-PRB-85,
Author = {E. Krotscheck and W. Kohn and G.-X. Qian},
Journal = {Phys. Rev. B},
Pages = {5693},
Volume = {{32}},
Year = {1985}}
@article{Kro-PRA-77,
Author = {E. Krotscheck},
Journal = {Phys. Rev. A},
Pages = {397},
Volume = {{15}},
Year = {1977}}
@article{KroSteRefBae-JCTC-12,
Author = {L. Kronik and T. Stein and S. Refaely-Abramson and R. Baer},
Journal = {J. Chem. Theory Comput.},
Pages = {1515},
Title = {Excitation gaps of finite-sized systems from Optimally-Tuned Range-Separated Hybrid Functionals},
Volume = {8},
Year = {2012}}
@article{KruVydIzmScu-JCP-06,
Author = {Aliaksandr V. Krukau and Oleg A. Vydrov and Artur F. Izmaylov and and Gustavo E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {224106},
Volume = {{125}},
Year = {2006}}
@article{KrySheByrHea-JCP-98,
Author = {Anna I. Krylov and C. David Sherrill and Edward F. C. Byrd and Martin Head-Gordon},
Journal = {J. Chem. Phys.},
Pages = {10669},
Title = {Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model},
Volume = {109},
Year = {1998}}
@article{KryZie-JCTC-13,
Author = {M. Krykunov and T. Ziegler},
Journal = {J. Chem. Theory Comput.},
Pages = {2761},
Volume = {9},
Year = {2013}}
@article{KudScu-CPL-98,
Author = {K. N. Kudin and G. E. Scuseria},
Journal = {Chem. Phys. Lett.},
Pages = {611},
Volume = {289},
Year = {1998}}
@article{KudScu-PRB-00,
Author = {K. N. Kudin and G. E. Scuseria},
Journal = {Phys. Rev. B},
Pages = {16440},
Volume = {61},
Year = {2000}}
@article{Kuh-ZP-25,
Author = {W. Kuhn},
Journal = {Z. Phys.},
Pages = {408},
Volume = {33},
Year = {1925}}
@article{Kul-PRA-87b,
Author = {Kenneth C. Kulander},
Journal = {Phys. Rev. A},
Pages = {2726},
Volume = {36},
Year = {1987}}
@article{KulSau-CP-12,
Author = {O. Kullie and T. Saue},
Journal = {Chem. Phys.},
Pages = {54},
Volume = {395},
Year = {2012}}
@article{KumKro-RMP-08,
Author = {S. K\"ummel and L. Kronik},
Journal = {Rev. Mod. Phys.},
Pages = {3},
Volume = {80},
Year = {2008}}
@article{KurLawHea-MP-09,
Author = {Y. Kurzweil and K. V. Lawler and M. Head-Gordon},
Journal = {Mol. Phys.},
Pages = {2103},
Title = {Analysis of multi-configuration density functional theory methods: theory and model application to bond-breaking},
Volume = {107},
Year = {2009}}
@article{KurPer-PRB-99,
Author = {S. Kurth and J. P. Perdew},
Journal = {Phys. Rev. B.},
Pages = {10461},
Volume = {59},
Year = {1999}}
@article{KutMor-JCP-92,
Author = {{W. Kutzelnigg and J. D. Morgan III}},
Journal = {J. Chem. Phys.},
Pages = {4484},
Volume = {96},
Year = {1992}}
@article{Kva-JCP-12,
Author = {S. Kvaal},
Journal = {J. Chem. Phys.},
Pages = {194109},
Volume = {136},
Year = {2012}}
@article{LabZapCocVenTouCaiTaiLup-JCTC-18,
Author = {Marie Labeye and Felipe Zapata and Emanuele Coccia and Val\'erie V\'eniard and Julien Toulouse and J\'er\'emie Caillat, Richard Ta\"{\i}eb and Eleonora Luppi},
Doi = {10.1021/acs.jctc.8b00656},
Journal = {J. Chem. Theory Comput.},
Pages = {5846},
Title = {Optimal Basis Set for Electron Dynamics in Strong Laser Fields: The case of Molecular Ion H$_2$^+},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00656}}
@article{Lam-PRB-71,
Author = {J. Lam},
Journal = {Phys. Rev. B},
Pages = {3243},
Volume = {{3}},
Year = {1971}}
@article{LanBau-JCP-91,
Author = {S. R. Langhoff and C. W. Bauschlicher},
Journal = {J. Chem. Phys.},
Pages = {5882},
Volume = {95},
Year = {1991}}
@article{LanEliIshKal-JCP-00,
Author = {A. Landau and E. Eliav and Y. Ishikawa and U. Kaldor},
Journal = {J. Chem. Phys.},
Pages = {9905},
Volume = {113},
Year = {2000}}
@article{LanMeh-PRB-83,
Author = {D. C. Langreth and M. J. Mehl},
Journal = {Phys. Rev. B},
Pages = {1809},
Volume = {{28}},
Year = {1983}}
@article{LanMeh-PRL-81,
Author = {D. C. Langreth and M. J. Mehl},
Journal = {Phys. Rev. Lett.},
Pages = {446},
Volume = {{47}},
Year = {1981}}
@article{LanPer-PRB-77,
Author = {D. C. Langreth and J. P. Perdew},
Journal = {Phys. Rev. B},
Pages = {2884},
Volume = {{15}},
Year = {1977}}
@article{LanPer-PRB-80,
Author = {D. C. Langreth and J. P. Perdew},
Journal = {Phys. Rev. B},
Pages = {5469},
Volume = {{21}},
Year = {1980}}
@article{LanPer-SSC-75,
Author = {D. C. Langreth and J. P. Perdew},
Journal = {Solid State Commun.},
Pages = {1425},
Volume = {17},
Year = {1975}}
@article{LanRohHer-JPCB-08,
Author = {A. W. Lange and M. A. Rohrdanz and J. M. Hubert},
Journal = {J. Phys. Chem. B},
Pages = {6304},
Volume = {112},
Year = {2008}}
@article{LanRotVrb-JCP-97,
Author = {Peter Langfelder and Stuart M. Rothstein and Jan Vrbikb},
Journal = {J. Chem. Phys.},
Pages = {8525},
Volume = {107},
Year = {1997}}
@article{LawBauTouFilUmr-CPL-08,
Author = {{J. W. Lawson, C. W. Bauschlicher Jr, J. Toulouse, C. Filippi, C. J. Umrigar}},
Journal = {Chem. Phys. Lett.},
Pages = {170},
Title = {{Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes}},
Volume = {466},
Year = {2008}}
@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.},
Pages = {196401},
Volume = {105},
Year = {2010}}
@article{Lee-AQC-03,
Author = {Robert van Leeuwen},
Journal = {Adv. Quantum Chem.},
Pages = {24-94},
Title = {Density functional approach to the many-body problem: key concepts and exact functionals},
Volume = {43},
Year = {2003}}
@article{LeeBae-PRA-94,
Author = {{R. van Leeuwen and E. J. Baerends}},
Journal = {Phys. Rev. A},
Pages = {2421},
Volume = {49},
Year = {1994}}
@article{LeeConNemLopDru-PRE-11,
Author = {{R. M. Lee, G. J. Conduit, N. Nemec, P. L\'opez Rios, and N. D. Drummond}},
Journal = {Phys. Rev. E},
Pages = {066706},
Title = {{Strategies for improving the efficiency of quantum Monte Carlo calculations}},
Volume = {83},
Year = {2011}}
@incollection{LeeDah-INC-94,
Address = {Amsterdam},
Author = {{R. van Leeuwen and N. E. Dahlen}},
Booktitle = {The Electron Liquid Paradigm in Condensed Matter Physics},
Editor = {G. F. Giuliani and G. Vignale},
Publisher = {IOS Press},
Series = {Proceedings of the International School of Physics ``Enrico Fermi'', Vol. 157},
Year = {2004}}
@article{LeeGil-CPL-99,
Author = {A. M. Lee and P. M. W Gill},
Journal = {Chem. Phys. Lett.},
Pages = {271},
Volume = {313},
Year = {1999}}
@article{LeeGriBae-ZPD-95,
Author = {{R. van Leeuwen, O. Gritsenko, and E. J. Baerends}},
Journal = {Z. Phys. D},
Pages = {229},
Volume = {33},
Year = {1995}}
@article{LeeMelRap-JCP-05,
Author = {Myung Won Lee and Massimo Mella and Andrew M. Rappe},
Journal = {J. Chem. Phys.},
Pages = {244103},
Volume = {112},
Year = {2005}}
@article{LeeMurKonLunLan-PRB-10,
Author = {K. Lee and E. D. Murray and L. Kong and B. I. Lundqvist and D. C. Langreth},
Journal = {Phys. Rev. B},
Pages = {081101},
Title = {Higher-accuracy van der Waals density functional},
Volume = {82},
Year = {2010}}
@article{LeeRic-CPL-88,
Author = {T. J. Lee and J. E. Rice},
Journal = {Chem. Phys. Lett.},
Pages = {406},
Volume = {150},
Year = {1988}}
@phdthesis{Lee-THESIS-94,
Address = {Amsterdam},
Author = {{R. van Leeuwen}},
School = {Vrije Universitei},
Title = {Kohn-Sham potentials in density functional theory},
Type = {{PhD thesis}},
Year = {1994}}
@article{LeeYanPar-PRB-88,
Author = {C. Lee and W. Yang and R. G. Parr},
Journal = {Phys. Rev. B},
Pages = {785},
Volume = {37},
Year = {1988}}
@article{LefWya-JCP-83,
Author = {Claude Leforestier and Robert E. Wyatt},
Journal = {J. Chem. Phys.},
Pages = {2334},
Volume = {78},
Year = {1983}}
@article{LeiDobGro-JCC-99,
Author = {M. Lein and J. F. Dobson and E. K. U. Dobson},
Journal = {J. Comput. Chem.},
Pages = {12},
Volume = {20},
Year = {1999}}
@article{LeiGroPer-PRB-00,
Author = {Manfred Lein and E. K. U. Gross and John P. Perdew},
Journal = {Phys. Rev. B},
Pages = {13431},
Volume = {{61}},
Year = {2000}}
@article{LeiStoWerSav-CPL-97,
Author = {T. Leininger and H. Stoll and H.-J. Werner and A. Savin},
Date-Modified = {2019-05-13 20:50:04 +0200},
Journal = {Chem. Phys. Lett.},
Pages = {151},
Title = {Combining Long-Range Configuration Interaction With Short-Range Density Functionals},
Volume = {{275}},
Year = {1997}}
@article{LeiTou-AC-14,
Author = {T. Leininger and J. Toulouse},
Journal = {L'Actualit\'e Chimique},
Pages = {13-21},
Title = {{Relever le d\'efi de la r\'esolution de l'\'equation de Schr\"odinger}},
Volume = {382-383},
Year = {2014}}
@article{LemRogChe-PRA-95,
Author = {A. Lembarki and F. Rogemond and H. Chermette},
Journal = {Phys. Rev. A},
Pages = {3704},
Volume = {52},
Year = {1995}}
@article{LenBal-JCP-83,
Author = {J. H. van Lenthe and G. G. Balint-Kurti},
Journal = {J. Chem. Phys.},
Pages = {5699},
Volume = {78},
Year = {1983}}
@article{Len-JCP-80,
Author = {{B. H. Lengsfield III}},
Journal = {J. Chem. Phys.},
Pages = {382},
Volume = {73},
Year = {1980}}
@article{LenLiu-JCP-81,
Author = {{B. H. Lengsfield III and B. Liu}},
Journal = {J. Chem. Phys.},
Pages = {478},
Volume = {75},
Year = {1981}}
@article{LenLiu-JCP-81_fr,
Author = {{B. H. Lengsfield III et B. Liu}},
Journal = {J. Chem. Phys.},
Pages = {478},
Volume = {75},
Year = {1981}}
@article{LenVerPul-MP-91,
Author = {J. H. van Lenthe and J. Verbeek and P. Pulay},
Journal = {Mol. Phys.},
Pages = {1159},
Volume = {73},
Year = {1991}}
@article{LepMalPel-PRA-89,
Author = {M. B. Lepetit and J. P. Malrieu and M. Pelissier},
Journal = {Phys. Rev. A},
Pages = {981},
Volume = {39},
Year = {1989}}
@article{LesKra-JCP-66,
Author = {W. A. Lester and M. Krauss},
Journal = {J. Chem. Phys.},
Pages = {207},
Volume = {44},
Year = {1966}}
@article{LevBer-IJQC-68,
Author = {B. Levy and G. Berthier},
Journal = {Int. J. Quantum Chem.},
Pages = {307},
Volume = {2},
Year = {1968}}
@incollection{Lev-INC-95,
Address = {New York},
Author = {M. Levy},
Booktitle = {Density Functional Theory},
Editor = {E.K.U. Gross and R.M. Dreizler},
Publisher = {Plenum Press},
Title = {Coordinate scaling requirements for approximating exchange and correlation},
Year = {1995}}
@article{LevMarHan-JCP-96,
Author = {M. Levy and N. H. March and N. C. Handy},
Journal = {J. Chem. Phys.},
Pages = {1989},
Volume = {104},
Year = {1996}}
@article{LevNag-PRL-99,
Author = {M. Levy and A. Nagy},
Journal = {Phys. Rev. Lett.},
Pages = {4361},
Volume = {83},
Year = {1999}}
@incollection{LevPer-INC-85,
Address = {New York},
Author = {M. Levy and J. P. Perdew},
Booktitle = {Density Functional Methods in Physics},
Editor = {R. M. Dreizler and J. da Providencia},
Publisher = {Plenum},
Year = {1985}}
@article{LevPer-PRA-85,
Author = {M. Levy and J. P. Perdew},
Journal = {Phys. Rev. A},
Pages = {2010},
Volume = {32},
Year = {1985}}
@article{LevPer-PRB-93,
Author = {M. Levy and J. P. Perdew},
Journal = {Phys. Rev. B},
Pages = {11638},
Volume = {48},
Year = {1993}}
@article{LevPerSah-PRA-84,
Author = {M. Levy and J. P. Perdew and V. Sahni},
Journal = {Phys. Rev. A},
Pages = {2745},
Volume = {30},
Year = {1984}}
@article{Lev-PNAS-79,
Author = {M. Levy},
Journal = {Proc. Natl. Acad. Sci. U.S.A.},
Pages = {6062},
Volume = {76},
Year = {1979}}
@article{Lev-PRA-82,
Author = {M. Levy},
Journal = {Phys. Rev. A},
Pages = {1200},
Volume = {26},
Year = {1982}}
@article{Lev-PRA-91,
Author = {M. Levy},
Journal = {Phys. Rev. A},
Pages = {4637},
Volume = {43},
Year = {1991}}
@article{LevSov-PRA-84,
Author = {Z. H. Levine and P. Soven},
Journal = {Phys. Rev. A},
Pages = {625},
Volume = {29},
Year = {1984}}
@article{LevYanPar-JCP-85,
Author = {M. Levy and W. Yang and R. G. Parr},
Journal = {J. Chem. Phys.},
Pages = {2334},
Volume = {83},
Year = {1985}}
@article{LieCle-JCP-74a,
Author = {George C. Lie and Enrico Clementi},
Journal = {J. Chem. Phys.},
Pages = {1275},
Title = {Study of the electronic structure of molecules. XXI. Correlation energy corrections as a functional of the Hartree-Fock density and its application to the hydrides of the second row atoms},
Volume = {60},
Year = {1974}}
@article{LieCle-JCP-74b,
Author = {George C. Lie and Enrico Clementi},
Journal = {J. Chem. Phys.},
Pages = {1288},
Title = {Study of the electronic structure of molecules. XXII. Correlation energy corrections as a functional of the Hartree-Fock type density and its application to the homonuclear diatomic molecules of the second row atoms},
Volume = {60},
Year = {1974}}
@article{Lie-IJQC-83,
Author = {E. H. Lieb},
Journal = {Int. J. Quantum Chem.},
Pages = {24},
Volume = {{24}},
Year = {1983}}
@article{LieOxf-IJQC-81,
Author = {E. H. Lieb and S. Oxford},
Journal = {Int. J. Quantum. Chem.},
Pages = {427},
Volume = {{19}},
Year = {1981}}
@misc{lifetimes-note1,
Note = {For $\ell=0$, $R_2(r)$ only diverges as $1/r$ at $r=0$ which is normalizable, i.e. $\int_0^\infty \text{d}r r^2 |R_2(r)|^2 < \infty$. However, even in this case, the expectation value of the Hamiltonian operator is infinite. For $\ell \geq 1$, $R_2(r)$ is not even normalizable.}}
@misc{lifetimes-note2,
Note = {The general solution of the Schr\"odinger equation given in Eqs.~(\ref{solR})-(\ref{solR2}) is valid for $Z\not=0$. For $Z=0$, $R_1(r)$ in Eq.~(\ref{solR1}) becomes identically zero, and should be replaced by a function which has the same expression as $R_2(r)$ with the substitution $\sqrt{-2E} \to -\sqrt{-2E}$. The continuum scattering states are then obtained as a linear combination of these two functions. However, our analysis of complex-energy states remains unchanged. Thus, our procedure for determining the lifetimes is still valid for $Z=0$.}}
@misc{lifetimes-note3,
Note = {Because we do not impose spherical symmetry in our calculations, we do not have exactly degenerate s, p, and d states.}}
@article{LikMorSen-PRB-97,
Author = {C. N. Likos and S. Moroni and G. Senatore},
Journal = {Phys. Rev. B},
Pages = {8867},
Volume = {{55}},
Year = {1997}}
@article{LilTavRotSeb-PRL-04,
Author = {O. A. von Lilienfeld and I. Tavernelli and U. Rothlisberger},
Journal = {Phys. Rev. Lett.},
Pages = {153004},
Volume = {93},
Year = {2004}}
@article{LimCarLuoMaOlsTruGag-JCTC-14,
Author = {{G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, and L. Gagliardi}},
Journal = {J. Chem. Theory Comput.},
Pages = {3669},
Volume = {10},
Year = {2014}}
@article{LinRyuLiu-JCP-91,
Author = {R. Lindh and U. Ryu and B. Liu},
Journal = {J. Chem. Phys.},
Pages = {5889},
Volume = {{95}},
Year = {1991}}
@article{LinSal-AQC-03,
Author = {Ingvar Lindgren and Sten Salomonson},
Journal = {Adv. Quantum Chem.},
Pages = {95-117},
Title = {Differentiability in density-functional theory},
Volume = {43},
Year = {2003}}
@article{LinTsaLiCha-JCP-12,
Author = {Y.-S. Lin and C.-W. Tsai and G.-D. Li and J.-D. Chai},
Journal = {J. Chem. Phys.},
Pages = {154109},
Volume = {136},
Year = {2012}}
@article{LinZhaRap-JCP-00,
Author = {Xi Lin and Hongkai Zhang and Andrew M. Rappe},
Journal = {J. Chem. Phys.},
Pages = {2650},
Volume = {112},
Year = {2000}}
@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.},
Pages = {092326},
Volume = {146},
Year = {2017}}
@article{LiuParNag-PRA-95,
Author = {S. Liu and R. G. Parr and A. Nagy},
Journal = {Phys. Rev. A},
Pages = {2645},
Volume = {52},
Year = {1995}}
@article{LivBae-PCCP-07,
Author = {E. Livshits and R. Baer},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {2932},
Volume = {9},
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},
Pages = {075422},
Volume = {92},
Year = {2015}}
@article{LocHea-JCP-07,
Author = {Rohini C. Lochan and Martin Head-Gordon},
Journal = {J. Chem. Phys.},
Pages = {164101},
Volume = {126},
Year = {2007}}
@article{Lon-DFS-65,
Author = {H. C. Longuet-Higgins},
Journal = {Discuss. Faraday Soc.},
Pages = {7},
Volume = {40},
Year = {1965}}
@article{Lon-ZP-30,
Author = {F. London},
Journal = {Z. Physik},
Pages = {245},
Volume = {63},
Year = {1930}}
@article{LooGil-WIRES-16,
Author = {Pierre-Francois Loos and Peter M. W. Gill},
Date-Modified = {2019-05-13 20:56:19 +0200},
Doi = {doi: 10.1002/wcms.1257},
Journal = {WIREs Comput. Mol. Sci.},
Pages = {410},
Title = {The Uniform Electron Gas},
Volume = {6},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1257}}
@article{LopGov-JCTC-11,
Author = {K. Lopata and N. Govind},
Journal = {J. Chem. Theory Comput.},
Pages = {1344},
Title = {Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores},
Volume = {7},
Year = {2011}}
@article{LopGov-JCTC-13,
Author = {K. Lopata and N. Govind},
Journal = {J. Chem. Theory Comput.},
Pages = {4939},
Volume = {9},
Year = {2013}}
@article{LopMaDruTowNee-PRE-06,
Author = {{P. L\'opez Rios, A. Ma, N. D. Drummond, M. D. Towler, and R. J. Needs}},
Journal = {Phys. Rev. E},
Pages = {066701},
Title = {{Inhomogeneous backflow transformations in quantum Monte Carlo calculations}},
Volume = {74},
Year = {2006}}
@article{LopRamGarFer-JCP-87,
Author = {{R. L\'opez, G. Ram\'irez, J. M. Garc\'ia de la Vega and J. Fern\'andez Rico}},
Journal = {J. chim. phys.},
Pages = {695},
Volume = {{84}},
Year = {1987}}
@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},
Pages = {9864},
Volume = {111},
Year = {2007}}
@article{LotBar-JCP-11,
Author = {V. Lotrich and R. J. Bartlett},
Journal = {J. Chem. Phys.},
Pages = {184108},
Volume = {134},
Year = {2011}}
@article{Low-AP-56,
Author = {P.-O. L\"owdin},
Journal = {Adv. Phys.},
Pages = {1},
Volume = {5},
Year = {1956}}
@article{Low-JCP-50,
Author = {P.-O. L\"owdin},
Journal = {J. Chem. Phys.},
Pages = {365},
Volume = {18},
Year = {1950}}
@article{Low-RMP-63,
Author = {P.-O. L\"owdin},
Journal = {Rev. Mod. Phys.},
Pages = {496},
Volume = {35},
Year = {1963}}
@article{LowShu-PR-56,
Author = {P.-O. L\"owdin and H. Shull},
Journal = {Phys. Rev.},
Pages = {1730},
Volume = {101},
Year = {1956}}
@article{LufRefPacResRamKroPus-PRB-14,
Author = {D. L\"uftner and Sivan Refaely-Abramson and Michael Pachler and Roland Resel and Michael G. Ramsey and Leeor Kronik and Peter Puschnig},
Journal = {Phys. Rev. B},
Pages = {075204},
Volume = {90},
Year = {2014}}
@article{LuLiRocGal-PRL-09,
Author = {Deyu Lu and Yan Li and Dario Rocca and Giulia Galli},
Journal = {Phys. Rev. Lett.},
Pages = {206411},
Volume = {102},
Year = {2009}}
@article{LuNguGal-JCP-10,
Author = {Deyu Lu and Huy-Viet Nguyen and Giulia Galli},
Journal = {J. Chem. Phys.},
Pages = {154110},
Volume = {133},
Year = {2010}}
@article{LupHea-JCP-13,
Author = {E. Luppi and M. Head-Gordon},
Journal = {J. Chem. Phys.},
Pages = {164121},
Title = {{The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction}},
Volume = {139},
Year = {2013}}
@article{Lut-ZPC-23,
Author = {A. Luthy},
Journal = {Z. Phys. Chem., Stoechiom. Verwandtschaftsl.},
Pages = {284},
Volume = {107},
Year = {1923}}
@article{LynTru-JPCA-03,
Author = {B. J. Lynch and D. G. Truhlar},
Journal = {J. Phys. Chem. A},
Pages = {8996},
Title = {Small Representative Benchmarks for Thermochemical Calculations},
Volume = {107},
Year = {2003}}
@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/.}}
@article{MaBru-PR-68,
Author = {S.-K. Ma and K. A. Brueckner},
Journal = {Phys. Rev.},
Pages = {165},
Volume = {{165}},
Year = {1968}}
@article{MacVos-JPC-79,
Author = {A. H. MacDonald and S. H. Vosko},
Journal = {J. Phys. C},
Pages = {2977},
Volume = {12},
Year = {1978}}
@article{MaDruTowNee-PRE-05,
Author = {A. Ma and N. D. Drummond and M. D. Towler and R. J. Needs},
Journal = {Phys. Rev. E},
Pages = {066704},
Volume = {71},
Year = {2005}}
@book{Mah-BOOK-09,
Address = {Princeton},
Author = {Gerald D. Mahan},
Publisher = {Princeton University Press},
Title = {Quantum Mechanics in a Nutshell},
Year = {2009}}
@article{MaiZhaCavBur-JCP-04,
Author = {N. T. Maitra and F. Zhang and R. J. Cave and K. Burke},
Journal = {J. Chem. Phys.},
Pages = {5932},
Volume = {120},
Year = {2004}}
@article{MalMcd-CPL-98,
Author = {N. O. J. Malcolm and J. J. W. McDouall},
Journal = {Chem. Phys. Lett.},
Pages = {121},
Volume = {282},
Year = {1998}}
@article{MalMcd-JPC-96,
Author = {N. O. J. Malcolm and J. J. W. McDouall},
Journal = {J. Phys. Chem.},
Pages = {10131},
Volume = {100},
Year = {1996}}
@article{MalPenYanBalHol-TCA-14,
Author = {A. Malek and D. Peng and W. Yang and R. Balawender and A. Holas},
Journal = {Theor. Chem. Acc.},
Pages = {1559},
Volume = {133},
Year = {2014}}
@article{ManLuc-JCP-01,
Author = {S. Manten and A. L\"uchow},
Journal = {J. Chem. Phys.},
Pages = {5362},
Volume = {115},
Year = {2001}}
@article{MarAzaCasSor-JCP-09,
Author = {M. Marchi and S. Azadi and M. Casula and S. Sorella},
Journal = {J. Chem. Phys.},
Pages = {154116},
Title = {Correlated geminal wave function for molecules: An efficient resonating valence bond approach},
Volume = {131},
Year = {2009}}
@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.},
Pages = {014107},
Volume = {127},
Year = {2007}}
@article{Mar-CPL-96,
Author = {J. M. L. Martin},
Journal = {Chem. Phys. Lett.},
Pages = {669},
Volume = {259},
Year = {1996}}
@article{MarGarRub-PRL-06,
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.},
Author = {Marini, A. and Garc\'ia-Gonz\'alez, P. and Rubio, A.},
Journal = {Phys. Rev. Lett.},
Pages = {136404},
Title = {First-Principles Description of Correlation Effects in Layered Materials},
Volume = {96},
Year = {2006}}
@article{MarHeiKle-WIRES-18,
Author = {Christel M. Marian and Adrian Heil and Martin Kleinschmidt},
Journal = {WIREs Comput. Mol. Sci.},
Note = {doi: 10.1002/wcms.1394},
Pages = {e1394},
Title = {The DFT/MRCI method},
Year = {2018}}
@article{MarLosFdeAgu-JCP-04,
Author = {{M. E. Mart\'in, A. M. Losa, I. Fdez.-Galv\'an, and M. A. Aguilar}},
Journal = {J. Chem. Phys.},
Pages = {3710},
Volume = {121},
Year = {2004}}
@article{MarMea-JCP-78,
Author = {D. J. Margoliash and W. J. Meath},
Journal = {J. Chem. Phys.},
Pages = {1426},
Volume = {68},
Year = {1978}}
@article{MaRohMol-JCTC-10,
Author = {Y. Ma and M. Rohlfing and C. Molteni},
Journal = {J. Chem. Theory Comput.},
Pages = {257},
Volume = {6},
Year = {2010}}
@article{MaRohMol-PRB-09,
Author = {Y. Ma and M. Rohlfing and C. Molteni},
Journal = {Phys. Rev. B},
Pages = {241405},
Volume = {80},
Year = {2009}}
@article{Mar-PR-58,
Author = {N. H. March},
Journal = {Phys. Rev.},
Pages = {604},
Volume = {{110}},
Year = {1958}}
@article{MarWer-JPCA-09,
Author = {O. Marchetti and H.-J. Werner},
Journal = {J. Phys. Chem. A},
Pages = {11580},
Volume = {113},
Year = {2009}}
@article{Math10-PROG-15,
Note = {{Wolfram Research, Inc., Mathematica, Version 10.3, Champaign, IL (2015)}}}
@article{Math9-PROG-12,
Note = {{Wolfram Research, Inc., Mathematica, Version 9.0, Champaign, IL (2012)}}}
@article{MatKogRomDeh-PRA-98,
Author = {H. Matsuyama and T. Koga and E. Romera and J. S. Dehesa},
Journal = {Phys. Rev. A},
Pages = {1759},
Volume = {57},
Year = {1998}}
@article{MatKoh-JCP-01,
Author = {Ann E. Mattsson and Walter Kohn},
Journal = {The Journal of Chemical Physics},
Keywords = {surface energy; density functional theory; errors; surface potential; jellium},
Number = {8},
Pages = {3441-3443},
Publisher = {AIP},
Title = {An energy functional for surfaces},
Url = {http://link.aip.org/link/?JCP/115/3441/1},
Volume = {115},
Year = {2001},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/115/3441/1}}
@article{Mat-S-02,
Author = {A. E. Mattson},
Journal = {Science},
Pages = {759},
Volume = {298},
Year = {2002}}
@article{MccStrWis-PRA-91,
Author = {C. W. McCurdy and C. K. Stroud and M. K. Wisinski},
Journal = {Phys. Rev. A},
Pages = {5980},
Volume = {43},
Year = {1991}}
@article{Mcd-MP-03,
Author = {J. J. W. McDouall},
Journal = {Mol. Phys.},
Pages = {361},
Title = {Combining two-body density functionals with multiconfigurational wavefunctions: diatomic molecules},
Volume = {101},
Year = {2003}}
@article{MclBal-RMP-64,
Author = {McLachlan, A. D. and Ball, M. A.},
Doi = {10.1103/RevModPhys.36.844},
Journal = {Rev. Mod. Phys.},
Pages = {844-855},
Title = {Time-dependent Hartree-Fock Theory for Molecules},
Volume = {36},
Year = {1964},
Bdsk-Url-1 = {https://doi.org/10.1103/RevModPhys.36.844}}
@book{McW-BOOK-92,
Address = {London},
Author = {R. McWeeny},
Publisher = {Academic Press},
Title = {Methods of Molecular Quantum Mechanics. Second Edition},
Year = {1992}}
@article{Mcw-CCA-84,
Author = {R. McWeeny},
Journal = {Croat. Chem. Acta},
Pages = {865},
Volume = {57},
Year = {1984}}
@article{MelSan-PRE-05,
Author = {Melko, R. G. and Sandvik, A. W.},
Doi = {10.1103/PhysRevE.72.026702},
Issue = {2},
Journal = {Phys. Rev. E},
Numpages = {22},
Pages = {026702},
Publisher = {American Physical Society},
Title = {{Stochastic series expansion algorithm for the $S=12$ $XY$ model with four-site ring exchange}},
Url = {http://link.aps.org/doi/10.1103/PhysRevE.72.026702},
Volume = {72},
Year = {2005},
Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevE.72.026702},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevE.72.026702}}
@article{MenAnd-JCP-81,
Author = {F. Mentch and J. B. Anderson},
Journal = {J. Chem. Phys.},
Pages = {6307},
Volume = {74},
Year = {1981}}
@incollection{MerValUga-INC-03,
Address = {Dordrecht},
Author = {J. M. Mercero and E. Valderrama and J. M. Ugalde},
Booktitle = {NATO-ASI Series in Metal-Ligand Interaction in Molecular-, Nano-, Micro, and Macro-systems in Complex Environments},
Editor = {N. Russo, D. R. Salahub and M. Witko},
Publisher = {Kluwer Academic Publishers},
Year = {2003}}
@article{MetRosRosTelTel-JCP-53,
Author = {N. Metropolis and A. W. Rosenbluth and M. N. Rosenbluth and A. H. Teller and E. Teller},
Journal = {J. Chem. Phys.},
Pages = {1087},
Title = {{Equations of state calculations by fast computing machines}},
Volume = {21},
Year = {1953}}
@article{MeyMulSch-JMS-96,
Author = {H. Meyer and T. M\"uller and A. Schweig},
Journal = {J. Mol. Struct. (Theochem)},
Pages = {55},
Volume = {306},
Year = {1996}}
@article{MieSavStoPre-CPL-89,
Author = {B. Miehlich and A. Savin and H. Stoll and H. Preuss},
Journal = {Chem. Phys. Lett.},
Pages = {200},
Volume = {157},
Year = {1989}}
@article{MieStoSav-MP-97,
Author = {B. Miehlich and H. Stoll and A. Savin},
Journal = {Mol. Phys.},
Pages = {527},
Title = {A correlation-energy density functional for multideterminantal wavefunctions},
Volume = {{91}},
Year = {1997}}
@article{Mil-PR-65,
Author = {{W. L. McMillan}},
Journal = {Phys. Rev.},
Pages = {A442},
Title = {{Ground state of liquid He$^4$}},
Volume = {138},
Year = {1965}}
@article{MisJezSza-PRL-03,
Author = {A. J. Misquitta and B. Jeziorski and K. Szalewicz},
Journal = {Phys. Rev. Lett.},
Pages = {033201},
Volume = {91},
Year = {2003}}
@article{Mit-PRA-81,
Author = {M. H. Mittleman},
Journal = {Phys. Rev. A},
Pages = {1167},
Volume = {24},
Year = {1981}}
@article{MiyAryKotSchUsuTer-PRB-02,
Author = {Miyake, T. and Aryasetiawan, F. and Kotani, T. and Schilfgaarde, M. v. and Usuda, M. and Terakura, K.},
Journal = {Phys. Rev. B.},
Pages = {245103},
Title = {Total energy of solids: An exchange and random-phase approximation correlation study},
Volume = {66},
Year = {2002}}
@book{Moi-BOOK-11,
Address = {Cambridge},
Author = {Nimrod Moiseyev},
Publisher = {Cambridge University Press},
Title = {Non-Hermitian Quantum Mechanics},
Year = {2011}}
@article{MolPle-PR-34,
Author = {C. M{\o}ller and M. S. Plesset},
Journal = {Phys. Rev.},
Pages = {618},
Volume = {46},
Year = {1934}}
@misc{Molpro-PROG-02,
Address = {Birmingham, UK},
Author = {R. D. Amos and A. Bernhardsson and A. Berning and P. Celani and D. L. Cooper and M. J. O. Deegan and A. J. Dobbyn and F. Eckert and C. Hampel and G. Hetzer and P. J. Knowles and T. Korona and R. Lindh and A. W. Lloyd and S. J. {McNicholas} and F. R. Manby and W. Meyer and M. E. Mura and A. Nicklass and P. Palmieri and R. Pitzer and G. Rauhut and M. {Sch\"{u}tz} and U. Schumann and H. Stoll and A. J. Stone and R. Tarroni and T. Thorsteinsson and H.-J. Werner},
Title = {MOLPRO, a package of ab initio programs designed by {H.-J.~Werner} and {P.~J. Knowles}, version 2002.2},
Year = {2002}}
@misc{Molpro-PROG-10,
Address = {Cardiff, UK},
Author = {H.-J. Werner and P. J. Knowles and G. Knizia and F. R. Manby and M. {Sch\"{u}tz} and P. Celani and T. Korona and R. Lindh and A. Mitrushenkov and G. Rauhut and K. R. Shamasundar and T. B. Adler and R. D. Amos and A. Bernhardsson and A. Berning and D. L. Cooper and M. J. O. Deegan and A. J. Dobbyn and F. Eckert and E. Goll and C. Hampel and A. Hesselmann and G. Hetzer and T. Hrenar and G. Jansen and C. K\"oppl and Y. Liu and A. W. Lloyd and R. A. Mata and A. J. May and S. J. McNicholas and W. Meyer and M. E. Mura and A. Nicklass and D. P. O'Neill and P. Palmieri and K. Pfl\"uger and R. Pitzer and M. Reiher and T. Shiozaki and H. Stoll and A. J. Stone and R. Tarroni and T. Thorsteinsson and M. Wang and A. Wolf},
Note = {see http://www.molpro.net},
Title = {MOLPRO, version 2010.1, a package of ab initio programs},
Year = 2010}
@misc{Molproshort-PROG-02,
Address = {Birmingham, UK},
Title = {MOLPRO, a package of ab initio programs designed by {H.-J.~Werner} and {P.~J. Knowles}, version 2002.2},
Year = {2002}}
@misc{Molproshort-PROG-08,
Address = {Cardiff, UK},
Author = {H.-J. Werner and P. J. Knowles and R. Lindh and F. R. Manby and M. {Sch\"{u}tz} and others},
Note = {see www.molpro.net},
Title = {MOLPRO, version 2008.2, a package of ab initio programs},
Year = {2008}}
@misc{Molproshort-PROG-10,
Author = {{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}},
Note = {Cardiff, UK, 2010, see \url{http://www.molpro.net}},
Title = {MOLPRO, version 2010.1, a package of ab initio programs}}
@misc{Molproshort-PROG-12,
Author = {{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}},
Note = {Cardiff, UK, 2012, see \url{http://www.molpro.net}},
Title = {MOLPRO, version 2012.1, a package of ab initio programs}}
@misc{Molproshort-PROG-15,
Author = {{H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. {Sch\"{u}tz}, and others}},
Note = {{Cardiff, UK, 2015, see \url{http://www.molpro.net}}},
Title = {{MOLPRO, version 2015.1, a package of ab initio programs}}}
@misc{Molproweb-PROG-XX,
Note = {\url{http://www.molpro.net}},
Title = {MOLPRO, a package of ab initio programs}}
@article{MomShi-JCP-87,
Author = {T. Momose and T. Shida},
Journal = {J. Chem. Phys.},
Pages = {2832},
Volume = {87},
Year = {1987}}
@article{MorCepSen-PRL-95,
Author = {S. Moroni and D. M. Ceperley and G. Senatore},
Journal = {Phys. Rev. Lett.},
Pages = {689},
Volume = {75},
Year = {1995}}
@article{MorCohYan-JCP-06a,
Author = {Paula Mori-S\'anchez and Aron J. Cohen and Weitao Yang},
Journal = {J. Chem. Phys.},
Pages = {091102},
Volume = {124},
Year = {2006}}
@article{MorCohYan-JCP-06,
Author = {P. Mori-S{\'a}nchez and A. J. Cohen and W. Yang},
Journal = {J. Chem. Phys.},
Pages = {201102},
Volume = {125},
Year = {2006}}
@article{MorCohYan-PRA-12,
Author = {P. Mori-S{\'a}nchez and A. J. Cohen and W. Yang},
Journal = {Phys. Rev. A},
Pages = {042507},
Volume = {85},
Year = {2012}}
@article{MorCohYan-PRL-08,
Author = {Paula Mori-S\'anchez and Aron J. Cohen and Weitao Yang},
Journal = {Phys. Rev. Lett.},
Pages = {146401},
Volume = {100},
Year = {2008}}
@article{MorCohYan-PRL-09,
Author = {Mori-S\'anchez, Paula and Cohen, Aron and Yang, Weitao},
Journal = {Phys. Rev. Lett.},
Pages = {066403},
Title = {Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems},
Volume = {102},
Year = {2009}}
@article{MorMcmClaKimScu-JCTC-12,
Author = {M. A. Morales and J. McMinis and B. K. Clark and J. Kim and G. E. Scuseria},
Journal = {J. Chem. Theory Comput.},
Pages = {2181},
Volume = {8},
Year = {2012}}
@article{Mor-PR-29,
Author = {P. M. Morse},
Journal = {Phys. Rev.},
Pages = {57},
Volume = {34},
Year = {1929}}
@article{MorSen-PRB-91,
Author = {S. Moroni and G. Senatore},
Journal = {Phys. Rev. B},
Pages = {9864},
Volume = {{44}},
Year = {1991}}
@article{MorWuYan-JCP-05,
Author = {P. Mori-S{\'a}nchez and Q. Wu and W. Yang},
Journal = {J. Chem. Phys.},
Pages = {062204},
Volume = {123},
Year = {2005}}
@article{MosJezSza-IJQC-93,
Author = {R. Moszynski and B. Jeziorski and K. Szalewicz},
Journal = {Int. J. Quantum. Chem.},
Pages = {409},
Volume = {45},
Year = {1993}}
@article{MosSan-IJQC-91,
Author = {F. Moscardo and E. San-Fabian},
Journal = {Int. J. Quantum. Chem.},
Pages = {23},
Volume = {{40}},
Year = {1991}}
@article{MosSan-PRA-91,
Author = {F. Moscard\'o and E. San-Fabi\'an},
Journal = {Phys. Rev. A},
Pages = {1549},
Volume = {44},
Year = {1991}}
@article{MosSchLeeKal-JCP-82,
Author = {J. W. Moskowitz and K. E. Schmidt and M. A. Lee and M. H. Kalos},
Journal = {J. Chem. Phys.},
Pages = {349},
Title = {{A new look at correlation energy in atomic and molecular systems. II. The application of the Green's function Monte Carlo method to LiH}},
Volume = {77},
Year = {1982}}
@article{MosYabBon-TEC-66,
Author = {A. F. Moskvin and O. P. Yablonskii and L. F. Bondar},
Journal = {Theor. Exp. Chem.},
Pages = {636},
Volume = {2},
Year = {1966}}
@article{MugPalNavEgu-PR-04,
Author = {J. G. Muga and J. P. Palao and B. Navarro and I. L. Egusquiza},
Journal = {Phys. Rep.},
Pages = {357},
Volume = {395},
Year = {2004}}
@article{Mul-PLA-84,
Author = {A. M. K. M{\"u}ller},
Journal = {Phys. Lett. A},
Pages = {446},
Volume = {105},
Year = {1984}}
@article{murray:7145,
Author = {Christopher W. Murray and Nicholas C. Handy and Roger D. Amos},
Journal = {The Journal of Chemical Physics},
Keywords = {OZONE; SULFUR; BERYLLIUM; HYDROCARBONS; PERTURBATION THEORY; DENSITY FUNCTIONAL METHOD; ACCURACY; DIMERS; GROUND STATES; PHYSICAL PROPERTIES},
Number = {9},
Pages = {7145-7151},
Publisher = {AIP},
Title = {A study of O[sub 3], S[sub 3], CH[sub 2], and Be[sub 2] using Kohn--Sham theory with accurate quadrature and large basis sets},
Url = {http://link.aip.org/link/?JCP/98/7145/1},
Volume = {98},
Year = {1993},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/98/7145/1}}
@article{MusAng-CTC-15,
Abstract = {Abstract The charge density response function and the exchange hole are closely related to each other via the fundamental fluctuation--dissipation theorem of physics. A simple approximate model of the static response function is visually compared on several examples in order to demonstrate this relationship. This study is completed by illustrating the well-known isomorphism between the exchange hole and the square of the dominant localized orbital lying in the space region of the reference point of the exchange hole function. The implications of these relationships for the interpretation of common chemical concepts, such as delocalization, are discussed. },
Author = {Bastien Mussard and J\'anos G. \'Angy\'an},
Doi = {http://dx.doi.org/10.1016/j.comptc.2014.10.039},
Issn = {2210-271X},
Journal = {Computational and Theoretical Chemistry},
Keywords = {Topological analysis},
Note = {Special Issue: Understanding structure and reactivity from topology and beyond},
Number = {0},
Pages = {44 - 52},
Title = {Relationships between charge density response functions, exchange holes and localized orbitals},
Url = {http://www.sciencedirect.com/science/article/pii/S2210271X14004952},
Volume = {1053},
Year = {2015},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S2210271X14004952},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.comptc.2014.10.039}}
@article{MusAng-TCA-15,
Author = {B. Mussard and J. G. \'Angy\'an},
Doi = {http://dx.doi.org/10.1007/s00214-015-1751-2},
Journal = {Theor. Chem. Acc.},
Pages = {148},
Volume = {134},
Year = {2015},
Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-015-1751-2}}
@incollection{MusCocAssOttUmrTou-AQC-18,
Author = {B. Mussard and E. Coccia and R. Assaraf and M. Otten and C. J. Umrigar and J. Toulouse},
Booktitle = {Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems},
Doi = {10.1016/bs.aiq.2017.05.005},
Editor = {P. E. Hoggan},
Pages = {255-270},
Publisher = {Academic Press},
Series = {Advances in Quantum Chemistry Vol. 76},
Title = {Time-dependent linear-response variational Monte Carlo},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1016/bs.aiq.2017.05.005}}
@article{MusReiAngTou-JCP-15,
Author = {B. Mussard and P. Reinhardt and J. G. \'Angy\'an and J. Toulouse},
Date-Modified = {2019-05-13 20:49:39 +0200},
Journal = {J. Chem. Phys.},
Note = {Erratum: J. Chem. Phys. {\bf 142}, 219901 (2015)},
Pages = {154123},
Title = {Spin-Unrestricted Random-Phase Approximation With Range Separation: Benchmark On Atomization Energies And Reaction Barrier Heights},
Volume = {142},
Year = {2015}}
@misc{MusReiAngTou-JJJ-XX-note,
Note = {See the supplementary material for the detailed results of the calculations on the AE49 and DBH24/08 datasets.}}
@article{MusRocJanAng-JCTC-16,
Author = {B. Mussard and D. Rocca and G. Jansen and J. G. \'Angy\'an},
Doi = {10.1021/acs.jctc.5b01129},
Journal = {J. Chem. Theory Comput.},
Pages = {2191-2202},
Title = {Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation: Inclusion of Exchange Effects},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b01129}}
@article{MusRocJanAng-JJJ-XX,
Author = {B. Mussard and D. Rocca and G. Jansen and J. G. \'Angy\'an},
Note = {unpublished}}
@article{MusSzaAng-JCTC-14,
Author = {B. Mussard and P. G. Szalay and J. G. \'Angy\'an},
Journal = {J. Chem. Theory Comput.},
Pages = {1968},
Volume = {10},
Year = {2014}}
@misc{MusTou-JJJ-XX,
Author = {B. Mussard and J. Toulouse},
Note = {Fractional-charge and fractional-spin errors in range-separated density-functional theory, Mol. Phys., to appear (2016); preprint arXiv:1607.03621}}
@article{MusTou-MP-17,
Author = {Bastien Mussard and Julien Toulouse},
Journal = {Mol. Phys.},
Pages = {161-173},
Title = {Fractional-charge and fractional-spin errors in range-separated density-functional theory},
Volume = {115},
Year = {2017}}
@article{Nag-IJQC-04,
Author = {A. Nagy},
Journal = {Int. J. Quantum Chem.},
Pages = {256},
Volume = {99},
Year = {2004}}
@article{Nag-IJQC-98,
Author = {A. Nagy},
Journal = {Int. J. Quantum Chem.},
Pages = {681},
Volume = {70},
Year = {1998}}
@article{Nag-JCP-06,
Author = {\'A. Nagy},
Journal = {J. Chem. Phys.},
Pages = {184104},
Volume = {125},
Year = {2006}}
@article{NagLev-PRA-01,
Author = {A. Nagy and M. Levy},
Journal = {Phys. Rev. A},
Pages = {052502},
Volume = {63},
Year = {2001}}
@article{nagy:134107,
Author = {A. Nagy and S. Liu and L. Bartolloti},
Eid = {134107},
Journal = {The Journal of Chemical Physics},
Keywords = {density functional theory; potential energy functions},
Number = {13},
Numpages = {5},
Pages = {134107},
Publisher = {AIP},
Title = {Generalized density functional theory for degenerate states},
Url = {http://link.aip.org/link/?JCP/122/134107/1},
Volume = {122},
Year = {2005},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/122/134107/1}}
@article{NalPar-JCP-82,
Author = {Roman F. Nalewajski and Robert G. Parr},
Journal = {J. Chem. Phys.},
Note = {[In Eq.~(70) of this paper the minimization over potentials should actually be a maximization.]},
Pages = {399-407},
Publisher = {AIP},
Title = {Legendre transforms and Maxwell relations in density functional theory},
Volume = {77},
Year = {1982}}
@article{NalPar-JCP-fr-82,
Author = {Roman F. Nalewajski and Robert G. Parr},
Journal = {J. Chem. Phys.},
Note = {[Dans l'\'equation~(70) de cet article la minimisation sur le potentiel est en r\'ealit\'e une maximisation.]},
Pages = {399-407},
Publisher = {AIP},
Title = {Legendre transforms and Maxwell relations in density functional theory},
Volume = {77},
Year = {1982}}
@article{NeeSchKosSchGri-JCTC-09,
Author = {F. Neese and T. Schwabe and S. Kossmann and B. Schirmer and S. Grimme},
Journal = {J. Chem. Theory Comput.},
Pages = {3060},
Volume = {5},
Year = {2009}}
@article{NesPey-JPB-90,
Author = {B. M. Nestmann and S. D. Peyerimhoff},
Journal = {J. Phys. B},
Pages = {L773},
Volume = {23},
Year = {1990}}
@article{NeuBae-JCP-89a,
Author = {D. Neuhasuer and M. Baer},
Journal = {J. Chem. Phys.},
Pages = {4351},
Volume = {90},
Year = {1989}}
@article{NeuHan-CPL-96,
Author = {R. Neumann and N. C. Handy},
Journal = {Chem. Phys. Lett.},
Pages = {19},
Volume = {252},
Year = {1996}}
@article{NeuNobHan-MP-96,
Author = {R. Neumann and R. H. Nobes and N. C. Handy},
Journal = {Mol. Phys.},
Pages = {1},
Volume = {87},
Year = {1996}}
@article{NguDayPac-JCP-11,
Author = {K. A. Nguyen and P. N. Day and R. Pachter},
Journal = {J. Chem. Phys.},
Pages = {074109},
Volume = {135},
Year = {2011}}
@article{NguGal-JCP-10,
Author = {Huy-Viet Nguyen and Giulia Galli},
Journal = {J. Chem. Phys.},
Pages = {044109},
Volume = {132},
Year = {2010}}
@article{NguGir-PRB-09,
Author = {Huy-Viet Nguyen and Stefano de Gironcoli},
Journal = {Phys. Rev. B.},
Pages = {205114},
Volume = {79},
Year = {2009}}
@book{Nie-BOOK-92,
Author = {Harald Niederreiter},
Publisher = {Society for Industrial and Applied Mathematics},
Title = {Random Number Generation and Quasi-Monte Carlo Methods},
Year = {1992}}
@article{NieJorOdd-JCP-80,
Author = {E. S. Nielsen and P. J{\o}rgensen and J. Oddershede},
Journal = {J. Chem. Phys.},
Pages = {6238},
Volume = {73},
Year = {1980}}
@article{NigBlo-PRB-86,
Author = {M. P. Nightingale and H. W. J. Bl\"ote},
Journal = {Phys. Rev. B},
Pages = {659},
Title = {{Gap of the linear spin-1 Heisenberg antiferromagnet: A Monte Carlo calculation}},
Volume = {33},
Year = {1986}}
@article{NigBlo-PRL-88,
Author = {M. P. Nightingale and H. Blote},
Journal = {Phys. Rev. Lett.},
Pages = {1562},
Volume = {60},
Year = {1988}}
@article{NigMel-PRL-01,
Author = {M. P. Nightingale and V. Melik-Alaverdian},
Journal = {Phys. Rev. Lett.},
Pages = {043401},
Title = {{Optimization of ground- and excited-state wave functions and van der Waals clusters}},
Volume = {87},
Year = {2001}}
@book{NigUmr-BOOK-99,
Address = {Dordrecht},
Editor = {M. P. Nightingale and C. J. Umrigar},
Publisher = {Kluwer},
Series = {NATO ASI Ser. C 525},
Title = {Quantum Monte Carlo Methods in Physics and Chemistry},
Year = {1999}}
@incollection{NigUmr-INC-98,
Address = {NY},
Author = {M. P. Nightingale and C. J. Umrigar},
Booktitle = {Monte Carlo Methods in Chemistry},
Editor = {D. M. Ferguson and J. I. Siepmann and D. G. Truhlar},
Pages = {Chapter 4},
Publisher = {Wiley},
Series = {Advances in Chemical Physics Vol. 105},
Year = {1998}}
@article{Nik-PRB-74,
Author = {G. Niklasson},
Journal = {Phys. Rev. B.},
Pages = {3052},
Volume = {{10}},
Year = {1974}}
@article{NiqFucGon-JCP-03,
Author = {Y. M. Niquet and M. Fuchs and X. Gonze},
Journal = {J. Chem. Phys.},
Pages = {9504},
Volume = {118},
Year = {2003}}
@article{NiqFucGon-PRL-03,
Author = {Y. M. Niquet and M. Fuchs and X. Gonze},
Journal = {Phys. Rev. Lett.},
Pages = {219301},
Volume = {90},
Year = {2003}}
@article{NiqGon-PRB-04,
Author = {Y. M. Niquet and X. Gonze},
Journal = {Phys. Rev. B},
Pages = {245115},
Volume = {70},
Year = {2004}}
@misc{Nis-BOOK-05,
Title = {NIST Chemistry WebBook, NIST Standard Reference Database Number 69, June 2005 Release},
Url = {http://webbook.nist.gov/chemistry York},
Bdsk-Url-1 = {http://webbook.nist.gov/chemistry%20York}}
@book{NIST-BOOK-05,
Address = {Gaithersburg},
Editor = {P. J. Linstrom and W. G. Mallard},
Publisher = {NIST},
Title = {NIST Chemistry WebBook, NIST Standard Reference Database Number 69},
Year = {June 2005}}
@misc{NIST-BOOK-15,
Author = {{NIST Computational Chemistry Comparison and Benchmark Database}},
Editor = {{Russell D. Johnson III}},
Title = {{NIST Standard Reference Database Number 101, Release 17b}},
Url = {http://cccbdb.nist.gov/},
Year = {September 2015},
Bdsk-Url-1 = {http://cccbdb.nist.gov/}}
@article{NogHiyAkiKog-JCP-14,
Author = {Y. Noguchi and M. Hiyama and H. Akiyama and N. Koga},
Journal = {J. Chem. Phys.},
Pages = {044309},
Volume = {141},
Year = {2014}}
@article{NooShaMuk-MP-05,
Author = {M. Nooijen and K. R. Shamasundary and D. Mukherjee},
Journal = {Mol. Phys.},
Pages = {2277},
Volume = {103},
Year = {2005}}
@article{NorJieSer-JCP-03,
Author = {P. Norman and A. Jiemchooroj and Bo E. Sernelius},
Journal = {J. Chem. Phys.},
Pages = {9167},
Volume = {118},
Year = {2003}}
@article{NozPin-PR-58,
Author = {P. Nozi\`eres and D. Pines},
Journal = {Phys. Rev.},
Pages = {442},
Volume = {111},
Year = {1958}}
@article{Odd-AQC-78,
Author = {Jens Oddershede},
Journal = {Adv. Quantum Chem.},
Pages = {275},
Title = {Polarization Propagator Calculations},
Volume = {11},
Year = {1978}}
@article{OddJor-JCP-77,
Author = {J. Oddershede and P. J{\o}rgensen},
Journal = {J. Chem. Phys.},
Pages = {1541},
Volume = {66},
Year = {1977}}
@article{OlePalOniDel-PRB-99,
Author = {Valerio Olevano and Maurizia Palummo and Giovanni Onida and Rodolfo Del Sole},
Journal = {Phys. Rev. B},
Pages = {14224},
Volume = {{60}},
Year = {1999}}
@article{OliBotMar-PCCP-11,
Author = {M. J. T. Oliveira and S. Botti and M. A. L. Marques},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {15055},
Volume = {13},
Year = {2011}}
@article{OliPer-PRA-79,
Author = {G. L. Oliver and J. P. Perdew},
Journal = {Phys. Rev. A},
Pages = {397},
Volume = {20},
Year = {1979}}
@article{OniReiRub-RMP-02,
Author = {G. Onida and L. Reining and A. Rubio},
Journal = {Rev. Mod. Phys.},
Pages = {601},
Title = {{Electronic excitations: density-functional versus many-body Green's-function approaches}},
Volume = {74},
Year = {2002}}
@article{OrtBal-PRB-94,
Author = {G. Ortiz and P. Ballone},
Journal = {Phys. Rev. B},
Pages = {1391},
Volume = {{50}},
Year = {1994}}
@article{OrtBal-PRB-err-97,
Author = {G. Ortiz and P. Ballone},
Journal = {Phys. Rev. B},
Pages = {9970},
Volume = {{56}},
Year = {1997}}
@misc{Ort-PROG-XX,
Author = {P. Reinhardt},
Note = {Different programs to perform ab-initio calculations within highly localized orbitals (Toulouse-Dresden-Paris, 1998--), unpublished}}
@article{OsiGisSniBae-JCP-97,
Author = {{V. P. Osinga, S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends}},
Journal = {J. Chem. Phys.},
Pages = {5091},
Volume = {106},
Year = {1997}}
@article{OstKar-CPL-71,
Author = {N. Ostlund and M. Karplus},
Journal = {Chem. Phys. Lett.},
Pages = {450},
Volume = {11},
Year = {1971}}
@misc{OthMonMar-ARX-16,
Author = {{A. A. Othman, M. de Montigny, and F. Marsiglio}},
Note = {\url{http://arxiv.org/abs/1612.06706}},
Title = {The Coulomb potential in quantum mechanics revisited}}
@article{Ove-CJP-95,
Author = {A. W. Overhauser},
Journal = {Can. J. Phys.},
Pages = {683},
Volume = {{73}},
Year = {1995}}
@article{PacBye-JCP-66,
Author = {{R. T. Pack and W. Byers-Brown}},
Journal = {J. Chem. Phys.},
Pages = {556},
Title = {{Cusp conditions for molecular wavefunctions}},
Volume = {45},
Year = {1966}}
@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.},
Pages = {094103},
Volume = {132},
Year = {2010}}
@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.},
Pages = {154709},
Volume = {124},
Year = {2006}}
@article{PaiMarKre-JCP-07,
Author = {Joachim Paier and Martijn Marsman and Georg Kresse},
Doi = {10.1063/1.2747249},
Eid = {024103},
Journal = {The Journal of Chemical Physics},
Keywords = {HF calculations; density functional theory; heat of formation; lattice constants; electron gas; electron correlations; elastic moduli},
Number = {2},
Numpages = {10},
Pages = {024103},
Publisher = {AIP},
Title = {Why does the B3LYP hybrid functional fail for metals?},
Url = {http://link.aip.org/link/?JCP/127/024103/1},
Volume = {127},
Year = {2007},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/127/024103/1},
Bdsk-Url-2 = {https://doi.org/10.1063/1.2747249}}
@article{PaiRenRinScuGruKreSch-NJP-12,
Author = {Joachim Paier and Xinguo Ren and Patrick Rinke and Gustavo E. Scuseria and Andreas Gr\"uneis and Georg Kresse and Matthias Scheffler},
Journal = {New J. Phys.},
Pages = {043002},
Volume = {14},
Year = {2012}}
@article{PalCiz-JCP-70,
Author = {J. Paldus and J. {\v C}i{\v z}ek},
Journal = {J. Chem. Phys.},
Pages = {2919},
Volume = {52},
Year = {1970}}
@article{PalCis-JCP-71,
Author = {J. Paldus and J. {\v C}i{\v z}ek},
Journal = {J. Chem. Phys.},
Pages = {2293},
Volume = {54},
Year = {1971}}
@article{PalCiz-PRA-70,
Author = {J. Paldus and J. {\v C}i{\v z}ek},
Journal = {Phys. Rev. A},
Pages = {2268},
Volume = {2},
Year = {1970}}
@article{Pal-JCP-77,
Author = {J. Paldus},
Journal = {J. Chem. Phys.},
Pages = {303},
Volume = {67},
Year = {1977}}
@article{PalOniDelCorRei-PRB-99,
Author = {Maurizia Palummo and Giovanni Onida and Rodolfo Del Sole and Massimiliano Corradini and Lucia Reining},
Journal = {Phys. Rev. B},
Pages = {11329},
Volume = {{60}},
Year = {1999}}
@article{PalPavHubSch-EPJB-11,
Author = {G. Pal and Y. Pavlyukh and W. H\"ubner and H. C. Schneider},
Journal = {Eur. Phys. J. B.},
Pages = {327},
Volume = {79},
Year = {2011}}
@article{Pan-CPL-93,
Author = {I. Panas},
Journal = {Chem. Phys. Lett.},
Pages = {255},
Volume = {201},
Year = {1993}}
@article{pan:5642,
Author = {Xiao-Yin Pan and Viraht Sahni},
Issue = {12},
Journal = {The Journal of Chemical Physics},
Keywords = {ground states; molecular configurations; density functional theory; Schrodinger equation; ionisation potential; wave functions; eigenvalues and eigenfunctions; electron correlations; hydrogen},
Page = {5642-5649},
Publisher = {AIP},
Title = {Quantal density functional theory of the hydrogen molecule},
Url = {http://link.aip.org/link/?JCP/120/5642/1},
Volume = {120},
Year = {2004},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/120/5642/1}}
@article{PaqTou-JCP-18,
Author = {Julien Paquier and Julien Toulouse},
Doi = {10.1063/1.5049773},
Journal = {J. Chem. Phys.},
Pages = {174110},
Title = {Four-component relativistic range-separated density-functional theory: Short-range exchange local-density approximation},
Volume = {149},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5049773}}
@misc{PaqTou-JJJ-XX-note,
Note = {See Supplementary Information for details on the calculation of the sums over spins in Eqs.~(\ref{epsxC}) and (\ref{epsxB}), details on the calculation of the large-$\ct$ expansions in Eqs.~(\ref{epsCsrasymp}) and~(\ref{epsBsrasymp}), and for a Mathematica notebook containing the complete expressions of the large-$\ct$ expansions in Eqs.~(\ref{epsCsrasymp}) and~(\ref{epsBsrasymp}) and of the Pad\'e approximants in Eqs.~(\ref{PadeC}) and~(\ref{PadeB}).}}
@article{parr:3801,
Author = {Robert G. Parr and Robert A. Donnelly and Mel Levy and William E. Palke},
Journal = {The Journal of Chemical Physics},
Number = {8},
Pages = {3801-3807},
Publisher = {AIP},
Title = {Electronegativity: The density functional viewpoint},
Url = {http://link.aip.org/link/?JCP/68/3801/1},
Volume = {68},
Year = {1978},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/68/3801/1}}
@book{ParYan-BOOK-89,
Address = {New York},
Author = {R. G. Parr and W. Yang},
Publisher = {Oxford University Press},
Title = {Density-Functional Theory of Atoms and Molecules},
Year = {1989}}
@article{PasGidPer-PRA-13,
Author = {E. Pastorczak and N. I. Gidopoulos and K. Pernal},
Journal = {Phys. Rev. A},
Pages = {062501},
Volume = {87},
Year = {2013}}
@article{PatCenJezJezSza-JPCA-07,
Author = {Konrad Patkowski and Wojciech Cencek and M. Jeziorska and B. Jeziorski and Krzysztof Szalewicz},
Journal = {J. Phys. Chem. A},
Pages = {7611},
Volume = {111},
Year = {2007}}
@article{PatVas-PRB-72,
Author = {K. N. Pathak and P. Vashishta},
Journal = {Phys. Rev. B.},
Pages = {3649},
Volume = {{7}},
Year = {1972}}
@book{Pauncz-BOOK-79,
Address = {New York},
Author = {R. Pauncz},
Publisher = {Plenum Press},
Title = {Spin Eigenfunctions},
Year = {1979}}
@article{PauPilTouEll-JCP-10,
Author = {Fran\c{c}oise Pauzat and Julien Pilm\'e and Julien Toulouse and Yves Ellinger},
Journal = {J. Chem. Phys.},
Pages = {054301},
Title = {About the collapse of the 3.3 µm CH stretching band with ionization in polycyclic aromatic hydrocarbons: Configuration interaction and quantum Monte Carlo studies of the CH fragment},
Volume = {133},
Year = {2010}}
@article{PeaBenHelToz-JCP-08,
Author = {M. J. Peach and P. Benfield and T. Helgaker and D. J. Tozer},
Journal = {J. Chem. Phys.},
Pages = {044118},
Volume = {128},
Year = {2008}}
@article{PeaCohToz-PCCP-06,
Author = {M. J. G. Peach and A. J. Cohen and D. J. Tozer},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {4543},
Volume = {8},
Year = {2006}}
@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.},
Pages = {558},
Volume = {8},
Year = {2006}}
@article{PeaTeaHelToz-JCTC-15,
Author = {M. J. G. Peach and A. M. Teale and T. Helgaker and D. J. Tozer},
Journal = {J. Chem. Theory Comput.},
Pages = {5262},
Volume = {11},
Year = {2015}}
@article{PeaToz-JPCA-12,
Author = {M. J. G. Peach and D. J. Tozer},
Journal = {J. Phys. Chem. A},
Pages = {9783},
Volume = {116},
Year = {2012}}
@misc{PedJen-JJJ-XX,
Author = {J. K. Pedersen and H. J. A. Jensen},
Note = {(unpublished)},
Title = {{A second order MCSCF-DFT hybrid algorithm}}}
@misc{PedJen-JJJ-XX_fr,
Author = {J. K. Pedersen and H. J. A. Jensen},
Note = {non publi{\'e}}}
@phdthesis{Ped-THESIS-04,
Address = {Odense},
Author = {J. K. Pedersen},
School = {University of Southern Denmark},
Title = {Description of correlation and relativistic effects in calculations of molecular properties},
Type = {{PhD thesis}},
Year = {2004}}
@article{PeiNecWar-PRA-03,
Author = {K. Peirs and D. Van Neck and M. Waroquier},
Eid = {012505},
Issue = {1},
Journal = {Physical Review A (Atomic, Molecular, and Optical Physics)},
Keywords = {density functional theory; atomic structure; Green's function methods; ab initio calculations},
Numpages = {12},
Page = {012505},
Publisher = {APS},
Title = {Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms},
Url = {http://link.aps.org/abstract/PRA/v67/e012505},
Volume = {67},
Year = {2003},
Bdsk-Url-1 = {http://link.aps.org/abstract/PRA/v67/e012505}}
@article{PerBurErn-PRL-96,
Author = {J. P. Perdew and K. Burke and M. Ernzerhof},
Journal = {Phys. Rev. Lett.},
Pages = {3865},
Title = {Generalized Gradient Approximation Made Simple},
Volume = {77},
Year = {1996}}
@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},
Journal = {Phys. Rev. B},
Pages = {6671},
Volume = {{46}},
Year = {1992}}
@book{PerEngDreGroGodNogCasMar-BOOK-03,
Address = {Berlin},
Editor = {C. Fiolhais and F. Nogueira and M. A. L. Marques},
Publisher = {Springer},
Series = {Vol. 620 of Lecture Notes in Physics},
Title = {A Primer in Density Functional Theory},
Year = {2003}}
@article{PerErnBur-JCP-96,
Author = {J. P. Perdew and M. Ernzerhof and K. Burke},
Journal = {J. Chem. Phys},
Pages = {9982},
Volume = {105},
Year = {1996}}
@article{PerErnBurSav-IJQC-97,
Author = {J. P. Perdew and M. Ernzerhof and K. Burke and A. Savin},
Journal = {Int. J. Quantum Chem.},
Pages = {197},
Volume = {{61}},
Year = {1997}}
@article{PerGieGriBae-JCP-07,
Author = {K. Pernal and K. Giesbertz and O. Gritsenko and E. J. Baerends},
Journal = {J. Chem. Phys.},
Pages = {214101},
Volume = {127},
Year = {2007}}
@article{PerGriBae-PRA-07,
Author = {K. Pernal and O. Gritsenko and E. J. Baerends},
Journal = {Phys. Rev. A},
Pages = {012506},
Volume = {75},
Year = {2007}}
@article{Per-IJQC-93,
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},
Volume = {372},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1098/rsta.2012.0476}}
@article{PhiKanZgi-JCP-15,
Author = {J. J. Phillips and A. A. Kananenka and D. Zgid},
Journal = {J. Chem. Phys.},
Pages = {194108},
Volume = {142},
Year = {2015}}
@article{PicGos-MP-73,
Author = {B. T. Pickup and O. Goscinski},
Journal = {Mol. Phys.},
Pages = {1013},
Volume = {26},
Year = {1973}}
@book{PinNoz-BOOK-89,
Author = {D. Pines and P. Nozi\`eres},
Publisher = {Addison-Wesley Publishing Company},
Title = {The Theory of Quantum Liquids},
Year = {1989}}
@article{PisDov-IJQC-80,
Author = {C. Pisani and R. Dovesi},
Journal = {Int. J. Quantum Chem.},
Pages = {501},
Volume = {17},
Year = {1980}}
@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.},
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},
Journal = {The Journal of Chemical Physics},
Keywords = {organic compounds; silicon compounds; coupled cluster calculations; configuration interactions},
Number = {21},
Pages = {10275-10282},
Publisher = {AIP},
Title = {Assessment of the single-root multireference Brillouin--Wigner coupled- cluster method: Test calculations on CH[sub 2], SiH[sub 2], and twisted ethylene},
Url = {http://link.aip.org/link/?JCP/110/10275/1},
Volume = {110},
Year = {1999},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/110/10275/1}}
@article{PolColLeiStoWerSav-IJQC-03,
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}}
@article{PorDer-PRA-02,
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}}
@article{Pul-MP-69,
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.},
Url = {http://www.lct.jussieu.fr/pagesequipe/qmcmol/qmcmol/},
Bdsk-Url-1 = {http://www.lct.jussieu.fr/pagesequipe/qmcmol/qmcmol/}}
@misc{Quantumexpressoweb-PROG-XX,
Note = {\url{http://www.quantum-espresso.org}},
Title = {QUANTUM ESPRESSO, an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale}}
@article{RabBaeNeu-PRB-15,
Author = {E. Rabani and R. Baer and D. Neuhauser},
Journal = {Phys. Rev. B},
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},
Url = {http://link.aip.org/link/?JCP/20/1807/2},
Volume = {20},
Year = {1952},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/20/1807/2}}
@book{Rai-BOOK-72,
Address = {Amsterdam-London},
Author = {S. Raimes},
Publisher = {North-Holland Publishing Company},
Title = {Many-electron theory},
Year = {1972}}
@article{Raj-ACP-80,
Author = {A. K. Rajagopal},
Journal = {Adv. Chem. Phys.},
Pages = {59},
Volume = {41},
Year = {1980}}
@article{RajCal-PRB-73,
Author = {A. K. Rajagopal and J. Callaway},
Journal = {Phys. Rev. B},
Pages = {1912},
Volume = {7},
Year = {1973}}
@article{Raj-JPC-78,
Author = {A. K. Rajagopal},
Journal = {J. Phys. C},
Pages = {L943},
Volume = {11},
Year = {1978}}
@article{RamLeoNeu-ARPC-16,
Author = {Krupa Ramasesha and Stephen R. Leone and Daniel M. Neumark},
Journal = {Annu. Rev. Phys. Chem.},
Pages = {41},
Title = {Real-Time Probing of Electron Dynamics Using Attosecond Time-Resolved Spectroscopy},
Volume = {67},
Year = {2016}}
@article{RamRaj-PRA-82,
Author = {M. V. Ramana and A. K. Rajagopal},
Journal = {Phys. Rev. A},
Pages = {96},
Year = {1982}}
@article{RasChi-JCP-96a,
Author = {V. A. Rassolov and D. M. Chipman},
Journal = {J. Chem. Phys.},
Pages = {1470},
Volume = {105},
Year = {1996}}
@article{RasChi-JCP-96b,
Author = {V. A. Rassolov and D. M. Chipman},
Journal = {J. Chem. Phys.},
Pages = {1479},
Volume = {105},
Year = {1996}}
@misc{RebSavTou-JJJ-XX,
Author = {E. Rebolini and A. Savin and J. Toulouse},
Note = {unpublished}}
@article{RebSavTou-MP-13,
Author = {E. Rebolini and A. Savin and J. Toulouse},
Journal = {Mol. Phys.},
Pages = {1219},
Title = {Electronic excitations from a linear-response range-separated hybrid scheme},
Volume = {111},
Year = {2013}}
@article{RebTeaHelSavTou-MP-18,
Author = {E. Rebolini and A. M. Teale and T. Helgaker and A. Savin and J. Toulouse},
Doi = {doi.org/10.1080/00268976.2017.1422811},
Journal = {Mol. Phys.},
Pages = {1443-1451},
Title = {Excitation energies from G\"orling--Levy perturbation theory along the range-separated adiabatic connection},
Volume = {116},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2017.1422811}}
@phdthesis{Reb-THESIS-14,
Author = {E. Rebolini},
School = {Universit\'e Pierre et Marie Curie},
Title = {Range-separated density-functional theory for molecular excitation energies},
Type = {{Th\`ese de doctorat}},
Url = {https://tel.archives-ouvertes.fr/tel-01027522},
Year = {2014},
Bdsk-Url-1 = {https://tel.archives-ouvertes.fr/tel-01027522}}
@phdthesis{Reb-THESIS-14_eng,
Author = {E. Rebolini},
School = {Universit\'e Pierre et Marie Curie},
Title = {Range-separated density-functional theory for molecular excitation energies},
Type = {{PhD thesis}},
Url = {https://tel.archives-ouvertes.fr/tel-01027522},
Year = {2014},
Bdsk-Url-1 = {https://tel.archives-ouvertes.fr/tel-01027522}}
@article{RebTou-JCP-16,
Author = {E. Rebolini and J. Toulouse},
Doi = {http://dx.doi.org/10.1063/1.4943003},
Journal = {J. Chem. Phys.},
Pages = {094107},
Title = {Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel},
Volume = {144},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4943003}}
@misc{RebTou-JJJ-XX-note1,
Note = {The last two terms of the kernel in Eq. (31) of Ref.~\onlinecite{ZhaSteYan-JCP-13} contain non-antisymmetrized two-electron integrals. However, these terms can also be written with a factor of $1/2$ and antisymmetrized two-electron integrals, leading to our Eq.~(\ref{eq:eff kernel iajb}).}}
@incollection{RebTouSav-INC-13,
Author = {E. Rebolini and J. Toulouse and A. Savin},
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},
Volume = {141},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4890652}}
@misc{RebTouTeaHelSav-JJJ-XX-sup,
Note = {See supplementary material at http://xxxxxxxx for the fits of the total and excitation energies.}}
@article{RebTouTeaHelSav-MP-15,
Author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin},
Doi = {http://dx.doi.org/10.1080/00268976.2015.1011248},
Journal = {Mol. Phys.},
Pages = {1740},
Title = {Excited states from range-separated density-functional perturbation theory},
Volume = {113},
Year = {2015},
Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2015.1011248}}
@article{RebTouTeaHelSav-PRA-15,
Author = {E. Rebolini and J. Toulouse and A. M. Teale and T. Helgaker and A. Savin},
Doi = {http://dx.doi.org/10.1103/PhysRevA.91.032519},
Journal = {Phys. Rev. A},
Pages = {032519},
Title = {Calculating excitation energies by extrapolation along adiabatic connections},
Volume = {91},
Year = {2015},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevA.91.032519}}
@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},
Pages = {081204(R)},
Volume = {92},
Year = {2015}}
@article{RefShaGovAutNeaBaeKro-PRL-12,
Author = {S. Refaely-Abramson and Sahar Sharifzadeh and Niranjan Govind and Jochen Autschbach and Jeffrey B. Neaton and Roi Baer and Leeor Kronik},
Journal = {Phys. Rev. Lett.},
Pages = {226405},
Volume = {109},
Year = {2012}}
@article{RegTha-JPB-84,
Author = {P. E. Regier and A. J. Thakkar},
Journal = {J. Phys. B},
Pages = {3391},
Volume = {17},
Year = {1984}}
@article{ReiMal-JCP-98,
Author = {P. Reinhardt and J. P. Malrieu},
Journal = {J. Chem. Phys.},
Pages = {7632},
Volume = {109},
Year = {1998}}
@article{ReiMal-JCP-99,
Author = {P. Reinhardt and J. P. Malrieu},
Journal = {J. Chem. Phys.},
Pages = {775},
Volume = {110},
Year = {1999}}
@article{ReiMalPovRub-IJQC-97,
Author = {P. Reinhardt and J.-P. Malrieu and A. Povill and J. Rubio},
Journal = {Int. J. Quantum Chem.},
Pages = {167},
Volume = {70},
Year = {1997}}
@article{ReiTho-ZP-25,
Author = {F. Reiche and W. Thomas},
Journal = {Z. Phys.},
Pages = {510},
Volume = {34},
Year = {1925}}
@misc{ReiTouAngSav-JJJ-XX,
Author = {P. Reinhardt and J. Toulouse and J. G. \'Angy\'an and A. Savin},
Note = {unpublished}}
@incollection{ReiTouAssUmrHog-INC-12,
Address = {Washington, DC},
Author = {P. Reinhardt and J. Toulouse and R. Assaraf and C. J. Umrigar and P. E. Hoggan},
Booktitle = {Advances in Quantum Monte Carlo},
Editor = {{S. Tanaka, S. M. Rothstein, and W. A. Lester, Jr.}},
Pages = {53-63},
Publisher = {American Chemical Society},
Series = {ACS Symposium Series Vol. 1094},
Title = {Quantum Monte Carlo Facing the Hartree-Fock Symmetry Dilemma: The Case of Hydrogen Rings},
Year = {2012}}
@article{ReiTouSav-TCA-18,
Author = {Peter Reinhardt and Julien Toulouse and Andreas Savin},
Doi = {10.1007/s00214-018-2370-5},
Journal = {Theor. Chem. Acc.},
Pages = {168},
Volume = {137},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/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.},
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},
Journal = {J. Mater. Sci.},
Keyword = {Chemistry and Materials Science},
Optnote = {10.1007/s10853-012-6570-4},
Opturl = {http://dx.doi.org/10.1007/s10853-012-6570-4},
Owner = {gambort},
Pages = {7447},
Publisher = {Springer Netherlands},
Timestamp = {2012.07.06},
Title = {Random-phase approximation and its applications in computational chemistry and materials science},
Volume = {47},
Year = {2012}}
@article{RenRinSch-PRB-09,
Author = {Ren, Xinguo and Rinke, Patrick and Scheffler, Matthias},
Doi = {10.1103/PhysRevB.80.045402},
Journal = {Phys. Rev. B},
Month = {Jul},
Number = {4},
Numpages = {8},
Pages = {045402},
Publisher = {American Physical Society},
Title = {Exploring the random phase approximation: Application to CO adsorbed on Cu(111)},
Volume = {80},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.80.045402}}
@article{RenTkaRinSch-PRL-11,
Author = {X. Ren and A. Tkatchenko and P. Rinke and M. Scheffler},
Journal = {Phys. Rev. Lett.},
Pages = {153003},
Volume = {106},
Year = {2011}}
@article{ReyCepAldLes-JCP-82,
Author = {P. J. Reynolds and D. M. Ceperley and B. J. Alder and W. A. Lester},
Journal = {J. Chem. Phys.},
Pages = {5593},
Title = {{Fixed-node quantum Monte Carlo for molecules}},
Volume = {77},
Year = {1982}}
@article{ReyDupLes-JCP-85,
Author = {P. J. Reynolds and M. Dupuis and W. A. Lester},
Journal = {J. Chem. Phys.},
Pages = {1983},
Volume = {82},
Year = {1985}}
@article{ReyOweLes-JCP-87,
Author = {P. J. Reynolds and R. K. Owen and W. A. Lester},
Journal = {J. Chem. Phys.},
Pages = {1905},
Title = {{Is there a zeroth order timestep error in diffusion quantum Monte Carlo?}},
Volume = {{87}},
Year = {1987}}
@article{ReySav-IJQC-98,
Author = {J. Rey and A. Savin},
Journal = {Int. J. Quantum. Chem.},
Pages = {581},
Volume = {{69}},
Year = {1998}}
@article{RheHea-JPCA-07,
Author = {Y. M. Rhee and M. Head-Gordon},
Journal = {J. Phys. Chem. A},
Pages = {5314},
Volume = {111},
Year = {2007}}
@article{RicAsh-PRB-94,
Author = {C. F. Richardson and N. W. Ashcroft},
Journal = {Phys. Rev. B},
Pages = {8170},
Volume = {{50}},
Year = {1994}}
@article{RilAnd-MP-03,
Author = {K. E. Riley and J. B. Anderson},
Journal = {Mol. Phys.},
Pages = {3129},
Volume = {101},
Year = {2003}}
@article{RocLuGal-JCP-10,
Author = {D. Rocca and D. Lu and G. Galli},
Journal = {J. Chem. Phys.},
Pages = {164109},
Volume = {133},
Year = {2010}}
@article{RoeVes-IJQC-05,
Author = {I. R{\o}eggen and L. Veseth},
Journal = {Int. J. Quantum Chem.},
Pages = {201},
Volume = {101},
Year = {2005}}
@article{RohGriBae-CPL-06,
Author = {D. Rohr and O. Gritsenko and E. J. Baerends},
Journal = {Chem. Phys. Lett.},
Pages = {336},
Volume = {432},
Year = {2006}}
@article{RohHer-JCP-08,
Author = {M. A. Rohrdanz and J. M. Herbert},
Journal = {J. Chem. Phys.},
Pages = {034107},
Volume = {129},
Year = {2008}}
@article{Roh-IJQC-00,
Author = {M. Rohlfing},
Journal = {Int. J. Quantum. Chem.},
Pages = {807},
Volume = {80},
Year = {2000}}
@article{RohLou-PRB-00,
Author = {M. Rohlfing and S. G. Louie},
Journal = {Phys. Rev. B},
Pages = {4927},
Volume = {62},
Year = {2000}}
@article{RohLou-PRL-98,
Author = {M. Rohlfing and S. G. Louie},
Journal = {Phys. Rev. Lett.},
Pages = {3320},
Volume = {80},
Year = {1998}}
@article{RohMarHer-JCP-09,
Author = {M. A. Rohrdanz and K. M. Martins and J. M. Herbert},
Journal = {J. Chem. Phys.},
Pages = {054112},
Volume = {130},
Year = {2009}}
@article{RohPer-JCP-11,
Author = {D. R. Rohr and K. Pernal},
Journal = {J. Chem. Phys.},
Pages = {074104},
Volume = {135},
Year = {2011}}
@article{RohTouPer-PRA-10,
Author = {D. R. Rohr and J. Toulouse and K. Pernal},
Journal = {Phys. Rev. A},
Pages = {052502},
Title = {Combining density-functional theory and density-matrix-functional theory},
Volume = {82},
Year = {2010}}
@article{RomGuyRei-JCP-09,
Author = {P. Romaniello and S. Guyot and L. Reining},
Journal = {J. Chem. Phys.},
Pages = {154111},
Volume = {131},
Year = {2009}}
@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.},
Pages = {044108},
Volume = {130},
Year = {2009}}
@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.},
Pages = {044108},
Volume = {130},
Year = {2009}}
@article{RooTaySie-CP-80,
Author = {B. O. Roos and P. R. Taylor and P. E. M. Siegbahn},
Journal = {Chem. Phys.},
Pages = {157},
Volume = {48},
Year = {1980}}
@article{RooSzuJas-TCA-87,
Author = {B. O. Roos and M. Szulkin and M. Jaszunski},
Journal = {Theoret. Chim. Acta},
Pages = {375},
Volume = {71},
Year = {1987}}
@article{RosPauFulSto-PRB-99,
Author = {Krzysztof Ro\'sciszewski and Beate Paulus and Peter Fulde and Hermann Stoll},
Journal = {Phys. Rev. B},
Pages = {7905},
Volume = {60},
Year = {1999}}
@article{Rot-CJC-13,
Author = {S. M. Rothstein},
Journal = {Can. J. Chem.},
Pages = {505},
Title = {{A survey on pure sampling in quantum Monte Carlo methods}},
Volume = {91},
Year = {2013}}
@article{RotVrb-JCP-87,
Author = {S. M. Rothstein and J. Vrbik},
Journal = {J. Chem. Phys.},
Pages = {1902},
Title = {{A Green's function used in diffusion Monte Carlo}},
Volume = {{87}},
Year = {1987}}
@article{Row-RMP-68,
Author = {D. J. Rowe},
Journal = {Rev. Mod. Phys.},
Pages = {153},
Volume = {40},
Year = {1968}}
@article{RudSalHelAgr-JCP-05,
Author = {E. Rudberg and P. Sa{\l}ek and T. Helgaker and H. {\AA}agren},
Journal = {J. Chem. Phys.},
Pages = {184108},
Volume = {123},
Year = {2005}}
@article{Rumer-32,
Author = {G. Rumer},
Journal = {Nachr. Ges. Wiss. Goettingen, Math.-Phys. Kl.},
Pages = {337},
Year = {1932}}
@article{RunGro-PRL-84,
Author = {E. Runge and E. K. U. Gross},
Journal = {Phys. Rev. Lett.},
Pages = {997},
Volume = {52},
Year = {1984}}
@article{RuzPerCso-JCP-11,
Author = {A. Ruzsinsky and J. P. Perdew and G. I. Csonka},
Journal = {J. Chem. Phys.},
Pages = {114110},
Volume = {134},
Year = {2011}}
@article{RuzPerCso-JCTC-10,
Author = {A. Ruzsinszky and J. P. Perdew and G. I. Csonka},
Journal = {J. Chem. Theory Comput.},
Pages = {127},
Volume = {6},
Year = {2010}}
@article{RuzPerCsoVydScu-JCP-06,
Author = {A. Ruzsinszky and J. P. Perdew and G. I. Csonka and O. A. Vydrov and G. E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {194112},
Volume = {125},
Year = {2006}}
@article{RuzPerCsoVydScu-JCP-07,
Author = {A. Ruzsinszky and J. P. Perdew and G. I. Csonka and O. A. Vydrov and G. E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {104102},
Volume = {126},
Year = {2007}}
@article{SagPer-PRA-08,
Author = {E. Sagvolden and J. P. Perdew},
Journal = {Phys. Rev. A},
Pages = {012517},
Volume = {77},
Year = {2008}}
@article{SahEhaNak-JCP-06,
Author = {B. Saha and M. Ehara and H. Nakatsuji},
Journal = {J. Chem. Phys.},
Pages = {014316},
Volume = {125},
Year = {2006}}
@article{SaiTiaCheReb-PRB-08,
Author = {N. Sai and M. L. Tiago and J. R. Chelikowsky and F. A. Reboredo},
Journal = {Phys. Rev. B},
Pages = {161306},
Volume = {77},
Year = {2008}}
@article{salvador:5046,
Author = {P. Salvador and I. Mayer},
Issue = {11},
Journal = {The Journal of Chemical Physics},
Keywords = {SCF calculations; molecular electronic states; integration; density functional theory},
Page = {5046-5052},
Publisher = {AIP},
Title = {Energy partitioning for ``fuzzy'' atoms},
Url = {http://link.aip.org/link/?JCP/120/5046/1},
Volume = {120},
Year = {2004},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/120/5046/1}}
@article{SamHar-JPB-06,
Author = {P. Samal and M. K. Harbola},
Journal = {J. Phys. B},
Pages = {4065},
Volume = {39},
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.},
Pages = {204304},
Volume = {138},
Year = {2013}}
@article{SanCivUsvTouShaMas-JCP-15,
Author = {G. Sansone and B. Civalleri and D. Usvyat and J. Toulouse and K. Sharkas and L. Maschio},
Doi = {http://dx.doi.org/10.1063/1.4922996},
Journal = {J. Chem. Phys.},
Pages = {102811},
Title = {Range-separated double-hybrid density-functional theory applied to periodic systems},
Volume = {143},
Year = {2015},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4922996}}
@article{SanPer-JCP-09,
Author = {J. C. Sancho-Garc\'ia and A. J. P\'erez-Jim\'enez},
Journal = {J. Chem. Phys.},
Pages = {084108},
Volume = {131},
Year = {2009}}
@article{SanPerMos-CPL-00,
Author = {J. C. Sancho-Garc\'ia and A. J. P\'erez-Jim\'enez and F. Moscard\'o},
Journal = {Chem. Phys. Lett.},
Pages = {245},
Volume = {{317}},
Year = {2000}}
@article{SanPerSavBreAda-JPCA-16,
Author = {J. C. Sancho-Garc\'ia and A. J. P\'erez-Jim\'enez and M. Savarese and E. Br\'emond and C. Adamo},
Journal = {J. Phys. Chem. A},
Pages = {1756},
Volume = {120},
Year = {2016}}
@article{San-PL-65,
Author = {E. A. Sanderson},
Journal = {Phys. Lett.},
Pages = {141},
Volume = {19},
Year = {1965}}
@article{SanRomOniMar-JCP-11,
Author = {D. Sangalli and P. Romaniello and G. Onida and A. Marini},
Journal = {J. Chem. Phys.},
Pages = {034115},
Title = {{Double excitations in correlated systems: A many-body approach}},
Volume = {134},
Year = {2011}}
@article{SarDomAguUga-JCP-92,
Author = {C. Sarasola and L. Dominguez and M. Aguado and J. M. Ugalde},
Journal = {J. Chem. Phys.},
Pages = {6778},
Volume = {96},
Year = {1992}}
@article{SarGalBue-CPC-99,
Author = {A. Sarsa and F. J. G\'alvez and E. Buend\'ia},
Journal = {Comp. Phys. Comm.},
Pages = {493},
Volume = {121},
Year = {1999}}
@article{SarGalBue-JCP-98,
Author = {A. Sarsa and F. J. G\'alvez and E. Buend\'ia},
Journal = {J. Chem. Phys.},
Pages = {7075},
Volume = {109},
Year = {1998}}
@article{SarUgaBoy-JPB-90,
Author = {C. Sarasola and J. M. Ugalde and R. J. Boyd},
Journal = {J. Phys. B},
Pages = {1095},
Volume = {23},
Year = {1990}}
@article{SatNak-JCP-09,
Author = {T. Sato and H. Nakai},
Journal = {J. Chem. Phys.},
Pages = {224104},
Volume = {131},
Year = {2009}}
@article{SatNak-JCP-10,
Author = {T. Sato and H. Nakai},
Journal = {J. Chem. Phys.},
Pages = {194101},
Title = {{Local response dispersion method. II. Generalized multicenter interactions}},
Volume = {133},
Year = {2010}}
@article{SauHel-JCC-02,
Author = {T. Saue and T. Helgaker},
Journal = {J. Comput. Chem.},
Pages = {814},
Volume = {23},
Year = {2002}}
@incollection{Sau-INC-02,
Author = {Trond Saue},
Booktitle = {Relativistic Electronic Structure Theory},
Doi = {10.1016/S1380-7323(02)80033-4},
Editor = {Peter Schwerdtfeger},
Pages = {332-400},
Publisher = {Elsevier},
Title = {Post Dirac-Hartree-Fock methods -- properties},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1016/S1380-7323(02)80033-4}}
@incollection{SauVis-INC-03,
Address = {Dordrecht},
Author = {T. Saue and L. Visscher},
Booktitle = {Theoretical Chemistry and Physics ofHeavy and Superheavy Elements},
Editor = {S. Wilson and U. Kaldor},
Pages = {211-267},
Publisher = {Kluwer},
Title = {Four-component electronic structure methods for molecules},
Year = {2003}}
@article{SavColAll-JCP-01,
Author = {A. Savin and F. Colonna and M. Allavena},
Journal = {J. Chem. Phys.},
Pages = {6827},
Volume = {115},
Year = {2001}}
@article{SavCol-JMS-00a,
Author = {A. Savin and F. Colonna},
Journal = {J. Mol. Struct. (Theochem)},
Pages = {501},
Volume = {{39}},
Year = {2000}}
@article{SavColPol-IJQC-03,
Author = {A. Savin and F. Colonna and R. Pollet},
Journal = {Int. J. Quantum. Chem.},
Pages = {166},
Title = {Adiabatic Connection Approach to Density Functional Theory of Electronic Systems},
Volume = {{93}},
Year = {2003}}
@incollection{SavColTeu-INC-98,
Address = {New York},
Author = {A. Savin and F. Colonna and J.-M. Teuler},
Booktitle = {Electronic Density Functional Theory: Recent Progress and New Directions},
Editor = {J. F. Dobson and G. Vignale and M. P. Das},
Pages = {69},
Publisher = {Plenum Press},
Title = {Adiabatic Coupling in the Helium and the Beryllium Series},
Year = {1998}}
@article{Sav-CP-09,
Author = {A. Savin},
Journal = {Chem. Phys.},
Pages = {91},
Volume = {356},
Year = {2009}}
@article{SavFla-IJQC-95,
Author = {A. Savin and H.-J. Flad},
Journal = {Int. J. Quantum. Chem.},
Pages = {327},
Volume = {{56}},
Year = {1995}}
@article{Sav-IJQC-88,
Author = {A. Savin},
Journal = {Int. J. Quantum. Chem.},
Pages = {59},
Volume = {{22}},
Year = {1988}}
@incollection{Sav-INC-91,
Address = {New York},
Author = {A. Savin},
Booktitle = {Density functional methods in chemistry},
Editor = {J.K. Labanowski and J.W. Andzelm},
Pages = {213},
Publisher = {Springer-Verlag},
Title = {Correlation contributions from density functionals},
Year = {1991}}
@incollection{Sav-INC-96a,
Author = {A. Savin},
Booktitle = {Recent Advances in Density Functional Theory},
Editor = {D. P. Chong},
Pages = {129-148},
Publisher = {World Scientific},
Title = {Beyond the Kohn-Sham Determinant},
Year = {1996}}
@incollection{Sav-INC-96,
Address = {Amsterdam},
Author = {A. Savin},
Booktitle = {Recent Developments of Modern Density Functional Theory},
Editor = {J. M. Seminario},
Pages = {327-357},
Publisher = {Elsevier},
Title = {On Degeneracy, Near Degeneracy and Density Functional Theory},
Year = {1996}}
@article{Sav-JCP-11,
Author = {A. Savin},
Journal = {J. Chem. Phys.},
Pages = {214108},
Volume = {134},
Year = {2011}}
@article{Sav-JCP-14,
Author = {A. Savin},
Journal = {J. Chem. Phys.},
Pages = {18A509},
Volume = {140},
Year = {2014}}
@article{Sav-JCP-89,
Author = {A. Savin},
Journal = {J. chim. phys.},
Pages = {757},
Volume = {{86}},
Year = {1989}}
@article{Sav-JCTC-09,
Author = {A. Savin},
Journal = {J. Chem. Theory Comput.},
Pages = {822},
Volume = {5},
Year = {2009}}
@incollection{SavStoPre-INC-84,
Address = {New York},
Author = {A. Savin},
Booktitle = {Local Density Approximations in Quantum Chemistry and Solid State Physics},
Editor = {J. P. Dahl and J. Avery},
Pages = {263},
Publisher = {Plenum},
Year = {1984}}
@article{SavStoPre-TCA-86,
Author = {A. Savin and H. Stoll and H. Preuss},
Journal = {Theor. Chim. Acta},
Pages = {407},
Volume = {{70}},
Year = {1986}}
@misc{Sce-ARX-09,
Author = {A. Scemama},
Note = {\url{http://arxiv.org/abs/0909.5012v1}}}
@article{SceBenJacCafLoo-JCP-18,
Author = {Scemama,Anthony and Benali,Anouar and Jacquemin,Denis and Caffarel,Michel and Loos,Pierre-Fran{\c c}ois},
Date-Modified = {2019-05-13 21:00:29 +0200},
Journal = {J. Chem. Phys.},
Pages = {034108},
Title = {Excitation Energies From Diffusion Monte Carlo Using Selected Configuration Interaction Nodes},
Volume = {149},
Year = {2018}}
@misc{SceFil-ARX-XX,
Author = {A. Scemama and C. Filippi},
Url = {http://arxiv.org/abs/cond-mat/0511278},
Bdsk-Url-1 = {http://arxiv.org/abs/cond-mat/0511278}}
@article{SceFil-PRB-06,
Author = {A. Scemama and C. Filippi},
Journal = {Phys. Rev. B},
Pages = {241101},
Volume = {73},
Year = {2006}}
@article{Sch-AP-59,
Author = {C. Schwartz},
Journal = {Ann. Phys. (N.Y.)},
Pages = {156},
Volume = {6},
Year = {1959}}
@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},
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}}
@article{SekMaeKam-MP-05,
Author = {H. Sekino and Y. Maeda and M. Kamiya},
Journal = {Mol. Phys.},
Pages = {2183},
Volume = {103},
Year = {2005}}
@article{SenHedAlaKneFro-MP-16,
Author = {B. Senjean and E. D. Hedeg{\aa}rd and Md. M. Alam and S. Knecht and E. Fromager},
Journal = {Mol. Phys.},
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}}
@article{ShaHib-ChemEurJ07,
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}}
@article{ShaHor-PR-53,
Author = {R. T. Sharp and G. K. Horton},
Journal = {Phys. Rev.},
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},
Journal = {Phys. Rev. Lett.},
Pages = {133002},
Volume = {112},
Year = {2014}}
@article{SheVanYamSch-JMS-97,
Author = {C. D. Sherrill and T. J. {Van Huis} and Y. Yamaguchi and H. F. Schaefer},
Date-Modified = {2019-05-28 22:52:17 +0200},
Journal = {J. Mol. Struct. (THEOCHEM)},
Pages = {139-156},
Title = {Full configuration interaction benchmarks for the states of methylene},
Volume = {400},
Year = {1997}}
@article{SheMenGriBae-JCP-13,
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},
Volume = {145},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4964319}}
@article{SnaRot-JCP-00,
Author = {M. Snajdr and S. M. Rothstein},
Journal = {J. Chem. Phys.},
Pages = {4935},
Volume = {112},
Year = {2000}}
@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.},
Pages = {074501},
Volume = {138},
Year = {2013}}
@article{SongMoWu-JCC-08,
Author = {L. Song and J. Song and Y. Mo and W. Wu},
Journal = {J. Comput. Chem.},
Pages = {399},
Volume = {30},
Year = {2008}}
@article{SonMoZhaWu-JCC-05,
Author = {L. Song and Y. Mo and Q. Zhang and W. Wu},
Journal = {J. Comput. Chem.},
Pages = {514},
Volume = {26},
Year = {2005}}
@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.},
Pages = {154109},
Volume = {127},
Year = {2007}}
@article{SonWatHir-JCP-09,
Author = {J.-W. Song and M. A. Watson and K. Hirao},
Journal = {J. Chem. Phys.},
Pages = {144108},
Volume = {131},
Year = {2009}}
@article{SonWatNakHir-JCP-08,
Author = {J.-W. Song and M. A. Watson and A. Nakata and K. Hirao},
Journal = {J. Chem. Phys.},
Pages = {184113},
Volume = {129},
Year = {2008}}
@article{SonWatSekHir-JCP-08,
Author = {J.-W. Song and M. A. Watson and H. Sekino and K. Hirao},
Journal = {J. Chem. Phys.},
Pages = {024117},
Volume = {129},
Year = {2008}}
@article{SonWuZhaSha-JCC-04,
Author = {L. Song and W. Wu and Q. Zhang and S. Shaik},
Journal = {J. Comput. Chem.},
Pages = {472},
Volume = {25},
Year = {2004}}
@article{SonYamHir-JCP-11,
Author = {J.-W. Song and K. Yamashita and K. Hirao},
Journal = {J. Chem. Phys.},
Pages = {135},
Volume = {2011},
Year = {071103}}
@article{SorCap-JCP-10,
Author = {S. Sorella and L. Capriotti},
Journal = {J. Chem. Phys.},
Pages = {234111},
Volume = {133},
Year = {2010}}
@article{SorCasRoc-JCP-07,
Author = {S. Sorella and M. Casula and D. Rocca},
Journal = {J. Chem. Phys.},
Pages = {014105},
Volume = {127},
Year = {2007}}
@article{Sor-PRB-01,
Author = {S. Sorella},
Journal = {Phys. Rev. B},
Pages = {024512},
Volume = {64},
Year = {2001}}
@article{Sor-PRB-05,
Author = {S. Sorella},
Journal = {Phys. Rev. B},
Pages = {241103},
Title = {{Wave function optimization in the variational Monte Carlo method}},
Volume = {71},
Year = {2005}}
@article{SotOleRei-PRL-03,
Author = {F. Sottile and V. Olevano and L. Reining},
Journal = {Phys. Rev. Lett.},
Pages = {056402},
Volume = {91},
Year = {2003}}
@article{SouShaTou-JCP-14,
Author = {Sidi M. O. Souvi and Kamal Sharkas and Julien Toulouse},
Journal = {J. Chem. Phys.},
Pages = {084107},
Title = {Double-hybrid density-functional theory with meta-generalized-gradient approximations},
Volume = {140},
Year = {2014}}
@misc{SouShaTou-JJJ-XX-sup,
Note = {See supplementary material.}}
@article{SpiMalMayZur-TCA-XX,
Author = {F. Spiegelmann and J. P. Malrieu and D. Maynau and J. P. Zurru},
Journal = {Theoret. Chim. Acta}}
@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},
Pages = {044501},
Volume = {74},
Year = {2006}}
@article{StaScuPerTaoDav-PRA-04,
Author = {Viktor N. Staroverov and Gustavo E. Scuseria and John P. Perdew and Jianmin Tao and Ernest R. Davidson},
Journal = {Phys. Rev. A},
Pages = {012502},
Volume = {70},
Year = {2004}}
@article{StaScuTaoPer-JCP-03,
Author = {V. N. Staroverov and G. E. Scuseria and J. Tao and J. P. Perdew},
Journal = {J. Chem. Phys.},
Pages = {12129},
Volume = {119},
Year = {2003}}
@article{SteAltFroDec-CP-97,
Author = {{M. Stener, G. De Alti, G. Fronzoni, P. Decleva}},
Journal = {Chem. Phys.},
Pages = {197},
Volume = {222},
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.},
Pages = {3740},
Volume = {3},
Year = {2012}}
@article{SteCor-JCTC-11,
Author = {S. N. Steinmann and C. Corminboeuf},
Journal = {J. Chem. Theory Comput.},
Pages = {3567},
Title = {Comprehensive Benchmarking of a Density-Dependent Dispersion Correction},
Volume = {7},
Year = {2011}}
@article{SteDecGor-JCP-01,
Author = {M. Stener and P. Decleva and A. G\"orling},
Journal = {J. Chem. Phys.},
Pages = {7816},
Volume = {114},
Year = {2001}}
@article{SteDec-JCP-00,
Author = {M. Stener and P. Decleva},
Journal = {J. Chem. Phys.},
Pages = {10871},
Volume = {112},
Year = {2000}}
@article{SteDec-JPB-97,
Author = {M. Stener and P. Decleva},
Journal = {J. Phys. B,},
Pages = {4481},
Volume = {30},
Year = {1997}}
@article{SteDecLis-JPB-95,
Author = {M. Stener and P. Decleva and A. Lisini},
Journal = {J. Phys. B,},
Pages = {4973},
Volume = {28},
Year = {1995}}
@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},
Volume = {98},
Year = {1994}}
@article{SteFroDec-JCP-05,
Author = {M. Stener and G. Fronzoni and P. Decleva},
Journal = {J. Chem. Phys.},
Pages = {234301},
Volume = {122},
Year = {2005}}
@article{Ste-JCP-70,
Author = {R. F. Stewart},
Journal = {J. Chem. Phys.},
Pages = {431},
Volume = {52},
Year = {1970}}
@article{SteKroBae-JACS-09,
Author = {T. Stein and L. Kronik and R. Baer},
Journal = {J. Am. Chem. Soc.},
Pages = {2818},
Volume = {131},
Year = {2009}}
@article{SteKroBae-JCP-09,
Author = {T. Stein and L. Kronik and R. Baer},
Journal = {J. Chem. Phys.},
Pages = {244119},
Volume = {131},
Year = {2009}}
@article{SteTofFroDec-JCP-06,
Author = {M. Stener and D. Toffoli and G. Fronzoni and P. Decleva},
Journal = {J. Chem. Phys.},
Pages = {114306},
Volume = {124},
Year = {2006}}
@article{SteTofFroDec-TCA-07,
Author = {M. Stener and D. Toffoli and G. Fronzoni and P. Decleva},
Journal = {Theor. Chem. Acc.},
Pages = {943},
Volume = {117},
Year = {2007}}
@article{SteYan-JCP-13,
Author = {S. N. Steinmann and W. Yang},
Journal = {J. Chem. Phys.},
Pages = {074107},
Volume = {139},
Year = {2013}}
@article{Sto-CPL-03,
Author = {H. Stoll},
Journal = {Chem. Phys. Lett.},
Pages = {141},
Title = {On the coupling of multi-configuration self-consistent-field and density-functional information},
Volume = {{376}},
Year = {2003}}
@article{StoGolPre-TCA-80,
Author = {H. Stoll and C.M.E. Pavlidou and H. Preuss},
Journal = {Theor. Chim. Acta},
Pages = {29},
Volume = {{55}},
Year = {1980}}
@article{StoPavPre-TCA-78,
Author = {H. Stoll and C.M.E. Pavlidou and H. Preuss},
Journal = {Theor. Chim. Acta},
Pages = {143},
Volume = {{49}},
Year = {1978}}
@incollection{StoSav-INC-85,
Address = {New York},
Author = {H. Stoll and A. Savin},
Booktitle = {Density Functional Methods in Physics},
Editor = {R. M. Dreizler and J. da Providencia},
Pages = {177-207},
Publisher = {Plenum},
Title = {Density Functionals for Correlation Energies of Atoms and Molecules},
Year = {1985}}
@article{StoTeaTouHelFro-JCP-13,
Author = {Alexandrina Stoyanova and Andrew M. Teale and Julien Toulouse and Trygve Helgaker and Emmanuel Fromager},
Journal = {J. Chem. Phys.},
Pages = {134113},
Title = {Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory},
Volume = {139},
Year = {2013}}
@article{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.},
Pages = {194109},
Volume = {135},
Year = {2011}}
@article{Str-RNC-88,
Author = {G. Strinati},
Journal = {Rivista del Nuovo Cimento},
Pages = {1},
Volume = {11},
Year = {1988}}
@article{SucDra-PRA-79,
Author = {J. Sucher and R. J. Drachman},
Journal = {Phys. Rev. A},
Pages = {424},
Volume = {21},
Year = {1979}}
@article{Suc-PRA-80,
Author = {J. Sucher},
Journal = {Phys. Rev. A},
Pages = {348},
Volume = {22},
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},
Pages = {245123},
Volume = {75},
Year = {2007}}
@article{Suh-CPL-83,
Author = {S. Suhai},
Journal = {Chem. Phys. Lett.},
Pages = {619},
Volume = {96},
Year = {1983}}
@article{SuLiTru-JCP-16,
Author = {Haoyu S. Yu and Shaohong L. Li and Donald G. Truhlar},
Journal = {J. Chem. Phys.},
Pages = {130901},
Volume = {145},
Year = {2016}}
@article{SulNorSau-MP-12,
Author = {D. Sulzer and P. Norman and T. Saue},
Journal = {Mol. Phys.},
Pages = {2535},
Volume = {110},
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},
Pages = {035117},
Volume = {84},
Year = {2011}}
@article{SunRuzPer-PRL-15,
Author = {Jianwei Sun and Adrienn Ruzsinszky and John P. Perdew},
Journal = {Phys. Rev. Lett.},
Pages = {036402},
Title = {Strongly Constrained and Appropriately Normed Semilocal Density Functional},
Volume = {115},
Year = {2015}}
@article{SuSongWuHibSha-JCC-07,
Author = {P. Su and L. Song and W. Wu and P. C. Hiberty and S. Shaik},
Journal = {J. Comput. Chem.},
Pages = {185},
Volume = {28},
Year = {2007}}
@article{SuXu-JCTC-15,
Author = {N. Q. Su and X. Xu},
Journal = {J. Chem. Theory Comput.},
Pages = {4677},
Volume = {11},
Year = {2015}}
@article{SuXu-MP-16,
Author = {N. Q. Su and X. Xu},
Journal = {Mol. Phys.},
Pages = {1207},
Volume = {114},
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},
Pages = {9201},
Volume = {118},
Year = {2014}}
@article{SveBar-IJQC-95,
Author = {P. S. Svendsen and U. von Barth},
Journal = {Int. J. Quantum. Chem.},
Pages = {351},
Volume = {{56}},
Year = {1995}}
@article{SzaMul-CR-12,
Author = {P. G. Szalay and T. M\"uller and G. Gidofalvi and H. Lischka and R. Shepard},
Journal = {Chem. Rev.},
Pages = {112},
Title = {Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications},
Volume = {108},
Year = {2012}}
@book{SzaOst-BOOK-96,
Address = {New York},
Author = {A. Szabo and N. S. Ostlund},
Publisher = {Dover},
Title = {Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory},
Year = {1996}}
@article{SzaOst-IJQC-77,
Author = {A. Szabo and N. S. Ostlund},
Journal = {Int. J. Quantum Chem.},
Pages = {389},
Volume = {S11},
Year = {1977}}
@article{SzaOst-JCP-77,
Author = {A. Szabo and N. S. Ostlund},
Journal = {J. Chem. Phys.},
Pages = {4351},
Volume = {67},
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},
Journal = {Int. J. Quantum Chem.},
Pages = {1342},
Title = {Tensor Product Methods and Entanglement Optimization for Ab Initio Quantum Chemistry},
Volume = {{115}},
Year = {2015}}
@article{TacMorSuzIgu-IJQC-98,
Author = {M. Tachikawa and K. Mori and K. Suzuki and K. Iguchi},
Journal = {Int. J. Quantum Chem.},
Pages = {491},
Volume = {70},
Year = {1998}}
@article{TacOsa-JCP-00,
Author = {M. Tachikawa and Y. Osamura},
Journal = {J. Chem. Phys.},
Pages = {4942},
Volume = {113},
Year = {2000}}
@article{TacTanMor-IJQC-99,
Author = {M. Tachikawa and K. Taneda and K. Mori},
Journal = {Int. J. Quantum Chem.},
Pages = {497},
Volume = {75},
Year = {1999}}
@article{TakHohMalMarShe-JCP-10,
Author = {T. Takatani and E. G. Hohenstein and M. Malagoli and M. S. Marshall and C. D. Sherrill},
Journal = {J. Chem. Phys.},
Pages = {144104},
Volume = {132},
Year = {2010}}
@article{TakYamYam-CPL-02,
Author = {R. Takeda and S. Yamanaka and K. Yamaguchi},
Journal = {Chem. Phys. Lett.},
Pages = {321},
Volume = {366},
Year = {2002}}
@article{TakYamYam-IJQC-03,
Author = {R. Takeda and S. Yamanaka and K. Yamaguchi},
Journal = {Int. J. Quantum Chem.},
Pages = {317},
Title = {Fractional Occupation Numbers and Spin Density Functional Calculations of Degenerate Systems},
Volume = {{93}},
Year = {2003}}
@article{TakYamYam-IJQC-04,
Author = {R. Takeda and S. Yamanaka and K. Yamaguchi},
Journal = {Int. J. Quantum Chem.},
Pages = {463},
Volume = {{96}},
Year = {2004}}
@article{TakYas-PRB-91,
Author = {Y. Takada and H. Yasuhara},
Journal = {Phys. Rev. B},
Pages = {7879},
Volume = {{44}},
Year = {1991}}
@article{Tal-PRL-86,
Author = {James D. Talman},
Journal = {Phys. Rev. Lett.},
Pages = {1091},
Volume = {57},
Year = {1989}}
@article{TalSha-PRA-76,
Author = {J. D. Talman and W. F. Shadwick},
Journal = {Phys. Rev. A},
Pages = {36},
Volume = {14},
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.},
Pages = {3724},
Volume = {91},
Year = {1989}}
@article{TanToe-JCP-03,
Author = {K. T. Tang and J. P. Toennies},
Journal = {J. Chem. Phys.},
Pages = {4976},
Volume = {118},
Year = {2003}}
@article{TaoPerStaScu-PRL-03,
Author = {J. Tao and J. P. Perdew and V. N. Staroverov and G. E. Scuseria},
Journal = {Phys. Rev. Lett.},
Pages = {146401},
Volume = {91},
Year = {2003}}
@article{TapTavRotFilCas-JCP-08,
Author = {E. Tapavicza and I. Tavernelli and U. Rothlisberger and C. Filippi and M. E. Casida},
Journal = {J. Chem. Phys.},
Pages = {124108},
Volume = {129},
Year = {2008}}
@article{TarKarSerVuzMar-JPCA-08,
Author = {Alex Tarnopolsky and Amir Karton and Rotem Sertchook and Dana Vuzman and Jan M. L. Martin},
Journal = {J. Phys. Chem. A},
Pages = {3},
Volume = {112},
Year = {2008}}
@article{TawTsuYanYanHir-JCP-04,
Author = {Y. Tawada and T. Tsuneda and S. Yanagisawa and T. Yanai and K. Hirao},
Journal = {J. Chem. Phys.},
Pages = {8425},
Title = {A long-range-corrected time-dependent density functional theory},
Volume = {{120}},
Year = {2004}}
@article{TayAngGalZhaGygHirSonRahLilPodBulHenScuTouPevTruSza-JCP-16,
Author = {Taylor, D. E. and \'Angy\'an, J. G. and Galli, G. and Zhang, C. and Gygi, F. and Hirao, K. and Song, J. W. and Rahul, K. and von Lilienfeld, O. A. and Podeszwa, R. and Bulik, I. W. and Henderson, T. M. and Scuseria, G. E. and Toulouse, J. and Peverati, R. and Truhlar, D. G. and Szalewicz, K.},
Doi = {http://dx.doi.org/10.1063/1.4961095},
Journal = {J. Chem. Phys.},
Pages = {124105},
Title = {Blind test of density-functional-based methods on intermolecular interaction energies},
Url = {http://scitation.aip.org/content/aip/journal/jcp/145/12/10.1063/1.4961095},
Volume = {145},
Year = {2016},
Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/145/12/10.1063/1.4961095},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4961095}}
@book{TDDFT-BOOK-06,
Address = {Berlin},
Editor = {M. L. Marques and C. A. Ullrich and F. Nogueira and A. Rubio and K. Burke and E. K. U. Gross},
Publisher = {Springer},
Series = {Lecture Notes in Physics Vol. 706},
Title = {Time-Dependent Density Functional Theory},
Year = {2006}}
@book{TDDFT-BOOK-12,
Address = {Berlin},
Editor = {M. A. L. Marques and N. T. Maitra, F. M. S. Nogueira, E. K. U. Gross, A. Rubio},
Publisher = {Springer},
Series = {Lecture Notes in Physics Vol. 837},
Title = {Fundamentals of Time-Dependent Density Functional Theory},
Year = {2012}}
@article{TeaCorHel-JCP-09,
Author = {A. M. Teale and S. Coriani and T. Helgaker},
Journal = {J. Chem. Phys.},
Pages = {104111},
Title = {{The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems}},
Volume = {130},
Year = {2009}}
@article{TeaCorHel-JCP-10b,
Author = {Andrew M. Teale and S. Coriani and Trygve Helgaker},
Journal = {J. Chem. Phys.},
Pages = {164112},
Volume = {133},
Year = {2010}}
@article{TeaCorHel-JCP-10,
Author = {Andrew M. Teale and S. Coriani and Trygve Helgaker},
Journal = {J. Chem. Phys.},
Pages = {164115},
Volume = {132},
Year = {2010}}
@article{TeaDepToz-JCP-08,
Author = {{A. M. Teale, F. De Proft, and D. J. Tozer}},
Journal = {J. Chem. Phys.},
Pages = {044110},
Volume = {129},
Year = {2008}}
@article{TecGomEksVis-PCCP-11,
Author = {P. Tecmer and A. S. P. Gomes and U. Ekstr\"om and L. Visscher},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {6249},
Volume = {13},
Year = {2011}}
@article{TelKvaSagEksTeaHel-PRA-12,
Author = {E. I. Tellgren and S. Kvaal and E. Sagvolden and U. Ekstr\"om and A. M. Teale and T. Helgaker},
Journal = {Phys. Rev. A},
Pages = {062506},
Volume = {86},
Year = {2012}}
@article{TelSosRozChu-PRA-13,
Author = {D. A. Telnov and K. E. Sosnova and E. Rozenbaum and S.-I. Chu},
Journal = {Phys. Rev. A},
Pages = {053406},
Volume = {87},
Year = {2013}}
@article{Tha-CPL-03,
Author = {A. J. Thakkar},
Journal = {Chem. Phys. Lett.},
Pages = {80},
Volume = {381},
Year = {2003}}
@incollection{Tha-INC-87,
Address = {Dordrecht},
Author = {A. J. Thakkar},
Booktitle = {Density Matrices and Density Functionals},
Editor = {R. M. Erdahl and V. H. Smith},
Pages = {553-581},
Publisher = {Reidel},
Year = {1987}}
@article{ThaSmi-CPL-76,
Author = {A. J. Thakkar and V. H. Smith},
Journal = {Chem. Phys. Lett.},
Pages = {476},
Volume = {42},
Year = {1976}}
@article{ThaSmi-JCP-77,
Author = {A. J. Thakkar and V. H. Smith},
Journal = {J. Chem. Phys.},
Pages = {1191},
Volume = {67},
Year = {1977}}
@article{ThaTriSmi-IJQC-84,
Author = {A. J. Thakkar and A. N. Tripathi and V. H. Smith},
Journal = {Int. J. Quantum. Chem.},
Pages = {157},
Volume = {26},
Year = {1984}}
@article{ThaTriSmi-PRA-84,
Author = {A. J. Thakkar and A. N. Tripathi and V. H. Smith},
Journal = {Phys. Rev. A},
Pages = {1108},
Volume = {29},
Year = {1984}}
@book{Tho-BOOK-61,
Address = {New York},
Author = {D. J. Thouless},
Publisher = {Academic Press},
Title = {The Quantum Mechanics of Many Body Systems},
Year = {1961}}
@article{Tho-NAT-25,
Author = {W. Thomas},
Journal = {Naturwissenschaften},
Pages = {627},
Volume = {13},
Year = {1925}}
@article{Tho-NP-61,
Author = {D. J. Thouless},
Journal = {Nucl. Phys.},
Pages = {78},
Volume = {22},
Year = {1961}}
@article{ThyFleJen-JCP-08,
Author = {J. Thyssen and T. Fleig and H. J. Aa. Jensen},
Journal = {J. Chem. Phys.},
Pages = {034109},
Volume = {129},
Year = {2008}}
@article{TiaChe-PRB-06,
Author = {M. L. Tiago and J. R. Chelikowsky},
Journal = {Phys. Rev. B},
Pages = {205334},
Volume = {73},
Year = {2006}}
@article{TiaChe-SSC-05,
Author = {M. L. Tiago and J. R. Chelikowsky},
Journal = {Solid State Commun.},
Pages = {333},
Volume = {136},
Year = {2005}}
@article{TiaKenHooReb-JCP-08,
Author = {M. L. Tiago and P. R. C. Kent and R. Q. Hood and F. A. Reboredo},
Journal = {J. Chem. Phys.},
Pages = {084311},
Volume = {129},
Year = {2008}}
@article{TkaSch-PRL-09,
Author = {A. Tkatchenko and M. Scheffler},
Journal = {Phys. Rev. Lett.},
Pages = {073005},
Title = {{Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data}},
Volume = {102},
Year = {2009}}
@article{TofSteDec-PRA-06,
Author = {D. Toffoli and M. Stener and P. Decleva},
Journal = {Phys. Rev. A},
Pages = {042704},
Volume = {73},
Year = {2006}}
@article{ToiWoo-PRB-70,
Author = {F. Toigo and T. O. Woodruff},
Journal = {Phys. Rev. B},
Pages = {3958},
Volume = {{2}},
Year = {1970}}
@article{ToiWoo-PRB-71,
Author = {F. Toigo and T. O. Woodruff},
Journal = {Phys. Rev. B},
Pages = {371},
Volume = {{4}},
Year = {1971}}
@incollection{Tos-INC-99,
Address = {University of Oxford},
Author = {M. P. Tosi},
Booktitle = {Electron Correlation in the Solid State},
Editor = {N. H. March},
Publisher = {World Scientific Publishing Company},
Title = {Many-Body Effects in Jellium},
Year = {1999}}
@incollection{TouAssUmr-INC-16,
Author = {J. Toulouse and R. Assaraf and C. J. Umrigar},
Booktitle = {Electron Correlation in Molecules - ab initio Beyond Gaussian Quantum Chemistry},
Doi = {10.1016/bs.aiq.2015.07.003},
Editor = {P. E. Hoggan and T. Ozdogan},
Pages = {285-314},
Publisher = {Academic Press},
Series = {Advances in Quantum Chemistry Vol. 73},
Title = {Introduction to the Variational and Diffusion Monte Carlo Methods},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1016/bs.aiq.2015.07.003}}
@article{TouAssUmr-JCP-07,
Author = {J. Toulouse and R. Assaraf and C. J. Umrigar},
Journal = {J. Chem. Phys.},
Pages = {244112},
Title = {{Zero-variance zero-bias quantum Monte Carlo estimators of the spherically and system-averaged pair density}},
Volume = {126},
Year = {2007}}
@incollection{TouCafReiHogUmr-INC-12,
Address = {Dordrecht Heidelberg London New York},
Author = {J. Toulouse and M. Caffarel and P. Reinhardt and P. E. Hoggan and C. J. Umrigar},
Booktitle = {Advances in the Theory of Quantum Systems in Chemistry and Physics},
Editor = {P. E. Hoggan and J. Maruani and P. Piecuch and G. Delgado-Barrio and E. J. Br\"andas},
Pages = {345-353},
Publisher = {Springer},
Series = {Progress in Theoretical Chemistry and Physics Vol. 22},
Title = {Quantum Monte Carlo calculations of electronic excitation energies: The case of the singlet $n\to\pi^*$ (CO) transition in acrolein},
Year = {2012}}
@article{TouColSav-JCP-05,
Author = {J. Toulouse and F. Colonna and A. Savin},
Journal = {J. Chem. Phys.},
Pages = {014110},
Title = {Short-range exchange and correlation energy density functionals: Beyond the local-density approximation},
Volume = {122},
Year = {2005}}
@article{TouColSav-MP-05,
Author = {Julien Toulouse and Francois Colonna and Andreas Savin},
Journal = {Mol. Phys.},
Pages = {2725},
Title = {Exchange-correlation potentials and local energies per particle along non-linear adiabatic connections},
Volume = {103},
Year = {2005}}
@article{TouColSav-PRA-04,
Author = {J. Toulouse and F. Colonna and A. Savin},
Date-Modified = {2019-05-13 20:41:57 +0200},
Journal = {Phys. Rev. A},
Keywords = {density functional theory; wave functions; exchange interactions (electron); electron correlations},
Number = {6},
Pages = {062505},
Publisher = {APS},
Title = {Long-Range--Short-Range Separation Of The Electron-Electron Interaction In Density-Functional Theory},
Volume = {70},
Year = {2004}}
@misc{TouGerJanSavAng-JJJ-XX-note,
Note = {For Ne$_{2}$ at equilibrium distance with aug-cc-pVQZ basis, the counterpoise correction on the interaction energy is 16 $\mu$H for RSH+RPAx and 62 $\mu$H for standard MP2.}}
@article{TouGerJanSavAng-PRL-09,
Author = {J. Toulouse and I. C. Gerber and G. Jansen and A. Savin and J. G. \'Angy\'an},
Date-Modified = {2019-05-13 20:48:42 +0200},
Journal = {Phys. Rev. Lett.},
Pages = {096404},
Title = {Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based On Range Separation},
Volume = {102},
Year = {2009}}
@article{TouGorSav-IJQC-06,
Author = {J. Toulouse and P. Gori-Giorgi and A. Savin},
Journal = {Int. J. Quantum Chem.},
Pages = {2026},
Title = {Scaling relations, virial theorem and energy densities for long-range and short-range density functionals},
Volume = {106},
Year = {2006}}
@article{TouGorSav-TCA-05,
Author = {J. Toulouse and P. Gori-Giorgi and A. Savin},
Date-Modified = {2019-05-13 20:55:05 +0200},
Journal = {Theor. Chem. Acc.},
Pages = {305},
Title = {A Short-Range Correlation Energy Density Functional With Multi-Determinantal Reference},
Volume = {114},
Year = {2005}}
@misc{Tou-JJJ-XX,
Author = {S. Dubillard and E. Eliav and L. Visscher and R. Bast and T. Saue},
Note = {unpublished}}
@article{Tou-PRB-05,
Author = {Julien Toulouse},
Journal = {Phys. Rev. B},
Pages = {035117},
Title = {Simple model of the static exchange-correlation kernel of a uniform electron gas with long-range electron-electron interaction},
Volume = {72},
Year = {2005}}
@article{TouRebGouDobSeaAng-JCP-13,
Author = {Julien Toulouse and Elisa Rebolini and Tim Gould and John F. Dobson and Prasenjit Seal and J\'anos G. \'Angy\'an},
Journal = {J. Chem. Phys.},
Pages = {194106},
Title = {Assessment of range-separated time-dependent density-functional theory for calculating $C_6$ dispersion coefficients},
Volume = {138},
Year = {2013}}
@article{TouSavFla-IJQC-04,
Author = {J. Toulouse and A. Savin and H.-J. Flad},
Journal = {Int. J. Quantum Chem.},
Pages = {1047},
Title = {Short-range exchange-correlation energy of a uniform electron gas with modified electron-electron interaction},
Volume = {100},
Year = {2004}}
@misc{TouSav-JJJ-XX,
Author = {J. Toulouse and A. Savin},
Title = {in preparation}}
@article{TouSav-JMS-06,
Author = {Julien Toulouse and Andreas Savin},
Journal = {J. Mol. Struct. (Theochem)},
Pages = {147},
Title = {Local density approximation for long-range or for short-range energy functionals?},
Volume = {762},
Year = {2006}}
@article{TouShaBreAda-JCP-11,
Author = {J. Toulouse and K. Sharkas and E. Br\'emond and C. Adamo},
Journal = {J. Chem. Phys.},
Pages = {101102},
Title = {Rationale for a new class of double-hybrid approximations in density-functional theory},
Volume = {135},
Year = {2011}}
@phdthesis{Tou-THESIS-05,
Author = {J. Toulouse},
Note = {tel.archives-ouvertes.fr/tel-00550772},
School = {Universit\'e Pierre et Marie Curie (Paris 6)},
Year = {2005}}
@article{TouUmr-JCP-07,
Author = {J. Toulouse and C. J. Umrigar},
Journal = {J. Chem. Phys.},
Pages = {084102},
Title = {{Optimization of quantum Monte Carlo wave functions by energy minimization}},
Volume = {126},
Year = {2007}}
@article{TouUmr-JCP-08,
Author = {J. Toulouse and C. J. Umrigar},
Journal = {J. Chem. Phys.},
Pages = {174101},
Title = {{Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules}},
Volume = {128},
Year = {2008}}
@misc{TouUmr-JJJ-XX,
Author = {J. Toulouse and C. J. Umrigar},
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},
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},
Journal = {Comp. Phys. Comm.},
Pages = {181},
Volume = {98},
Year = {1996}}
@article{TozHan-JCP-98,
Author = {D. J. Tozer and N. C. Handy},
Journal = {J. Chem. Phys.},
Pages = {10180},
Volume = {109},
Year = {1998}}
@article{Tri-JPB-80,
Author = {H. P. Trivedi},
Journal = {J. Phys. B},
Pages = {839},
Volume = {13},
Year = {1980}}
@article{Tru-CPL-98,
Author = {D. G. Truhlar},
Journal = {Chem. Phys. Lett.},
Pages = {45},
Volume = {294},
Year = {1998}}
@article{TsuScu-JCP-11,
Author = {T. Tsuchimochi and G. E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {064101},
Volume = {134},
Year = {2011}}
@article{TsuScuSav-JCP-10,
Author = {T. Tsuchimochi and G. E. Scuseria and A. Savin},
Journal = {J. Chem. Phys.},
Pages = {024111},
Volume = {132},
Year = {2010}}
@article{TsuSonSuzHir-JCP-10,
Author = {Takao Tsuneda and Jong-Won Song and Satoshi Suzuki and Kimihiko Hirao},
Journal = {J. Chem. Phys.},
Pages = {174101},
Volume = {133},
Year = {2010}}
@article{TsuSuzHir-JCP-99,
Author = {Takao Tsuneda and Toshihisa Suzumura and Kimihiko Hirao},
Journal = {J. Chem. Phys.},
Pages = {5656},
Volume = {111},
Year = {1999}}
@article{UgaBoy-IJQC-85,
Author = {J. M. Ugalde and R. J. Boyd},
Journal = {Int. J. Quantum. Chem.},
Pages = {439},
Volume = {27},
Year = {1985}}
@book{Ull-BOOK-11,
Author = {Carsten A. Ullrich},
Publisher = {OUP Oxford},
Title = {Time-Dependent Density-Functional Theory: Concepts and Applications},
Year = {2011}}
@article{UllKoh-PRL-01,
Author = {C. A. Ullrich and W. Kohn},
Journal = {Phys. Rev. Lett.},
Pages = {093001},
Volume = {87},
Year = {2001}}
@article{UmrFil-PRL-05,
Author = {C. J. Umrigar and C. Filippi},
Journal = {Phys. Rev. Lett.},
Pages = {150201},
Title = {{Energy and variance optimization of many-body wave functions}},
Volume = {94},
Year = {2005}}
@misc{UmrFil-PRL-05-note,
Note = {The convergence in 2 iterations, mentioned near the end of Ref.~\onlinecite{UmrFil-PRL-05} was obtained using the correlated sampling adjustment of $a_\diag$ and the TU Hessian.}}
@incollection{UmrGon-INC-93,
Address = {Singapore},
Author = {C. J. Umrigar and X. Gonze},
Booktitle = {High Performance Computing and its Application to the Physical Sciences, Proceedings of the Mardi Gras '93 Conference},
Editor = {D. A. Browne {\it et al.}},
Publisher = {World Scientific},
Year = {1993}}
@article{UmrGon-PRA-94,
Author = {C. J. Umrigar and X. Gonze},
Journal = {Phys. Rev. A},
Pages = {3827},
Volume = {50},
Year = {1994}}
@article{Umr-IJQC-89,
Author = {C. J. Umrigar},
Journal = {Int. J. Quantum Chem.},
Pages = {217},
Volume = {{23}},
Year = {1989}}
@incollection{Umr-INC-99,
Address = {Dordrecht},
Author = {C. J. Umrigar},
Booktitle = {Quantum Monte Carlo Methods in Physics and Chemistry},
Editor = {M. P. Nightingale and C. J. Umrigar},
Pages = {129},
Publisher = {Kluwer},
Series = {NATO ASI Ser. C 525},
Year = {1999}}
@article{UmrNigRun-JCP-93,
Author = {C. J. Umrigar and M. P. Nightingale and K. J. Runge},
Journal = {J. Chem. Phys.},
Pages = {2865},
Title = {{A diffusion Monte Carlo algorithm with very small time-step errors}},
Volume = {99},
Year = {1993}}
@article{Umr-PRL-93,
Author = {C. J. Umrigar},
Journal = {Phys. Rev. Lett.},
Pages = {408},
Title = {{Accelerated Metropolis method}},
Volume = {71},
Year = {1993}}
@incollection{UmrSavGon-INC-98,
Author = {Umrigar, C.J. and Savin, A. and Gonze, Xavier},
Booktitle = {Electronic Density Functional Theory},
Doi = {10.1007/978-1-4899-0316-7_12},
Editor = {Dobson, John F. and Vignale, Giovanni and Das, Mukunda P.},
Pages = {167-176},
Publisher = {Springer US},
Title = {Are Unoccupied Kohn-Sham Eigenvalues Related to Excitation Energies?},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1007/978-1-4899-0316-7_12}}
@article{UmrTouFilSorHen-PRL-07,
Author = {C. J. Umrigar and J. Toulouse and C. Filippi and S. Sorella and R. G. Hennig},
Journal = {Phys. Rev. Lett.},
Pages = {110201},
Title = {Alleviation of the Fermion-sign problem by optimization of many-body wave functions},
Volume = {98},
Year = {2007}}
@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 publi{\'e}}}
@incollection{UmrWilWil-INC-88,
Address = {Berlin},
Author = {C. J. Umrigar and K. G. Wilson and J. W. Wilkins},
Booktitle = {Computer Simulation Studies in Condensed Matter Physics: Recent Developments},
Editor = {D. P. Landau and K. K. Mon and H. B. Sch\"uttler},
Publisher = {Springer},
Year = {1988}}
@article{UmrWilWil-PRL-88,
Author = {C. J. Umrigar and K. G. Wilson and J. W. Wilkins},
Journal = {Phys. Rev. Lett.},
Pages = {1719},
Title = {{Optimized trial wave functions for quantum Monte Carlo calculations}},
Volume = {60},
Year = {1988}}
@article{UtsIch-PRB-80a,
Author = {K. Utsumi and S. Ichimaru},
Journal = {Phys. Rev. B},
Pages = {1522},
Volume = {{22}},
Year = {1980}}
@article{UtsIch-PRB-80,
Author = {K. Utsumi and S. Ichimaru},
Journal = {Phys. Rev. B},
Pages = {5203},
Volume = {{22}},
Year = {1980}}
@article{Val-JCP-80a,
Author = {S. M. Valone},
Journal = {J. Chem. Phys.},
Pages = {4653},
Volume = {73},
Year = {1980}}
@article{VasSin-PRB-72,
Author = {P. Vashista and K.S. Singwi},
Journal = {Phys. Rev. B},
Pages = {875},
Volume = {{6}},
Year = {1972}}
@article{VeiCle-JCP-69,
Author = {A. Veillard and E. Clementi},
Journal = {J. Chem. Phys.},
Pages = {2415},
Volume = {{49}},
Year = {1969}}
@article{VitDelGor-JCP-05,
Author = {{V. Vitale, F. Della Sala, and A. G\"orling}},
Journal = {J. Chem. Phys.},
Pages = {244102},
Volume = {122},
Year = {2005}}
@phdthesis{Vog-THESIS-03,
Author = {M. Vogt},
School = {University of Cambridge},
Title = {Spectral Moments in the Homogeneous Electron Gas},
Year = {2003}}
@article{VogZimNee-PRB-04,
Author = {M. Vogt and R. Zimmermann and R. J. Needs},
Journal = {Phys. Rev. B},
Pages = {045113},
Volume = {{69}},
Year = {2004}}
@article{VosWilNus-CJP-80,
Author = {S. J. Vosko and L. Wilk and M. Nusair},
Journal = {Can. J. Phys.},
Pages = {1200},
Volume = {{58}},
Year = {1980}}
@article{VrbDepRot-JCP-88,
Author = {J. Vrbik and M. F. DePasquale and S. M. Rothstein},
Journal = {J. Chem. Phys.},
Pages = {3784},
Volume = {88},
Year = {1988}}
@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},
Pages = {074007},
Volume = {43},
Year = {2010}}
@article{VydScu-JCP-06,
Author = {O. A. Vydrov and G. E. Scuseria},
Journal = {J. Chem. Phys.},
Pages = {234109},
Volume = {125},
Year = {2006}}
@article{VydScuPer-JCP-07,
Author = {Vydrov, O. A. and Scuseria, G. E. and Perdew, J. P.},
Journal = {J. Chem. Phys.},
Pages = {154109},
Title = {Tests of functionals for systems with fractional electron number},
Volume = {126},
Year = {2007}}
@article{VydVoo-JCP-09,
Author = {O. A. Vydrov and T. van Voorhis},
Journal = {J. Chem. Phys.},
Pages = {104105},
Volume = {130},
Year = {2009}}
@article{VydVoo-JCP-10b,
Author = {O. A. Vydrov and T. V. Voorhis},
Journal = {J. Chem. Phys.},
Pages = {244103},
Title = {{Nonlocal van der Waals density functional: The simpler the better}},
Volume = {133},
Year = {2010}}
@article{VydVoo-PRL-09,
Author = {O. A. Vydrov and T. van Voorhis},
Journal = {Phys. Rev. Lett.},
Pages = {063004},
Volume = {103},
Year = {2009}}
@article{Wal-TFS-45,
Author = {A. D. Walsh},
Journal = {Trans. Faraday Soc.},
Pages = {498},
Volume = {41},
Year = {1945}}
@article{WanGauWul-JCP-08,
Author = {{F. Wang, J. Gauss, and C. van W\"ullen}},
Journal = {J. Chem. Phys.},
Pages = {064113},
Volume = {129},
Year = {2008}}
@article{WanPer-PRB-91,
Author = {Y. Wang and J.P. Perdew},
Journal = {Phys. Rev. B},
Pages = {13298},
Volume = {{44}},
Year = {1991}}
@article{WanSch-JCP-96,
Author = {S. G. Wang and W. H. E. Schwarz},
Journal = {J. Chem. Phys.},
Pages = {4641},
Volume = {{105}},
Year = {1996}}
@article{WanSchSmi-PRA-00,
Author = {J. Wang and H. L. Schmider and V. H. Smith},
Journal = {Phys. Rev. A},
Pages = {016501},
Volume = {62},
Year = {2000}}
@article{WanSmi-IJQC-94,
Author = {J. Wang and V. H. Smith},
Journal = {Int. J. Quantum. Chem.},
Pages = {147},
Volume = {49},
Year = {1994}}
@article{WanTriSmi-JCP-92,
Author = {J. Wang and A. N. Tripathi and V. H. Smith},
Journal = {J. Chem. Phys.},
Pages = {9188},
Volume = {97},
Year = {1992}}
@article{WanTriSmi-JCP-94,
Author = {J. Wang and A. N. Tripathi and V. H. Smith},
Journal = {J. Chem. Phys.},
Pages = {4842},
Volume = {101},
Year = {1994}}
@article{WanZie-JCP-04,
Author = {F. Wang and T. Ziegler},
Journal = {J. Chem. Phys.},
Pages = {12191},
Volume = {121},
Year = {2004}}
@article{WasBur-PRL-05,
Author = {A. Wasserman and K. Burke},
Journal = {Phys. Rev. Lett.},
Pages = {163006},
Volume = {95},
Year = {2005}}
@article{WasMaiBur-PRL-03,
Author = {A. Wasserman and N. T. Maitra and K. Burke},
Journal = {Phys. Rev. Lett.},
Pages = {263001},
Volume = {91},
Year = {2003}}
@article{WatKamYamUdaMul-MP-04,
Author = {Noboru Watanabe and Yohei Kamata and Kota Yamauchi and Yasuo Udagawa and Thomas M\"uller},
Journal = {Mol. Phys.},
Pages = {649},
Volume = {102},
Year = {2004}}
@article{WeiDelGor-JCP-08,
Author = {M. Weimer and F. Della Sala and A. G\"orling},
Journal = {J. Chem. Phys.},
Pages = {144109},
Title = {Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation},
Volume = {128},
Year = {2008}}
@article{WenBer-JCTC-11,
Author = {Shuhao Wen and Gregory J. O. Beran},
Journal = {J. Chem. Theory Comput.},
Pages = {3733},
Volume = {7},
Year = {2011}}
@article{WerKno-JCP-88,
Author = {H.-J. Werner and P. J. Knowles},
Journal = {J. Chem. Phys.},
Pages = {5003},
Volume = {{89}},
Year = {1988}}
@article{werner:3144,
Author = {Hans-Joachim Werner and Ernst-Albrecht Reinsch},
Issue = {6},
Journal = {The Journal of Chemical Physics},
Keywords = {CONFIGURATION INTERACTION; ELECTRON CORRELATION; ELECTRONIC STRUCTURE; WAVE FUNCTIONS; DIPOLE MOMENTS; POTENTIAL ENERGY; MOLECULAR MODELS},
Page = {3144-3156},
Publisher = {AIP},
Title = {The self-consistent electron pairs method for multiconfiguration reference state functions},
Url = {http://link.aip.org/link/?JCP/76/3144/1},
Volume = {76},
Year = {1982},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/76/3144/1}}
@book{Weyl-56,
Address = {New York},
Author = {H. Weyl},
Publisher = {Dover},
Title = {Theory of Groups and Quantum Mechanics},
Year = {1956}}
@article{WhiBur-JCP-05,
Author = {Takeyce K. Whittingham and Kieron Burke},
Journal = {J. Chem. Phys.},
Number = {13},
Pages = {134108},
Title = {Relations between coordinate and potential scaling in the high-density limit},
Volume = {122},
Year = {2005}}
@article{WilMouDun-JMS-96,
Author = {A. K. Wilson and T. v. Mourik and T. H. Dunning},
Journal = {J. Mol. Struct.},
Pages = {339},
Volume = {388},
Year = {1996}}
@article{WilWooPetDun-JCP-99,
Author = {A.K. Wilson and D.E. Woon and K.A. Peterson and T.H.Dunning},
Journal = {J. Chem. Phys.},
Pages = {7667},
Volume = {110},
Year = {1999}}
@article{WodJanRagCor-JPCA-08,
Author = {{M. D. Wodrich, D. F. Jana, P. v. R. Schleyer, and C. Corminboeuf}},
Journal = {J. Phys. Chem. A},
Pages = {11495},
Volume = {112},
Year = {2008}}
@article{Wol-PRL-89,
Author = {Wolff, U.},
Doi = {10.1103/PhysRevLett.62.361},
Issue = {4},
Journal = {Phys. Rev. Lett.},
Numpages = {0},
Pages = {361--364},
Publisher = {American Physical Society},
Title = {{Collective Monte Carlo updating for spin systems}},
Url = {http://link.aps.org/doi/10.1103/PhysRevLett.62.361},
Volume = {62},
Year = {1989},
Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.62.361},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.62.361}}
@article{wolinski:3647,
Author = {Krzysztof Wolinski and Peter Pulay},
Journal = {The Journal of Chemical Physics},
Keywords = {PERTURBATION THEORY; WAVE FUNCTIONS; ELECTRONIC STRUCTURE; DIPOLE MOMENTS; AFFINITY; IONIZATION POTENTIAL; POTENTIAL ENERGY SURFACES; HYDROFLUORIC ACID; FLUORINE; ETHYLENE; OZONE; FORMALDEHYDE; ELECTRON CORRELATION},
Number = {7},
Pages = {3647-3659},
Publisher = {AIP},
Title = {Generalized M[o-slash]ller--Plesset perturbation theory: Second order results for two-configuration, open-shell excited singlet, and doublet wave functions},
Url = {http://link.aip.org/link/?JCP/90/3647/1},
Volume = {90},
Year = {1989},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/90/3647/1}}
@article{WooDun-JCP-93,
Author = {D.E. Woon and T.H. Dunning},
Journal = {J. Chem. Phys.},
Pages = {1358},
Volume = {98},
Year = {1993}}
@article{WooDun-JCP-94,
Author = {D.E. Woon and T.H. Dunning},
Journal = {J. Chem. Phys.},
Pages = {2975},
Volume = {100},
Year = {1994}}
@article{WooDun-JCP-95,
Author = {D.E. Woon and T.H. Dunning},
Journal = {J. Chem. Phys.},
Pages = {4572},
Volume = {103},
Year = {1995}}
@article{WouNec-EPJD-14,
Author = {{S. Wouters and D. Van Neck}},
Journal = {Eur. Phys. J. D},
Pages = {272},
Title = {The density matrix renormalization group for ab initio quantum chemistry},
Volume = {68},
Year = {2014}}
@article{WuAyeYan-JCP-03,
Author = {Qin Wu and Paul W. Ayers and Weitao Yang},
Journal = {J. Chem. Phys.},
Keywords = {density functional theory; variational techniques; electron affinity; negative ions},
Number = {6},
Pages = {2978-2990},
Publisher = {AIP},
Title = {Density-functional theory calculations with correct long-range potentials},
Url = {http://link.aip.org/link/?JCP/119/2978/1},
Volume = {119},
Year = {2003},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/119/2978/1}}
@article{WuCheVoo-JCP-07,
Author = {{Q. Wu, C.-L. Cheng, and T. Van Voorhis}},
Journal = {J. Chem. Phys.},
Pages = {164119},
Title = {Configuration interaction based on constrained density functional theory: A multireference method},
Volume = {127},
Year = {2007}}
@article{WuKadVoo-JCP-09,
Author = {{Q. Wu, B. Kaduk, and T. Van Voorhis}},
Journal = {J. Chem. Phys.},
Pages = {034109},
Volume = {130},
Year = {2009}}
@incollection{Wul-INC-10,
Address = {Netherlands},
Author = {{C. van W\"ullen}},
Booktitle = {Relativistic Methods for Chemists, Challenges and Advances in Computational Chemistry and Physics 10},
Editor = {M. Barysz and Y. Ishikawa},
Pages = {191-214},
Publisher = {Springer},
Title = {RELATIVISTIC DENSITY FUNCTIONAL THEORY},
Year = {2010}}
@article{WuSha-CPL-99,
Author = {W. Wu and S. Shaik},
Journal = {Chem. Phys. Lett.},
Pages = {37},
Volume = {301},
Year = {1999}}
@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.},
Pages = {121},
Volume = {7},
Year = {2011}}
@article{WuSonCaoZhaSha-JPCA-02,
Author = {W. Wu and L. Song and Z. Cao and Q. Zhang and S. Shaik},
Journal = {J. Phys. Chem. A},
Pages = {2721},
Volume = {106},
Year = {2002}}
@article{WuVarNayLotSco-JCP-01,
Author = {X. Wu and M. C. Vargas and S. Nayak and V. Lotrich and G. Scoles},
Journal = {J. Chem. Phys.},
Pages = {8748},
Volume = {115},
Year = {2001}}
@article{WuWuMo-IJQC-98,
Author = {W. Wu and A. Wu and Y. Mo and M. Lin and Q. Zhang},
Journal = {Int. J. Quantum Chem.},
Pages = {287},
Volume = {67},
Year = {1998}}
@article{WuYan-JCP-02,
Author = {Q. Wu and W. Yang},
Journal = {J. Chem. Phys.},
Pages = {515},
Volume = {116},
Year = {2002}}
@article{WuYan-JCP-03,
Author = {Qin Wu and Weitao Yang},
Journal = {J. Chem. Phys.},
Number = {6},
Pages = {2498-2509},
Title = {A direct optimization method for calculating density functionals and exchange--correlation potentials from electron densities},
Volume = {118},
Year = {2003}}
@article{xantheas:8054,
Author = {Sotiris S. Xantheas and Gregory J. Atchity and Stephen T. Elbert and Klaus Ruedenberg},
Journal = {The Journal of Chemical Physics},
Keywords = {OZONE; ELECTRONIC STRUCTURE; POTENTIAL ENERGY; SELF&#150;CONSISTENT FIELD; CONFIGURATION INTERACTION; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY},
Number = {12},
Pages = {8054-8069},
Publisher = {AIP},
Title = {Potential energy surfaces of ozone. I},
Url = {http://link.aip.org/link/?JCP/94/8054/1},
Volume = {94},
Year = {1991},
Bdsk-Url-1 = {http://link.aip.org/link/?JCP/94/8054/1}}
@article{YamKocTen-JCP-07,
Author = {D. Yamaki and H. Koch and S. Ten-no},
Journal = {J. Chem. Phys.},
Pages = {144104},
Volume = {127},
Year = {2007}}
@article{YamNakUkaTakYam-IJQC-06,
Author = {S. Yamanaka and K. Nakata and T. Ukai and T. Takada and K. Yamaguchi},
Journal = {Int. J. Quantum Chem.},
Pages = {3312},
Title = {Multireference Density Functional Theory With Orbital-Dependent Correlation Corrections},
Volume = {106},
Year = {2006}}
@article{YanAyeWu-PRL-04,
Author = {Weitao Yang and Paul W. Ayers and Qin Wu},
Journal = {Phys. Rev. Lett.},
Pages = {146404},
Volume = {92},
Year = {2003}}
@article{YanCohMor-JCP-12,
Author = {Weitao Yang and Aron J. Cohen and Paula Mori-S\'anchez},
Journal = {J. Chem. Phys.},
Pages = {204111},
Volume = {136},
Year = {2012}}
@article{YanHarHan-MP-05,
Author = {T. Yanai and R. J. Harrison and N. C. Handy},
Journal = {Mol. Phys.},
Pages = {413},
Volume = {103},
Year = {2005}}
@article{Yan-JCP-98,
Author = {W. Yang},
Journal = {J. Chem. Phys.},
Pages = {10107},
Title = {Generalized adiabatic connection in density functional theory},
Volume = {{109}},
Year = {1998}}
@article{YanMorCoh-JCP-13,
Author = {W. Yang and P. Mori-S{\'a}nchez and A. J. Cohen},
Journal = {J. Chem. Phys.},
Pages = {104114},
Volume = {139},
Year = {2013}}
@article{YanPerKur-PRB-00,
Author = {Yan, Z. and Perdew, J. P. and Kurth, S.},
Journal = {Phys. Rev. B.},
Pages = {16430-16439},
Title = {Density functional for short-range correlation: Accuracy of the random-phase approximation for isoelectronic energy changes},
Volume = {61},
Year = {2000}}
@article{YanTewHan-CPL-04,
Author = {Takeshi Yanai and David P. Tew and Nicholas C. Handy},
Journal = {Chem. Phys. Lett.},
Pages = {51},
Volume = {393},
Year = {2004}}
@article{YanWu-PRL-02,
Author = {Weitao Yang and Qin Wu},
Journal = {Phys. Rev. Lett.},
Pages = {143002},
Title = {Direct Method for Optimized Effective Potentials in Density-Functional Theory},
Volume = {89},
Year = {2002}}
@article{YanZhaAye-PRL-00,
Author = {Weitao Yang and Yingkai Zhang and Paul W. Ayers},
Journal = {Phys. Rev. Lett.},
Pages = {5172},
Volume = {84},
Year = {2000}}
@article{Yar-CPL-81,
Author = {D. R. Yarkony},
Journal = {Chem. Phys. Lett.},
Pages = {634},
Volume = {77},
Year = {1981}}
@article{Yas-PRL-02,
Author = {Koji Yasuda},
Eid = {053001},
Journal = {Physical Review Letters},
Keywords = {density functional theory; electron density; electron correlations; Schrodinger equation; scaling phenomena; electron gas},
Number = {5},
Numpages = {4},
Pages = {053001},
Publisher = {APS},
Title = {Local Approximation of the Correlation Energy Functional in the Density Matrix Functional Theory},
Url = {http://link.aps.org/abstract/PRL/v88/e053001},
Volume = {88},
Year = {2002},
Bdsk-Url-1 = {http://link.aps.org/abstract/PRL/v88/e053001}}
@article{YeaJor-JCP-79,
Author = {D. L. Yeager and P. J{\o}rgensen},
Journal = {J. Chem. Phys.},
Pages = {755},
Volume = {{71}},
Year = {1979}}
@article{YinSuCheShaWu-JCTC-12,
Author = {F. Ying and P. Su and Z. Chen and S. Shaik and W. Wu},
Journal = {J. Chem. Theory Comput.},
Pages = {1608},
Volume = {8},
Year = {2012}}
@article{Yu-IJQC-13,
Author = {F. Yu},
Journal = {Int. J. Quantum Chem.},
Pages = {2355},
Volume = {113},
Year = {2013}}
@article{ZahLeaGor-JCP-13,
Author = {F. Zahariev and S. S. Leang and M. S. Gordon},
Journal = {J. Chem. Phys.},
Pages = {244108},
Volume = {138},
Year = {2013}}
@book{ZalPapMezLes-BOOK-11,
Address = {Netherlands},
Editor = {R. Zalesny and M. G. Papadopoulos and P. G. Mezey and J. Leszczynski},
Publisher = {Springer},
Series = {Challenges and Advances in Computational Chemistry and Physics Vol. 13},
Title = {Linear-Scaling Techniques in Computational Chemistry and Physics},
Year = {2011}}
@article{ZanSov-PRA-80,
Author = {A. Zangwill and P. Soven},
Journal = {Phys. Rev. A},
Pages = {1561},
Volume = {21},
Year = {1980}}
@article{ZarKoh-PRB-76,
Author = {E. Zaremba and W. Kohn},
Journal = {Phys. Rev. B},
Pages = {2270},
Volume = {13},
Year = {1976}}
@article{ZecGorMorBac-PRB-04,
Author = {Lorenzo Zecca and Paola Gori-Giorgi and Saverio Moroni and Giovanni B. Bachelet},
Journal = {Phys. Rev. B},
Keywords = {density functional theory; Monte Carlo methods; ground states; electron gas; electron density; electron correlations},
Number = {20},
Pages = {205127},
Publisher = {APS},
Title = {Local density functional for the short-range part of the electron-electron interaction},
Volume = {70},
Year = {2004}}
@article{ZeiMea-MP-77,
Author = {G. D. Zeiss and W. J. Meath},
Journal = {Mol. Phys.},
Pages = {1155},
Volume = {33},
Year = {1977}}
@article{ZhaBur-PRA-04,
Author = {F. Zhang and K. Burke},
Journal = {Phys. Rev. A},
Pages = {052510},
Volume = {69},
Year = {2004}}
@article{ZhaLuoXu-JCP-10b,
Author = {I. Y. Zhang and Y. Luo and X. Xu},
Journal = {J. Chem. Phys.},
Pages = {104105},
Volume = {133},
Year = {2010}}
@article{ZhaLuoXu-JCP-10,
Author = {I. Y. Zhang and Y. Luo and X. Xu},
Journal = {J. Chem. Phys.},
Pages = {194105},
Volume = {132},
Year = {2010}}
@article{ZhaLynTru-JPCA-04,
Author = {Y. Zhao and B. J. Lynch and D. G. Truhlar},
Journal = {J. Phys. Chem. A},
Pages = {4786},
Volume = {108},
Year = {2004}}
@article{ZhaLynTru-PCCP-05,
Author = {Y. Zhao and B. J. Lynch and D. G. Truhlar},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {43},
Volume = {7},
Year = {2005}}
@article{ZhaPar-PRA-92,
Author = {Q. Zhao and R. G. Parr},
Journal = {Phys. Rev. A.},
Pages = {2337},
Volume = {{46}},
Year = {1992}}
@article{ZhaSchTru-JCTC-06,
Author = {Y. Zhao and N. E. Schultz and D. G. Truhlar},
Journal = {J. Chem. Theory Comput.},
Pages = {364},
Volume = {2},
Year = {2006}}
@article{ZhaSteYan-JCP-13,
Abstract = {We present a dynamical second-order kernel for the Bethe-Salpeter equation to calculate electronic excitation energies. The derivation takes explicitly the functional derivative of the exact second-order self energy with respect to the one-particle Green's function. It includes naturally a frequency dependence, going beyond the adiabatic approximation. Perturbative calculations under the Tamm-Dancoff approximation, using the configuration interaction singles (CIS) eigenvectors, reveal an appreciable improvement over CIS, time-dependent Hartree-Fock, and adiabatic time-dependent density functional theory results. The perturbative results also compare well with equation-of-motion coupled-cluster and experimental results.},
Author = {Zhang, Du and Steinmann, Stephan N and Yang, Weitao},
Journal = {J. Chem. Phys.},
Month = oct,
Number = {15},
Pages = {154109},
Pmid = {24160502},
Publisher = {American Institute of Physics},
Title = {{Dynamical second-order Bethe-Salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation.}},
Volume = {139},
Year = {2013}}
@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.},
Pages = {174103},
Volume = {136},
Year = {2012}}
@article{ZhaTru-JCTC-07,
Author = {Y. Zhao and D. G. Truhlar},
Journal = {J. Chem. Theory Comput.},
Pages = {289},
Title = {Density Functionals for Noncovalent Interaction Energies of Biological Importance},
Volume = {3},
Year = {2007}}
@article{ZhaTru-TCA-08,
Author = {Y. Zhao and D. G. Truhlar},
Journal = {Theor. Chem. Acc.},
Pages = {215},
Volume = {120},
Year = {2008}}
@article{ZhaWuXu-CC-10,
Author = {I. Y. Zhang and J. Wu and X. Xu},
Journal = {Chem. Commun.},
Pages = {3057},
Volume = {46},
Year = {2010}}
@article{ZhaXuGod-PNAS-09,
Author = {{Y. Zhang, X. Xu and W. A. Goddard III}},
Journal = {Proc. Natl. Acad. Sci. U.S.A.},
Pages = {4963},
Volume = {106},
Year = {2009}}
@article{ZhaXuGod-PNAS-09_fr,
Author = {{Y. Zhang, X. Xu et W. A. Goddard III}},
Journal = {Proc. Natl. Acad. Sci. U.S.A.},
Pages = {4963},
Volume = {106},
Year = {2009}}
@article{ZhaXu-IRPC-11,
Author = {I. Y. Zhang and X. Xu},
Journal = {Int. Rev. Phys. Chem.},
Pages = {115},
Volume = {30},
Year = {2011}}
@article{ZhaXu-JPCL-13,
Author = {I. Y. Zhang and X. Xu},
Journal = {J. Phys. Chem. Lett.},
Pages = {1669},
Volume = {4},
Year = {2013}}
@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.},
Pages = {19896},
Volume = {108},
Year = {2011}}
@article{ZhaYan-JCP-98,
Author = {Y. Zhang and W. Yang},
Journal = {J. Chem. Phys.},
Pages = {2604},
Volume = {109},
Year = {1998}}
@article{ZheZhaTru-JCTC-07,
Author = {J. Zheng and Y. Zhao and D. G. Truhlar},
Journal = {J. Chem. Theory Comput.},
Pages = {569},
Volume = {3},
Year = {2007}}
@article{ZheZhaTru-JCTC-09,
Author = {J. Zheng and Y. Zhao and D. G. Truhlar},
Journal = {J. Chem. Theory Comput.},
Pages = {808},
Volume = {5},
Year = {2009}}
@article{ZhoChu-PRA-09,
Author = {Z. Zhou and S.-I. Chu},
Journal = {Phys. Rev. A},
Pages = {053412},
Volume = {79},
Year = {2009}}
@article{ZhuTouSavAng-JCP-10,
Author = {Wuming Zhu and Julien Toulouse and Andreas Savin and J\'anos G. \'Angy\'an},
Journal = {J. Chem. Phys.},
Pages = {244108},
Title = {Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions},
Volume = {132},
Year = {2010}}
@misc{ZhuTouSavAng-JJJ-XX,
Author = {W. Zhu and J. Toulouse and A. Savin and J. G. \'Angy\'an},
Note = {unpublished}}
@article{ZieCio-PA-05,
Author = {P. Ziesche and J. Cioslowski},
Journal = {Physica A},
Year = {to appear}}
@article{Zie-JPC-80,
Author = {P. Ziesche},
Journal = {J. Phys. C},
Pages = {3625},
Volume = {13},
Year = {1980}}
@article{ZieSetKryAutWan-JCP-09,
Author = {T. Ziegler and M. Seth and M. Krykunov and J. Autschbach and F. Wang},
Journal = {J. Chem. Phys.},
Pages = {154102},
Volume = {130},
Year = {2009}}
@article{ZimParKou-JCP-04,
Author = {U. Zimmerli and M. Parrinello and P. Koumoutsakos},
Journal = {J. Chem. Phys.},
Pages = {2693},
Volume = {120},
Year = {2004}}
@article{ZimTouZhaMusUmr-JCP-09,
Author = {P. M. Zimmerman and J. Toulouse and Z. Zhang and C. B. Musgrave and C. J. Umrigar},
Journal = {J. Chem. Phys.},
Pages = {124103},
Title = {Excited states of methylene from quantum Monte Carlo},
Volume = {131},
Year = {2009}}
@article{ZucPodMosJezSza-JCP-08,
Author = {P. S. Zuchowski and R. Podeszwa and R. Moszynski and B. Jeziorski and K. Szalewicz},
Journal = {J. Chem. Phys.},
Pages = {084101},
Title = {{Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes}},
Volume = {129},
Year = {2008}}
@article{FerGinTou-JCP-19,
Author = {Fert{\'e},Anthony and Giner,Emmanuel and Toulouse,Julien},
Date-Modified = {2019-05-13 20:52:59 +0200},
Doi = {10.1063/1.5082638},
Journal = {J. Chem. Phys.},
Number = {8},
Pages = {084103},
Title = {Range-Separated Multideterminant Density-Functional Theory With A Short-Range Correlation Functional Of The On-Top Pair Density},
Volume = {150},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5082638}}
@article{PazMorGorBac-PRB-06,
Author = {Paziani, Simone and Moroni, Saverio and Gori-Giorgi, Paola and Bachelet, Giovanni B.},
Date-Modified = {2019-05-13 20:56:02 +0200},
Doi = {10.1103/PhysRevB.73.155111},
Issue = {15},
Journal = {Phys. Rev. B},
Month = {Apr},
Numpages = {9},
Pages = {155111},
Publisher = {American Physical Society},
Title = {Local-Spin-Density Functional For Multideterminant Density Functional Theory},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.73.155111},
Volume = {73},
Year = {2006},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.73.155111},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.73.155111}}
@article{GinTewGarAla-JCTC-18,
Author = {Giner, Emmanuel and Tew, David P. and Garniron, Yann and Alavi, Ali},
Doi = {10.1021/acs.jctc.8b00591},
Eprint = {https://doi.org/10.1021/acs.jctc.8b00591},
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},
Url = {https://doi.org/10.1021/acs.jctc.8b00591},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00591}}
@article{LooBogSceCafJac-JCTC-19,
Author = {Loos, Pierre-Fran{\c c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
Date-Modified = {2019-05-30 11:26:43 +0200},
Doi = {10.1021/acs.jctc.8b01205},
Journal = {J. Chem. Theory Comput.},
Number = {3},
Pages = {1939-1956},
Title = {Reference Energies for Double Excitations},
Volume = {15},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}}
@article{LooSceBloGarCafJac-JCTC-18,
Author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Blondel, Aymeric and Garniron, Yann and Caffarel, Michel and Jacquemin, Denis},
Date-Modified = {2019-04-07 14:03:07 +0200},
Doi = {10.1021/acs.jctc.8b00406},
Journal = {J. Chem. Theory Comput.},
Number = {8},
Pages = {4360-4379},
Title = {A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00406}}
@article{HolUmrSha-JCP-17,
Author = {Holmes,Adam A. and Umrigar,C. J. and Sharma,Sandeep},
Date-Modified = {2019-05-13 21:00:02 +0200},
Doi = {10.1063/1.4998614},
Eprint = {https://doi.org/10.1063/1.4998614},
Journal = {J. Chem. Phys.},
Number = {16},
Pages = {164111},
Title = {Excited States Using Semistochastic Heat-Bath Configuration Interaction},
Url = {https://doi.org/10.1063/1.4998614},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4998614}}
@article{stochastic_pt_yan,
Author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c c}ois Loos and Michel Caffarel},
Doi = {10.1063/1.4992127},
Journal = {J. Chem. Phys.},
Number = {3},
Pages = {034101},
Title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
Url = {https://doi.org/10.1063/1.4992127},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4992127}}
@article{GorSav-PRA-06,
Author = {Gori-Giorgi, Paola and Savin, Andreas},
Date-Modified = {2019-05-13 20:55:31 +0200},
Doi = {10.1103/PhysRevA.73.032506},
Issue = {3},
Journal = {Phys. Rev. A},
Month = {Mar},
Numpages = {9},
Pages = {032506},
Publisher = {American Physical Society},
Title = {Properties Of Short-Range And Long-Range Correlation Energy Density Functionals From Electron-Electron Coalescence},
Url = {https://link.aps.org/doi/10.1103/PhysRevA.73.032506},
Volume = {73},
Year = {2006},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.73.032506},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.73.032506}}
@article{HalHelJorKloKocOlsWil-CPL-98,
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},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Number = {3},
Pages = {243 - 252},
Title = {Basis-Set Convergence In Correlated Calculations On Ne, N2, And H2O},
Url = {http://www.sciencedirect.com/science/article/pii/S0009261498001110},
Volume = {286},
Year = {1998},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261498001110},
Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(98)00111-0}}
@article{DasHer-JCC-17,
Author = {Dasgupta, Saswata and Herbert, John M.},
Doi = {10.1002/jcc.24761},
Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.24761},
Journal = {J. Comput. Chem.},
Number = {12},
Pages = {869-882},
Title = {Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3},
Volume = {38},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1002/jcc.24761}}
@article{Tenno-CPL-04,
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},
Url = {http://www.sciencedirect.com/science/article/pii/S000926140401379X},
Volume = {398},
Year = {2004},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S000926140401379X},
Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2004.09.041}}