From 856e2272c78c6906a9e2cdd6a33047705bb84f6e Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sun, 19 May 2019 22:05:50 +0200 Subject: [PATCH] stuff in ms --- Manuscript/Ex-srDFT.bib | 19488 ++++++++++++++++++++++++-------------- Manuscript/Ex-srDFT.tex | 217 +- 2 files changed, 12411 insertions(+), 7294 deletions(-) diff --git a/Manuscript/Ex-srDFT.bib b/Manuscript/Ex-srDFT.bib index 076b36d..0fb435e 100644 --- a/Manuscript/Ex-srDFT.bib +++ b/Manuscript/Ex-srDFT.bib @@ -1,6205 +1,147 @@ %% This BibTeX bibliography file was created using BibDesk. %% http://bibdesk.sourceforge.net/ -%% Created for Pierre-Francois Loos at 2018-12-04 15:03:59 +0100 +%% Created for Pierre-Francois Loos at 2019-05-19 21:57:31 +0200 %% Saved with string encoding Unicode (UTF-8) -@article{Giner_2018, - Author = {E. Giner and B. Pradines and A. Fert{\'e} and R. Assaraf and A. Savin and J. 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This article is categorized under: Software > Quantum Chemistry}, - Author = {Werner, Hans-Joachim and Knowles, Peter J. and Knizia, Gerald and Manby, Frederick R. and Sch{\"u}tz, Martin}, - Date-Added = {2018-11-18 20:52:22 +0100}, - Date-Modified = {2018-11-18 20:52:28 +0100}, - Doi = {10.1002/wcms.82}, - Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.82}, - Journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science}, - Number = {2}, - Pages = {242-253}, - Title = {Molpro: a general-purpose quantum chemistry program package}, - Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.82}, - Volume = {2}, - Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.82}, - Bdsk-Url-2 = {https://doi.org/10.1002/wcms.82}} - -@article{dalton, - Author = {Aidas, Kestutis and Angeli, Celestino and Bak, Keld L. and Bakken, Vebj{\o}rn and Bast, Radovan and Boman, Linus and Christiansen, Ove and Cimiraglia, Renzo and Coriani, Sonia and Dahle, P{\aa}l and Dalskov, Erik K. and Ekstr{\"o}m, Ulf and Enevoldsen, Thomas and Eriksen, Janus J. and Ettenhuber, Patrick and Fern{\'a}ndez, Berta and Ferrighi, Lara and Fliegl, Heike and Frediani, Luca and Hald, Kasper and Halkier, Asger and H{\"a}ttig, Christof and Heiberg, Hanne and Helgaker, Trygve and Hennum, Alf Christian and Hettema, Hinne and Hjerten{\ae}s, Eirik and H{\o}st, Stinne and H{\o}yvik, Ida-Marie and Iozzi, Maria Francesca and Jans{\'\i}k, Branislav and Jensen, Hans J{\o}rgen Aa. and Jonsson, Dan and J{\o}rgensen, Poul and Kauczor, Joanna and Kirpekar, Sheela and Kj{\ae}rgaard, Thomas and Klopper, Wim and Knecht, Stefan and Kobayashi, Rika and Koch, Henrik and Kongsted, Jacob and Krapp, Andreas and Kristensen, Kasper and Ligabue, Andrea and Lutn{\ae}s, Ola B. and Melo, Juan I. and Mikkelsen, Kurt V. and Myhre, Rolf H. and Neiss, Christian and Nielsen, Christian B. and Norman, Patrick and Olsen, Jeppe and Olsen, J{\'o}gvan Magnus H. and Osted, Anders and Packer, Martin J. and Pawlowski, Filip and Pedersen, Thomas B. and Provasi, Patricio F. and Reine, Simen and Rinkevicius, Zilvinas and Ruden, Torgeir A. and Ruud, Kenneth and Rybkin, Vladimir V. and Sa{\l}ek, Pawel and Samson, Claire C. 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Spectrosc.}, - Language = {en}, - Month = may, - Number = {1}, - Pages = {110-121}, - Title = {Analytical Functions for the Ground State Potential Surfaces of And}, - Volume = {81}, - Year = {1980}, - Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(80)90332-X}} - -@article{Carter_1984, - Author = {Carter, S. and Mills, I.M. and Dixon, R.N.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1016/0022-2852(84)90171-1}, - Issn = {00222852}, - Journal = {J. Mol. Spectrosc.}, - Language = {en}, - Month = aug, - Number = {2}, - Pages = {411-422}, - Title = {Potential Energy Surface Intersections for Triatomic Molecules}, - Volume = {106}, - Year = {1984}, - Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(84)90171-1}} - -@article{Chabalowski_1986, - Author = {Chabalowski, Cary F. and Buenker, Robert J. and Peyerimhoff, Sigrid D.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-29 13:54:08 +0100}, - Doi = {10.1063/1.450180}, - File = {/Users/loos/Zotero/storage/NSUCTBW7/Chabalowski et al. - 1986 - iAi ibi iii ini iii it.pdf}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = jan, - Number = {1}, - Pages = {268-274}, - Title = {Ab initio Study of the Locations and Intensities of the Lowest-lying Electronic Transitions of the {{C}} {\textsubscript{3}} and {{C}} {\textsubscript{2}} {{O}} Molecules}, - Volume = {84}, - Year = {1986}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.450180}} - -@article{Clementi_1962, - Author = {Clementi, Enrico and McLean, A. D.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1063/1.1732314}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = jan, - Number = {1}, - Pages = {45-47}, - Title = {{{SCF}}-{{LCAO}}-{{MO Wave Function}} for the {\textsuperscript{1}} {{$\Sigma$}} {\textsubscript{ {\emph{g}} }} {\textsuperscript{+}} {{Ground State}} of {{C}} {\textsubscript{3}}}, - Volume = {36}, - Year = {1962}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.1732314}} - -@article{Clementi_1962a, - Author = {Clementi, E. and Clementi, H.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1063/1.1732385}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = jun, - Number = {11}, - Pages = {2824-2833}, - Title = {Electron {{Distributions}} in {{Small Molecules}}}, - Volume = {36}, - Year = {1962}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.1732385}} - -@article{Hoffmann_1966, - Author = {Hoffmann, R.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1016/0040-4020(66)80020-0}, - Issn = {00404020}, - Journal = {Tetrahedron}, - Language = {en}, - Month = jan, - Number = {2}, - Pages = {521-538}, - Title = {Extended H\"uckel Theory\textemdash{}V}, - Volume = {22}, - Year = {1966}, - Bdsk-Url-1 = {https://doi.org/10.1016/0040-4020(66)80020-0}} - -@article{Jensen_1989, - Author = {Jensen, Per}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1135/cccc19891209}, - Issn = {0010-0765, 1212-6950}, - Journal = {Collect. Czechoslov. Chem. Commun.}, - Language = {en}, - Number = {5}, - Pages = {1209-1218}, - Title = {The Potential Energy Surface for the {{C3}} Molecule Determined from Experimental Data. {{Evidence}} for a Bent Equilibrium Structure}, - Volume = {54}, - Year = {1989}, - Bdsk-Url-1 = {https://doi.org/10.1135/cccc19891209}} - -@article{Jensen_1992, - Author = {Jensen, Per and Rohlfing, Celeste McMichael and Alml\"of, Jan}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1063/1.462976}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = sep, - Number = {5}, - Pages = {3399-3411}, - Title = {Calculation of the Complete-active-space Self-consistent-field Potential-energy Surface, the Dipole Moment Surfaces, the Rotation\textendash{}Vibration Energies, and the Vibrational Transition Moments for {{C}} {\textsubscript{3}} ( {{{\emph{X}}}} \~ {\textsuperscript{1}} {{$\Sigma$}} {\textsuperscript{+}} {\textsubscript{ {\emph{g}} }} )}, - Volume = {97}, - Year = {1992}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.462976}} - -@article{Jorgensen_1989, - Author = {Jorgensen, Uffe G. and Almlof, Jan and Siegbahn, Per E. M.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1086/167729}, - Issn = {0004-637X, 1538-4357}, - Journal = {Astrophys. J.}, - Language = {en}, - Month = aug, - Pages = {554}, - Title = {Complete Active Space Self-Consistent Field Calculations of the Vibrational Band Strengths for {{C3}}}, - Volume = {343}, - Year = {1989}, - Bdsk-Url-1 = {https://doi.org/10.1086/167729}} - -@article{Kraemer_1984, - Author = {Kraemer, W.P. and Bunker, P.R. and Yoshimine, M.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1016/0022-2852(84)90276-5}, - Issn = {00222852}, - Journal = {J. Mol. Spectrosc.}, - Language = {en}, - Month = sep, - Number = {1}, - Pages = {191-207}, - Title = {A Theoretical Study of the Rotation-Vibration Energy Levels and Dipole Moment Functions of {{CCN}}+, {{CNC}}+, and {{C3}}}, - Volume = {107}, - Year = {1984}, - Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(84)90276-5}} - -@article{Liskow_1972, - Author = {Liskow, Dean H. and Bender, Charles F. and Schaefer, Henry F.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1063/1.1676990}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = may, - Number = {10}, - Pages = {5075-5080}, - Title = {Bending {{Frequency}} of the {{C}} {\textsubscript{3}} {{Molecule}}}, - Volume = {56}, - Year = {1972}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.1676990}} - -@article{Mebel_2002, - Abstract = {Ab initio CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311G(d,p) calculations have been performed to investigate potential energy surfaces of the C\dh{}3Pj\TH{} \th{} C2H\dh{}X2R\th\TH{} and CH\dh{}X2PX\TH{} \th{} C2\dh{}X1R\th{}g \TH{} reactions. Both reactions are shown to proceed by barrierless additions of C\dh{}3Pj\TH{} and CH to C2H and C2, respectively, to produce the c-C3H\dh{}X2B1\TH{} and l-C3H\dh{}X2PX\TH{} intermediates with high exothermicities, which can rearrange to each other via a barrier of 27 kcal/mol. l-C3H fragments into l-C3\dh{}X1R\th{}g \TH{} \th{} H\dh{}2S1=2\TH{} (the major product), and c-C3H dissociates to c-C3\dh{}X3A20 \TH{} \th{} H\dh{}2S1=2\TH{} (the minor product), both without an exit barrier. The reactions represent facile neutral\textendash{}neutral pathways to produce tricarbon isomers in interstellar environments. \'O 2002 Elsevier Science B.V. All rights reserved.}, - Author = {Mebel, A M and Kaiser, R I}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-27 22:05:18 +0100}, - Doi = {10.1016/S0009-2614(02)00781-9}, - File = {/Users/loos/Zotero/storage/ILSDIPL8/Mebel and Kaiser - 2002 - An ab initio study on the formation of interstella.pdf}, - Journal = {Chem. Phys. Lett.}, - Language = {en}, - Pages = {139}, - Title = {An Ab Initio Study on the Formation of Interstellar Tricarbon Isomers}, - Volume = {360}, - Year = {2002}, - Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(02)00781-9}} - -@article{Mladenovic_1994, - Author = {Mladenovi\'c, M. and Schmatz, S. and Botschwina, P.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1063/1.467305}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = oct, - Number = {7}, - Pages = {5891-5899}, - Title = {Large-scale {\emph{Ab}} {\emph{Initio}} Calculations for {{C}} {\textsubscript{3}}}, - Volume = {101}, - Year = {1994}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.467305}} - -@article{Monninger_2002, - Author = {Monninger, G. and F\"orderer, M. and G\"urtler, P. and Kalhofer, S. and Petersen, S. and Nemes, L. and Szalay, P. G. and Kr\"atschmer, W.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1021/jp0142536}, - File = {/Users/loos/Zotero/storage/IV5NSHLY/Monninger et al. - 2002 - Vacuum Ultraviolet Spectroscopy of the Carbon Mole.pdf}, - Issn = {1089-5639, 1520-5215}, - Journal = {J. Phys. Chem. A}, - Language = {en}, - Month = jun, - Number = {24}, - Pages = {5779-5788}, - Shorttitle = {Vacuum {{Ultraviolet Spectroscopy}} of the {{Carbon Molecule C}} {\textsubscript{3}} in {{Matrix Isolated State}}}, - Title = {Vacuum {{Ultraviolet Spectroscopy}} of the {{Carbon Molecule C}} {\textsubscript{3}} in {{Matrix Isolated State}}: {{Experiment}} and {{Theory}}}, - Volume = {106}, - Year = {2002}, - Bdsk-Url-1 = {https://doi.org/10.1021/jp0142536}} - -@article{Mulliken_1939, - Author = {Mulliken, Robert S.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1103/PhysRev.56.778}, - File = {/Users/loos/Zotero/storage/J6KGV5FG/Mulliken - 1939 - Note on Electronic States of Diatomic Carbon, and .pdf}, - Issn = {0031-899X}, - Journal = {Phys. Rev.}, - Language = {en}, - Month = oct, - Number = {8}, - Pages = {778-781}, - Title = {Note on {{Electronic States}} of {{Diatomic Carbon}}, and the {{Carbon}}-{{Carbon Bond}}}, - Volume = {56}, - Year = {1939}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.56.778}} - -@article{Murrell_1990, - Author = {Murrell, J. N.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1002/qua.560370108}, - Issn = {0020-7608, 1097-461X}, - Journal = {Int. J. Quantum Chem.}, - Language = {en}, - Month = jan, - Number = {1}, - Pages = {95-102}, - Title = {The Many-Body Expansion of the Potential Energy Function for Elemental Clusters}, - Volume = {37}, - Year = {1990}, - Bdsk-Url-1 = {https://doi.org/10.1002/qua.560370108}} - -@article{Peric-Radic_1977, - Author = {{Peri\'c-Radi\'c}, J. and R\"omelt, J. and Peyerimhoff, S.D. and Buenker, R.J.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1016/0009-2614(77)80197-8}, - Issn = {00092614}, - Journal = {Chem. Phys. Lett.}, - Language = {en}, - Month = sep, - Number = {2}, - Pages = {344-350}, - Title = {Configuration Interaction Calculation of the Potential Curves for the {{C3}} Molecule in Its Ground and Lowest-Lying {{$\Pi$u}} States}, - Volume = {50}, - Year = {1977}, - Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(77)80197-8}} - -@article{Pitzer_1959, - Author = {Pitzer, Kenneth S and Clementi, Enrico}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-06 16:30:13 +0100}, - Doi = {10.1021/ja01526a010}, - File = {/Users/loos/Zotero/storage/VPZVZ9RH/Pitzer and Clementi - 1959 - Large Molecules in Carbon Vapor.pdf}, - Journal = {J. Am. Chem. Soc.}, - Language = {en}, - Pages = {4477}, - Title = {Large {{Molecules}} in {{Carbon Vapor}}}, - Volume = {81}, - Year = {1959}, - Bdsk-Url-1 = {https://doi.org/10.1021/ja01526a010}} - -@article{Rocha_2015, - Author = {Rocha, C. M. R. and Varandas, A. J. C.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1063/1.4928434}, - File = {/Users/loos/Zotero/storage/DQG3I225/Rocha and Varandas - 2015 - Accurate iab initioi -based double many-body .pdf}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = aug, - Number = {7}, - Pages = {074302}, - Title = {Accurate {\emph{Ab Initio}} -Based Double Many-Body Expansion Potential Energy Surface for the Adiabatic Ground-State of the {{C}} {\textsubscript{3}} Radical Including Combined {{Jahn}}-{{Teller}} plus Pseudo-{{Jahn}}-{{Teller}} Interactions}, - Volume = {143}, - Year = {2015}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4928434}} - -@article{Rocha_2016, - Author = {Rocha, C. M. R. and Varandas, A. J. C.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1063/1.4941382}, - File = {/Users/loos/Zotero/storage/X4YMDWR5/Rocha and Varandas - 2016 - The Jahn-Teller plus pseudo-Jahn-Teller vibronic p.pdf}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = feb, - Number = {6}, - Pages = {064309}, - Title = {The {{Jahn}}-{{Teller}} plus Pseudo-{{Jahn}}-{{Teller}} Vibronic Problem in the {{C}} {\textsubscript{3}} Radical and Its Topological Implications}, - Volume = {144}, - Year = {2016}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4941382}} - -@article{Romelt_1978, - Author = {R\"omelt, Joachim and Peyerimhoff, Sigrid D. and Buenker, Robert J.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1016/0009-2614(78)80305-4}, - Issn = {00092614}, - Journal = {Chem. Phys. Lett.}, - Language = {en}, - Month = sep, - Number = {1}, - Pages = {1-7}, - Title = {Ab Initio {{MRD CI}} Calculations for the Electron Spectrum of the {{C3}} Radical}, - Volume = {58}, - Year = {1978}, - Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(78)80305-4}} - -@article{Saha_2006b, - Author = {Saha, Sudarshana and Western, Colin M.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-27 22:06:19 +0100}, - Doi = {10.1063/1.2399528}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = dec, - Number = {22}, - Pages = {224307}, - Title = {Experimental and {\emph{Ab Initio}} Study of a New {{D\~{$\Delta$}g1}} State of the {{C3}} Radical}, - Volume = {125}, - Year = {2006}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.2399528}} - -@article{Schroder_2016, - Author = {Schr\"oder, Benjamin and Sebald, Peter}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1063/1.4940780}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = jan, - Number = {4}, - Pages = {044307}, - Shorttitle = {High-Level Theoretical Rovibrational Spectroscopy beyond Fc-{{CCSD}}({{T}})}, - Title = {High-Level Theoretical Rovibrational Spectroscopy beyond Fc-{{CCSD}}({{T}}): {{The C}} {\textsubscript{3}} Molecule}, - Volume = {144}, - Year = {2016}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4940780}} - -@article{Sherrill_2005, - Author = {Sherrill, C. David and Piecuch, Piotr}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-29 13:51:29 +0100}, - Doi = {10.1063/1.1867379}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = mar, - Number = {12}, - Pages = {124104}, - Shorttitle = {The {{X$\Sigma$g}}+1, {{B$\Delta$g1}}, and {{B}}${'}${{$\Sigma$g}}+1 States of {{C2}}}, - Title = {The {{X $\Sigma_g^+$}}, {{B $\Delta_g$}}, and {{B}}${'}${{$\Sigma_g^+$}} States of {{C$_2$}}: {{A}} Comparison of Renormalized Coupled-Cluster and Multireference Methods with Full Configuration Interaction Benchmarks}, - Volume = {122}, - Year = {2005}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.1867379}} - -@article{Sherrill_2005a, - Author = {Sherrill, C. David and Piecuch, Piotr}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1063/1.1867379}, - File = {/Users/loos/Zotero/storage/HGIQ68V6/Sherrill and Piecuch - 2005 - The XΣg+1, BΔg1, and B′Σg+1 states of C2 A compar.pdf}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = mar, - Number = {12}, - Pages = {124104}, - Shorttitle = {The {{X$\Sigma$g}}+1, {{B$\Delta$g1}}, and {{B}}${'}${{$\Sigma$g}}+1 States of {{C2}}}, - Title = {The {{X$\Sigma$g}}+1, {{B$\Delta$g1}}, and {{B}}${'}${{$\Sigma$g}}+1 States of {{C2}}: {{A}} Comparison of Renormalized Coupled-Cluster and Multireference Methods with Full Configuration Interaction Benchmarks}, - Volume = {122}, - Year = {2005}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.1867379}} - -@article{Spirko_1997, - Author = {{Spirko}, V. and Mengel, Markus and Jensen, Per}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-27 13:39:25 +0100}, - Doi = {10.1006/jmsp.1996.7257}, - Issn = {00222852}, - Journal = {J. Mol. Spectrosc.}, - Language = {en}, - Month = may, - Number = {1}, - Pages = {129-138}, - Title = {Calculation of {{Rotation}}\textendash{{Vibration Energy Levels}} in {{Ground State C3by}} a {{Born}}\textendash{{Oppenheimer}}-{{Type Separation}} of the {{Vibrational Motions}}}, - Volume = {183}, - Year = {1997}, - Bdsk-Url-1 = {https://doi.org/10.1006/jmsp.1996.7257}} - -@article{Terentyev_2004, - Author = {Terentyev, A. and Scholz, R. and Schreiber, M. and Seifert, G.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1063/1.1786291}, - File = {/Users/loos/Zotero/storage/DI5FE5KF/Terentyev et al. - 2004 - Theoretical investigation of excited states of C3.pdf}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = sep, - Number = {12}, - Pages = {5767-5776}, - Title = {Theoretical Investigation of Excited States of {{C3}}}, - Volume = {121}, - Year = {2004}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.1786291}} - -@article{Varandas_2008a, - Author = {Varandas, A. J. C.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1063/1.3036115}, - File = {/Users/loos/Zotero/storage/YLAQVPMJ/Varandas - 2008 - Extrapolation to the complete-basis-set limit and .pdf}, - 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$1g}}+ States of {{C2}}}, - Volume = {129}, - Year = {2008}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.3036115}} - -@article{Varandas_2009, - Abstract = {We report a simple, yet reliable, scheme for the direct diabatization of two adiabatic states showing an avoided intersection. The method requires only discrete ab initio points for the adiabatic curves, but can provide also a robust tool for analytic modeling purposes. The approach is illustrated for the dicarbon molecule.}, - Author = {Varandas, A.J.C.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1016/j.cplett.2009.02.028}, - File = {/Users/loos/Zotero/storage/VAIUB6CP/Varandas - 2009 - A simple, yet reliable, direct diabatization schem.pdf}, - Issn = {00092614}, - Journal = {Chem. Phys. Lett.}, - Language = {en}, - Month = mar, - Number = {4-6}, - Pages = {315-321}, - Title = {A Simple, yet Reliable, Direct Diabatization Scheme. {{The 1$\Sigma$g}}+ States of {{C2}}}, - Volume = {471}, - Year = {2009}, - Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2009.02.028}} - -@article{Varandas_2018, - Author = {Varandas, A. J. C. and Rocha, C. M. R.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1098/rsta.2017.0145}, - File = {/Users/loos/Zotero/storage/VP3T2AAG/Varandas and Rocha - 2018 - iCi sub ini sub ( ini =2−4) 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{Yousaf_2008, - Abstract = {We present the results of correlated calculations on a variety of small carbon rings. Equilibrium structures and vibrational frequencies are calculated and transition states connecting symmetry-equivalent minima are considered in detail. We show that neither single-reference coupled-cluster nor multiconfigurational self-consistent field methods (even after perturbational inclusion of dynamical correlation effects) give qualitatively correct potential surfaces in the vicinity of the minima, suggesting that there is little recourse for these systems other than a multireference coupled-cluster treatment. Density-functional theory using the B3LYP functional produces results broadly in agreement with single-reference coupled-cluster methods and is thus no more reliable, but considerably more economical.}, - Author = {Yousaf, Kazim E. and Taylor, Peter R.}, - Date-Added = {2018-11-01 21:28:42 +0100}, - Date-Modified = {2018-11-01 21:28:42 +0100}, - Doi = {10.1016/j.chemphys.2008.02.059}, - File = {/Users/loos/Zotero/storage/26PKD7T6/Yousaf and Taylor - 2008 - On the electronic structure of small cyclic carbon.pdf}, - Issn = {03010104}, - Journal = {Chem. Phys.}, - Language = {en}, - Month = jun, - Number = {1-3}, - Pages = {58-68}, - Title = {On the Electronic Structure of Small Cyclic Carbon Clusters}, - Volume = {349}, - Year = {2008}, - Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2008.02.059}} - -@article{Bernardi_1990, - Author = {Bernardi, Fernando and De, Sushovan and Olivucci, Massimo and Robb, Michael A.}, - Date-Added = {2018-10-02 12:26:15 +0200}, - Date-Modified = {2018-11-06 16:14:13 +0100}, - Doi = {10.1021/ja00161a013}, - Issn = {0002-7863}, - Journal = {J. Am. Chem. 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B}, - Language = {en}, - Month = jun, - Number = {24}, - Shorttitle = {Exact Thermal Density Functional Theory for a Model System}, - Title = {Exact Thermal Density Functional Theory for a Model System: {{Correlation}} Components and Accuracy of the Zero-Temperature Exchange-Correlation Approximation}, - Volume = {93}, - Year = {2016}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.93.245131}} - -@article{Alam_2016, - Author = {Alam, Md. Mehboob and Knecht, Stefan and Fromager, Emmanuel}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1103/PhysRevA.94.012511}, - File = {/Users/loos/Zotero/storage/33GM5I2K/Alam et al. - 2016 - Ghost-interaction correction in ensemble density-f.pdf}, - Issn = {2469-9926, 2469-9934}, - Journal = {Phys. Rev. A}, - Language = {en}, - Month = jul, - Number = {1}, - Title = {Ghost-Interaction Correction in Ensemble Density-Functional Theory for Excited States with and without Range Separation}, - Volume = {94}, - Year = {2016}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.94.012511}} - -@article{Alam_2017, - Author = {Alam, Md. Mehboob and Deur, Killian and Knecht, Stefan and Fromager, Emmanuel}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1063/1.4999825}, - File = {/Users/loos/Zotero/storage/88W42T88/Alam et al. - 2017 - Combining extrapolation with ghost interaction cor.pdf}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = nov, - Number = {20}, - Pages = {204105}, - Title = {Combining Extrapolation with Ghost Interaction Correction in Range-Separated Ensemble Density Functional Theory for Excited States}, - Volume = {147}, - Year = {2017}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4999825}} - -@article{Deur_2017, - Author = {Deur, Killian and Mazouin, Laurent and Fromager, Emmanuel}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1103/PhysRevB.95.035120}, - File = {/Users/loos/Zotero/storage/966B9AIB/Deur et al. - 2017 - Exact ensemble density functional theory for excit.pdf}, - Issn = {2469-9950, 2469-9969}, - Journal = {Phys. Rev. B}, - Language = {en}, - Month = jan, - Number = {3}, - Shorttitle = {Exact Ensemble Density Functional Theory for Excited States in a Model System}, - Title = {Exact Ensemble Density Functional Theory for Excited States in a Model System: {{Investigating}} the Weight Dependence of the Correlation Energy}, - Volume = {95}, - Year = {2017}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.95.035120}} - -@article{Deur_2018, - Abstract = {Gross\textendash{}Oliveira\textendash{}Kohn density-functional theory (GOK-DFT) is an extension of DFT to excited states where the basic variable is the ensemble density, i.e. the weighted sum of ground- and excitedstate densities. The ensemble energy (i.e. the weighted sum of ground- and excited-state energies) can be obtained variationally as a functional of the ensemble density. Like in DFT, the key ingredient to model in GOK-DFT is the exchange-correlation functional. Developing density-functional approximations (DFAs) for ensembles is a complicated task as both density and weight dependencies should in principle be reproduced. In a recent paper [Phys. Rev. B 95, 035120 (2017)], the authors applied exact GOK-DFT to the simple but nontrivial Hubbard dimer in order to investigate (numerically) the importance of weight dependence in the calculation of excitation energies. In this work, we derive analytical DFAs for various density and correlation regimes by means of a Legendre\textendash{}Fenchel transform formalism. Both functional and density driven errors are evaluated for each DFA. Interestingly, when the ensemble exact-exchange-only functional is used, these errors can be large, in particular if the dimer is symmetric, but they cancel each other so that the excitation energies obtained by linear interpolation are always accurate, even in the strongly correlated regime.}, - Archiveprefix = {arXiv}, - Author = {Deur, Killian and Mazouin, Laurent and Senjean, Bruno and Fromager, Emmanuel}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1140/epjb/e2018-90124-7}, - Eprint = {1803.00291}, - Eprinttype = {arxiv}, - File = {/Users/loos/Zotero/storage/2398CIXN/Deur et al. - 2018 - Exploring weight-dependent density-functional appr.pdf}, - Issn = {1434-6028, 1434-6036}, - Journal = {Eur. Phys. J. B}, - Keywords = {Physics - Chemical Physics,Condensed Matter - Strongly Correlated Electrons}, - Language = {en}, - Month = jul, - Number = {7}, - Title = {Exploring Weight-Dependent Density-Functional Approximations for Ensembles in the {{Hubbard}} Dimer}, - Volume = {91}, - Year = {2018}, - Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90124-7}} - -@article{Gould_, - Author = {Gould, Tim and Pittalis, Stefano}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - File = {/Users/loos/Zotero/storage/R2I9XXUN/Gould and Pittalis - Correlation energies of many-electron ensembles ar.pdf}, - Language = {en}, - Pages = {5}, - Title = {Correlation Energies of Many-Electron Ensembles Are More than the Sum of Their Parts}} - -@article{Gould_2013, - Author = {Gould, Tim and Dobson, John F.}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1063/1.4773284}, - File = {/Users/loos/Zotero/storage/IGEZZ6JP/Gould and Dobson - 2013 - The flexible nature of exchange, correlation, and .pdf}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = jan, - Number = {1}, - Pages = {014103}, - Shorttitle = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics}, - Title = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics: {{Resolving}} ``Delocalization'' Errors in a ``Correlation Free'' Density Functional}, - Volume = {138}, - Year = {2013}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4773284}} - -@article{Gould_2014, - Author = {Gould, Tim and Toulouse, Julien}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1103/PhysRevA.90.050502}, - File = {/Users/loos/Zotero/storage/QIMXFUQN/Gould and Toulouse - 2014 - Kohn-Sham potentials in exact density-functional t.pdf}, - Issn = {1050-2947, 1094-1622}, - Journal = {Phys. Rev. A}, - Language = {en}, - Month = nov, - Number = {5}, - Title = {Kohn-{{Sham}} Potentials in Exact Density-Functional Theory at Noninteger Electron Numbers}, - Volume = {90}, - Year = {2014}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.90.050502}} - -@article{Gould_2017, - Author = {Gould, Tim and Pittalis, Stefano}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1103/PhysRevLett.119.243001}, - File = {/Users/loos/Zotero/storage/PJUSVVIV/Gould and Pittalis - 2017 - Hartree and Exchange in Ensemble Density Functiona.pdf}, - Issn = {0031-9007, 1079-7114}, - Journal = {Phys. Rev. Lett.}, - Language = {en}, - Month = dec, - Number = {24}, - Shorttitle = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}}, - Title = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}: {{Avoiding}} the {{Nonuniqueness Disaster}}}, - Volume = {119}, - Year = {2017}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.119.243001}} - -@article{Gould_2018, - Author = {Gould, Tim and Kronik, Leeor and Pittalis, Stefano}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1063/1.5022832}, - File = {/Users/loos/Zotero/storage/C5DEDGG2/Gould et al. - 2018 - Charge transfer excitations from exact and approxi.pdf}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = may, - Number = {17}, - Pages = {174101}, - Title = {Charge Transfer Excitations from Exact and Approximate Ensemble {{Kohn}}-{{Sham}} Theory}, - Volume = {148}, - Year = {2018}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.5022832}} - -@article{Pastorczak_2013, - Author = {Pastorczak, Ewa and Gidopoulos, Nikitas I. and Pernal, Katarzyna}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1103/PhysRevA.87.062501}, - File = {/Users/loos/Zotero/storage/2VX2RRKC/Pastorczak et al. - 2013 - Calculation of electronic excited states of molecu.pdf}, - Issn = {1050-2947, 1094-1622}, - Journal = {Phys. Rev. A}, - Language = {en}, - Month = jun, - Number = {6}, - Title = {Calculation of Electronic Excited States of Molecules Using the {{Helmholtz}} Free-Energy Minimum Principle}, - Volume = {87}, - Year = {2013}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.87.062501}} - -@article{Pastorczak_2014, - Author = {Pastorczak, Ewa and Pernal, Katarzyna}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1063/1.4866998}, - File = {/Users/loos/Zotero/storage/9ULW7BMS/Pastorczak and Pernal - 2014 - Ensemble density variational methods with self- an.pdf}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = may, - Number = {18}, - Pages = {18A514}, - Title = {Ensemble Density Variational Methods with Self- and Ghost-Interaction-Corrected Functionals}, - Volume = {140}, - Year = {2014}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4866998}} - -@article{Pittalis_2006, - Author = {Pittalis, S. and Kurth, S. and Gross, E. K. U.}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1063/1.2338038}, - File = {/Users/loos/Zotero/storage/P4WGHT2E/Pittalis et al. - 2006 - On the degeneracy of atomic states within exact-ex.pdf}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = aug, - Number = {8}, - Pages = {084105}, - Title = {On the Degeneracy of Atomic States within Exact-Exchange (Spin-) Density Functional Theory}, - Volume = {125}, - Year = {2006}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.2338038}} - -@article{Pittalis_2006a, - Author = {Pittalis, S. and Kurth, S. and Gross, E. K. U.}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1063/1.2338038}, - File = {/Users/loos/Zotero/storage/39BBXFZZ/Pittalis et al. - 2006 - On the degeneracy of atomic states within exact-ex.pdf}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = aug, - Number = {8}, - Pages = {084105}, - Title = {On the Degeneracy of Atomic States within Exact-Exchange (Spin-) Density Functional Theory}, - Volume = {125}, - Year = {2006}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.2338038}} - -@article{Senjean_2015, - Author = {Senjean, Bruno and Knecht, Stefan and Jensen, Hans J\o{}rgen Aa. and Fromager, Emmanuel}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1103/PhysRevA.92.012518}, - File = {/Users/loos/Zotero/storage/IC928IFM/Senjean et al. - 2015 - Linear interpolation method in ensemble Kohn-Sham .pdf}, - Issn = {1050-2947, 1094-1622}, - Journal = {Phys. Rev. A}, - Language = {en}, - Month = jul, - Number = {1}, - Title = {Linear Interpolation Method in Ensemble {{Kohn}}-{{Sham}} and Range-Separated Density-Functional Approximations for Excited States}, - Volume = {92}, - Year = {2015}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.92.012518}} - -@article{Senjean_2016, - Author = {Senjean, Bruno and Hedeg\aa{}rd, Erik D. and Alam, Md. Mehboob and Knecht, Stefan and Fromager, Emmanuel}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1080/00268976.2015.1119902}, - File = {/Users/loos/Zotero/storage/B4S5PIVV/Senjean et al. - 2016 - Combining linear interpolation with extrapolation .pdf}, - Issn = {0026-8976, 1362-3028}, - Journal = {Mol. Phys.}, - Language = {en}, - Month = apr, - Number = {7-8}, - Pages = {968-981}, - Title = {Combining Linear Interpolation with Extrapolation Methods in Range-Separated Ensemble Density Functional Theory}, - Volume = {114}, - Year = {2016}, - Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2015.1119902}} - -@article{Senjean_2018, - Author = {Senjean, Bruno and Fromager, Emmanuel}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1103/PhysRevA.98.022513}, - File = {/Users/loos/Zotero/storage/XHIRK2VF/Senjean and Fromager - 2018 - Unified formulation of fundamental and optical gap.pdf}, - Issn = {2469-9926, 2469-9934}, - Journal = {Phys. Rev. A}, - Language = {en}, - Month = aug, - Number = {2}, - Title = {Unified Formulation of Fundamental and Optical Gap Problems in Density-Functional Theory for Ensembles}, - Volume = {98}, - Year = {2018}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.98.022513}} - -@article{Yang_2013a, - Author = {Yang, Weitao and {Mori-S\'anchez}, Paula and Cohen, Aron J.}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1063/1.4817183}, - File = {/Users/loos/Zotero/storage/FXN44KXZ/Yang et al. - 2013 - Extension of many-body theory and approximate dens.pdf}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = sep, - Number = {10}, - Pages = {104114}, - Title = {Extension of Many-Body Theory and Approximate Density Functionals to Fractional Charges and Fractional Spins}, - Volume = {139}, - Year = {2013}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.4817183}} - -@article{Yang_2014, - Author = {Yang, Zeng-hui and Trail, John R. and {Pribram-Jones}, Aurora and Burke, Kieron and Needs, Richard J. and Ullrich, Carsten A.}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1103/PhysRevA.90.042501}, - File = {/Users/loos/Zotero/storage/432NXITC/Yang et al. - 2014 - Exact and approximate Kohn-Sham potentials in ense.pdf}, - Issn = {1050-2947, 1094-1622}, - Journal = {Phys. Rev. A}, - Language = {en}, - Month = oct, - Number = {4}, - Title = {Exact and Approximate {{Kohn}}-{{Sham}} Potentials in Ensemble Density-Functional Theory}, - Volume = {90}, - Year = {2014}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.90.042501}} - -@article{Yang_2017, - Author = {Yang, Zeng-hui and {Pribram-Jones}, Aurora and Burke, Kieron and Ullrich, Carsten A.}, - Date-Added = {2018-09-26 15:58:34 +0200}, - Date-Modified = {2018-09-26 15:58:34 +0200}, - Doi = {10.1103/PhysRevLett.119.033003}, - File = {/Users/loos/Zotero/storage/6UU7W786/Yang et al. - 2017 - Direct Extraction of Excitation Energies from Ense.pdf}, - Issn = {0031-9007, 1079-7114}, - Journal = {Phys. Rev. Lett.}, - Language = {en}, - Month = jul, - Number = {3}, - Title = {Direct {{Extraction}} of {{Excitation Energies}} from {{Ensemble Density}}-{{Functional Theory}}}, - Volume = {119}, - Year = {2017}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.119.033003}} - -@article{Angeli_2001a, - Author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul}, - Date-Added = {2018-09-26 15:37:03 +0200}, - Date-Modified = {2018-09-26 15:37:03 +0200}, - Doi = {10.1016/S0009-2614(01)01303-3}, - Issn = {00092614}, - Journal = {Chem. Phys. Lett.}, - Language = {en}, - Month = dec, - Number = {3-4}, - Pages = {297-305}, - Shorttitle = {N-Electron Valence State Perturbation Theory}, - Title = {N-Electron Valence State Perturbation Theory: A Fast Implementation of the Strongly Contracted Variant}, - Volume = {350}, - Year = {2001}, - Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(01)01303-3}} - -@article{Angeli_2001b, - Author = {Angeli, C. and Cimiraglia, R. and Evangelisti, S. and Leininger, T. and Malrieu, J.-P.}, - Date-Added = {2018-09-26 15:37:03 +0200}, - Date-Modified = {2018-09-26 15:37:03 +0200}, - Doi = {10.1063/1.1361246}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = jun, - Number = {23}, - Pages = {10252-10264}, - Title = {Introduction of {\emph{n}} -Electron Valence States for Multireference Perturbation Theory}, - Volume = {114}, - Year = {2001}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.1361246}} - -@article{Angeli_2002, - Author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul}, - Date-Added = {2018-09-26 15:37:03 +0200}, - Date-Modified = {2018-09-26 15:37:03 +0200}, - Doi = {10.1063/1.1515317}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = nov, - Number = {20}, - Pages = {9138-9153}, - Shorttitle = {{\emph{N}} -Electron Valence State Perturbation Theory}, - Title = {{\emph{N}} -Electron Valence State Perturbation Theory: {{A}} Spinless Formulation and an Efficient Implementation of the Strongly Contracted and of the Partially Contracted Variants}, - Volume = {117}, - Year = {2002}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.1515317}} - -@article{Theophilou_1979, - Abstract = {In this paper it is shown that the density can be used as the basic variable for calculating the properties of excited states. The correspondence is not between an eigenstate and its density, as is the case with the ground state, but between the subspace spanned by the number of lowest-energy eigenstates and the sum of their densities. An extension of the Hohenberg-Kohn-Sham theory for excited states has also been developed. The equations derived are similar in form to those for the ground-state density but the interpretation is different. The lowest-order approximation of the present theory coincides with Slater's `transition-state' theory.}, - Author = {Theophilou, A K}, - Date-Added = {2018-09-26 14:35:37 +0200}, - Date-Modified = {2018-09-26 14:35:37 +0200}, - Doi = {10.1088/0022-3719/12/24/013}, - File = {/Users/loos/Zotero/storage/BKC3FYW9/Theophilou - 1979 - The energy density functional formalism for excite.pdf}, - Issn = {0022-3719}, - Journal = {J. Phys. C}, - Language = {en}, - Month = dec, - Number = {24}, - Pages = {5419-5430}, - Title = {The Energy Density Functional Formalism for Excited States}, - Volume = {12}, - Year = {1979}, - Bdsk-Url-1 = {https://doi.org/10.1088/0022-3719/12/24/013}} - -@inbook{Filatov_2015b, - Abstract = {Ensemble density functional theory (DFT) is a novel time-independent formalism for obtaining excitation energies of many-body fermionic systems. A considerable advantage of ensemble DFT over the more common Kohn\textendash{}Sham (KS) DFT and time-dependent DFT formalisms is that it enables one to account for strong non-dynamic electron correlation in the ground and excited states of molecular systems in a transparent and accurate fashion. Despite its positive aspects, ensemble DFT has not so far found its way into the repertoire of methods of modern computational chemistry, probably because of the perceived lack of practically affordable implementations of the theory. The spin-restricted ensemble-referenced KS (REKS) method is perhaps the first computationally feasible implementation of the ideas behind ensemble DFT which enables one to describe accurately electronic transitions in a wide class of molecular systems, including strongly correlated molecules (biradicals, molecules undergoing bond breaking/formation), extended $\pi$-conjugated systems, donor\textendash{}acceptor charge transfer adducts, etc.}, - Address = {Cham}, - Author = {Filatov, Michael}, - Booktitle = {Density-{{Functional Methods}} for {{Excited States}}}, - Date-Added = {2018-09-26 14:34:12 +0200}, - Date-Modified = {2018-09-26 14:53:40 +0200}, - Doi = {10.1007/128_2015_630}, - Editor = {Ferr\'e, Nicolas and Filatov, Michael and {Huix-Rotllant}, Miquel}, - File = {/Users/loos/Zotero/storage/IL7CHRFF/Filatov - 2015 - Ensemble DFT Approach to Excited States of Strongl.pdf}, - Isbn = {978-3-319-22080-2 978-3-319-22081-9}, - Pages = {97-124}, - Publisher = {{Springer International Publishing}}, - Title = {Ensemble {{DFT Approach}} to {{Excited States}} of {{Strongly Correlated Molecular Systems}}}, - Volume = {368}, - Year = {2015}, - Bdsk-Url-1 = {https://doi.org/10.1007/128_2015_630}} - -@article{Filatov_2015c, - Author = {Filatov, Michael}, - Date-Added = {2018-09-26 14:34:12 +0200}, - Date-Modified = {2018-09-26 14:34:12 +0200}, - Doi = {10.1002/wcms.1209}, - File = {/Users/loos/Zotero/storage/5BSWZ5ZF/Filatov - 2015 - Spin-restricted ensemble-referenced Kohn-Sham meth.pdf}, - Issn = {17590876}, - Journal = {WIREs Comput. Mol. Sci.}, - Language = {en}, - Month = jan, - Number = {1}, - Pages = {146-167}, - Shorttitle = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method}, - 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}, - Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1209}} - -@article{Gross_1988, - Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.}, - Date-Added = {2018-09-26 14:34:12 +0200}, - Date-Modified = {2018-09-26 14:34:12 +0200}, - Doi = {10.1103/PhysRevA.37.2809}, - File = {/Users/loos/Zotero/storage/H33LDJJ6/Gross et al. - 1988 - Density-functional theory for ensembles of fractio.pdf}, - Issn = {0556-2791}, - Journal = {Phys. Rev. A}, - Language = {en}, - Month = apr, - Number = {8}, - Pages = {2809-2820}, - Title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{I}}. {{Basic}} Formalism}, - Volume = {37}, - Year = {1988}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2809}} - -@article{Gross_1988a, - Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.}, - Date-Added = {2018-09-26 14:34:12 +0200}, - Date-Modified = {2018-09-26 14:34:12 +0200}, - Doi = {10.1103/PhysRevA.37.2805}, - File = {/Users/loos/Zotero/storage/24I8IUKS/Gross et al. - 1988 - Rayleigh-Ritz variational principle for ensembles .pdf}, - Issn = {0556-2791}, - Journal = {Phys. Rev. A}, - Language = {en}, - Month = apr, - Number = {8}, - Pages = {2805-2808}, - Title = {Rayleigh-{{Ritz}} Variational Principle for Ensembles of Fractionally Occupied States}, - Volume = {37}, - Year = {1988}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2805}} - -@article{Kazaryan_2008, - Author = {Kazaryan, Andranik and Heuver, Jeroen and Filatov, Michael}, - Date-Added = {2018-09-26 14:34:12 +0200}, - Date-Modified = {2018-09-26 14:34:12 +0200}, - Doi = {10.1021/jp8033837}, - File = {/Users/loos/Zotero/storage/Z4NLZBMD/Kazaryan et al. - 2008 - Excitation Energies from Spin-Restricted Ensemble-.pdf}, - Issn = {1089-5639, 1520-5215}, - Journal = {J. Phys. Chem. A}, - Language = {en}, - Month = dec, - Number = {50}, - Pages = {12980-12988}, - Shorttitle = {Excitation {{Energies}} from {{Spin}}-{{Restricted Ensemble}}-{{Referenced Kohn}}-{{Sham Method}}}, - Title = {Excitation {{Energies}} from {{Spin}}-{{Restricted Ensemble}}-{{Referenced Kohn}}-{{Sham Method}}: {{A State}}-{{Average Approach}} {\textsuperscript{\textdagger}}}, - Volume = {112}, - Year = {2008}, - Bdsk-Url-1 = {https://doi.org/10.1021/jp8033837}} - -@article{Oliveira_1988, - Author = {Oliveira, L. N. and Gross, E. K. U. and Kohn, W.}, - Date-Added = {2018-09-26 14:34:12 +0200}, - Date-Modified = {2018-09-26 14:34:12 +0200}, - Doi = {10.1103/PhysRevA.37.2821}, - File = {/Users/loos/Zotero/storage/2HMU9WUU/Oliveira et al. - 1988 - Density-functional theory for ensembles of fractio.pdf}, - Issn = {0556-2791}, - Journal = {Phys. Rev. A}, - Language = {en}, - Month = apr, - Number = {8}, - Pages = {2821-2833}, - Title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{II}}. {{Application}} to the {{He}} Atom}, - Volume = {37}, - Year = {1988}, - Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2821}} - -@article{Boggio-Pasqua_2000, - Abstract = {Realistic analytical representations of the twelve lowest singlet and triplet electronic adiabatic potential energy curves of C2 molecule are given in this article. The corresponding electronic states are correlated with C atoms both in their 3P state. A new set of high level MRCI calculations coupled with a double many-body expansion analytical \textregistered{}tting based on the extended Hartree$\pm$Fock approximate correlation energy model have been used in this work. Using RKR data available in the literature, comparison is made between our results and RKR turning points concerning the four lowest singlet states X1Sg1, A1Pu, B1Dg and BH 1Sg1 of C2. The agreement is very satisfying. q 2000 Elsevier Science B.V. All rights reserved.}, - Author = {{Boggio-Pasqua}, M. and Voronin, A.I. and Halvick, Ph. and Rayez, J.-C.}, - Date-Added = {2018-09-26 14:24:04 +0200}, - Date-Modified = {2018-11-29 13:53:35 +0100}, - Doi = {10.1016/S0166-1280(00)00442-5}, - File = {/Users/loos/Zotero/storage/8BP7KA4E/Boggio-Pasqua et al. - 2000 - Analytical representations of high level ab initio.pdf}, - Issn = {01661280}, - Journal = {J. Mol. Struct. THEOCHEM}, - Language = {en}, - Month = oct, - Number = {1-3}, - Pages = {159-167}, - Title = {Analytical Representations of High Level Ab Initio Potential Energy Curves of the {{C$_2$}} Molecule}, - Volume = {531}, - Year = {2000}, - Bdsk-Url-1 = {https://doi.org/10.1016/S0166-1280(00)00442-5}} - -@article{Manathunga_2016, - Author = {Manathunga, Madushanka and Yang, Xuchun and Luk, Hoi Ling and Gozem, Samer and Frutos, Luis Manuel and Valentini, Alessio and Ferr\'e, Nicolas and Olivucci, Massimo}, - Date-Added = {2018-09-26 14:18:42 +0200}, - Date-Modified = {2018-11-27 13:36:58 +0100}, - Doi = {10.1021/acs.jctc.5b00945}, - Issn = {1549-9618, 1549-9626}, - Journal = {J. Chem. Theory Comput.}, - Language = {en}, - Month = feb, - Number = {2}, - Pages = {839-850}, - Title = {Probing the {{Photodynamics}} of {{Rhodopsins}} with {{Reduced Retinal Chromophores}}}, - Volume = {12}, - Year = {2016}, - Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00945}} - -@article{Schapiro_2014, - Author = {Schapiro, Igor and Neese, Frank}, - Date-Added = {2018-09-26 14:18:42 +0200}, - Date-Modified = {2018-09-26 14:18:42 +0200}, - Doi = {10.1016/j.comptc.2014.04.002}, - Issn = {2210271X}, - Journal = {Comput. Theor. Chem.}, - Language = {en}, - Month = jul, - Pages = {84-98}, - Shorttitle = {{{SORCI}} for Photochemical and Thermal Reaction Paths}, - Title = {{{SORCI}} for Photochemical and Thermal Reaction Paths: {{A}} Benchmark Study}, - Volume = {1040-1041}, - Year = {2014}, - Bdsk-Url-1 = {https://doi.org/10.1016/j.comptc.2014.04.002}} - -@article{Tuna_2015, - Author = {Tuna, Deniz and Lefrancois, Daniel and Wola\'nski, \L{}ukasz and Gozem, Samer and Schapiro, Igor and Andruni\'ow, Tadeusz and Dreuw, Andreas and Olivucci, Massimo}, - Date-Added = {2018-09-26 14:18:42 +0200}, - Date-Modified = {2018-09-26 14:18:42 +0200}, - Doi = {10.1021/acs.jctc.5b00022}, - Issn = {1549-9618, 1549-9626}, - Journal = {J. Chem. Theory Comput.}, - Language = {en}, - Month = dec, - Number = {12}, - Pages = {5758-5781}, - Title = {Assessment of {{Approximate Coupled}}-{{Cluster}} and {{Algebraic}}-{{Diagrammatic}}-{{Construction Methods}} for {{Ground}}- and {{Excited}}-{{State Reaction Paths}} and the {{Conical}}-{{Intersection Seam}} of a {{Retinal}}-{{Chromophore Model}}}, - Volume = {11}, - Year = {2015}, - Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00022}} - -@article{Gozem_2012, - Abstract = {The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.}, - Author = {Gozem, Samer and Huntress, Mark and Schapiro, Igor and Lindh, Roland and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo}, - Date-Added = {2018-09-26 14:14:58 +0200}, - Date-Modified = {2018-09-26 14:14:58 +0200}, - Doi = {10.1021/ct3003139}, - File = {/Users/loos/Zotero/storage/BBENY2RV/Gozem et al. - 2012 - Dynamic Electron Correlation Effects on the Ground.pdf}, - Issn = {1549-9618, 1549-9626}, - Journal = {J. Chem. Theory Comput.}, - Language = {en}, - Month = nov, - Number = {11}, - Pages = {4069-4080}, - Title = {Dynamic {{Electron Correlation Effects}} on the {{Ground State Potential Energy Surface}} of a {{Retinal Chromophore Model}}}, - Volume = {8}, - Year = {2012}, - Bdsk-Url-1 = {https://doi.org/10.1021/ct3003139}} - -@article{Gozem_2013, - Abstract = {This work investigates the performance of equation-ofmotion coupled-cluster (EOM-CC) methods for describing the changes in the potential energy surfaces of the penta-2,4-dieniminium cation, a reduced model of the retinal chromophore of visual pigments, due to dynamical electron correlation effects. The groundstate wave function of this model includes charge-transfer and diradical configurations whose weights vary along different displacements and are rapidly changing at the conical intersection between the ground and the first excited states, making the shape of the potential energy surface sensitive to a balanced description of nondynamical and dynamical correlation. Recently, variational (MRCISD) and perturbative (MRPT2) approaches for including dynamical correlation in CASSCF-based calculations were tested along three representative ground state paths. Here, we use the same three paths to compare the performance of single-reference EOM-CC methods against MRCISD and MRCISD+Q. We find that the spin-flip variant of EOM-CCSD with perturbative inclusion of triple excitations (dT or fT) produces potential energy profiles of the two lowest electronic states in quantitative agreement with MRCISD+Q (our highest-quality reference method). The nonparallelity errors and differences in vertical energy differences of the two surfaces along these scans are less than 1.4 kcal/mol (EOM-SF-CCSD(dT) versus MRCISD+Q). For comparison, the largest error of MRCISD versus MRCISD+Q is 1.7 kcal/mol. Our results show that the EOM-CC methods provide an alternative to multireference approaches and may be used to study photochemical systems like the one used in this work.}, - Author = {Gozem, Samer and Krylov, Anna I. and Olivucci, Massimo}, - Date-Added = {2018-09-26 14:14:58 +0200}, - Date-Modified = {2018-09-26 14:14:58 +0200}, - Doi = {10.1021/ct300759z}, - File = {/Users/loos/Zotero/storage/DG2HDM7R/Gozem et al. - 2013 - Conical Intersection and Potential Energy Surface .pdf}, - Issn = {1549-9618, 1549-9626}, - Journal = {J. Chem. Theory Comput.}, - Language = {en}, - Month = jan, - Number = {1}, - Pages = {284-292}, - Shorttitle = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}}, - Title = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}: {{Comparison}} of {{EOM}}-{{CC}} and {{Multireference Methods}}}, - Volume = {9}, - Year = {2013}, - Bdsk-Url-1 = {https://doi.org/10.1021/ct300759z}} - -@article{Gozem_2013a, - Author = {Gozem, Samer and Melaccio, Federico and Lindh, Roland and Krylov, Anna I. and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo}, - Date-Added = {2018-09-26 14:14:58 +0200}, - Date-Modified = {2018-09-26 14:14:58 +0200}, - Doi = {10.1021/ct400460h}, - File = {/Users/loos/Zotero/storage/PNMIDT7G/Gozem et al. - 2013 - Mapping the Excited State Potential Energy Surface.pdf}, - Issn = {1549-9618, 1549-9626}, - Journal = {J. Chem. Theory Comput.}, - Language = {en}, - Month = oct, - Number = {10}, - Pages = {4495-4506}, - Title = {Mapping the {{Excited State Potential Energy Surface}} of a {{Retinal Chromophore Model}} with {{Multireference}} and {{Equation}}-of-{{Motion Coupled}}-{{Cluster Methods}}}, - Volume = {9}, - Year = {2013}, - Bdsk-Url-1 = {https://doi.org/10.1021/ct400460h}} - -@article{Gozem_2014, - Abstract = {We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop lying on the branching plane associated with a conical intersection (CI) of a reduced retinal model, the penta-2,4-dieniminium cation (PSB3). Whereas the performance of the equation-of-motion coupled-cluster, density functional theory, and multireference methods had been tested along the excited- and ground-state paths of PSB3 in our earlier work, the ability of these methods to correctly describe the potential energy surface shape along a CI branching plane has not yet been investigated. This is the focus of the present contribution. We find, in agreement with earlier studies by others, that standard time-dependent DFT (TDDFT) does not yield the correct two-dimensional (i.e., conical) crossing along the branching plane but rather a one-dimensional (i.e., linear) crossing along the same plane. The same type of behavior is found for SS-CASPT2(IPEA=0), SS-CASPT2(IPEA=0.25), spin-projected SF-TDDFT, EOM-SF-CCSD, and, finally, for the reference MRCISD+Q method. In contrast, we found that MRCISD, CASSCF, MS-CASPT2(IPEA=0), MS-CASPT2(IPEA=0.25), XMCQDPT2, QD-NEVPT2, non-spin-projected SF-TDDFT, and SI-SA-REKS yield the expected conical crossing. To assess the effect of the different crossing topologies (i.e., linear or conical) on the PSB3 photoisomerization efficiency, we discuss the results of 100 semiclassical trajectories computed by CASSCF and SS-CASPT2(IPEA=0.25) for a PSB3 derivative. We show that for the same initial conditions, the two methods yield similar dynamics leading to isomerization quantum yields that differ by only a few percent.}, - Author = {Gozem, Samer and Melaccio, Federico and Valentini, Alessio and Filatov, Michael and {Huix-Rotllant}, Miquel and Ferr\'e, Nicolas and Frutos, Luis Manuel and Angeli, Celestino and Krylov, Anna I. and Granovsky, Alexander A. and Lindh, Roland and Olivucci, Massimo}, - Date-Added = {2018-09-26 14:14:58 +0200}, - Date-Modified = {2018-09-26 14:14:58 +0200}, - Doi = {10.1021/ct500154k}, - File = {/Users/loos/Zotero/storage/VABYG9ND/Gozem et al. - 2014 - Shape of Multireference, Equation-of-Motion Couple.pdf}, - Issn = {1549-9618, 1549-9626}, - Journal = {J. Chem. Theory Comput.}, - Language = {en}, - Month = aug, - Number = {8}, - Pages = {3074-3084}, - Title = {Shape of {{Multireference}}, {{Equation}}-of-{{Motion Coupled}}-{{Cluster}}, and {{Density Functional Theory Potential Energy Surfaces}} at a {{Conical Intersection}}}, - Volume = {10}, - Year = {2014}, - Bdsk-Url-1 = {https://doi.org/10.1021/ct500154k}} - -@article{Huix-Rotllant_2010, - Author = {{Huix-Rotllant}, Miquel and Natarajan, Bhaarathi and Ipatov, Andrei and Muhavini Wawire, C. and Deutsch, Thierry and Casida, Mark E.}, - Date-Added = {2018-09-26 14:14:58 +0200}, - Date-Modified = {2018-09-26 14:14:58 +0200}, - Doi = {10.1039/c0cp00273a}, - Issn = {1463-9076, 1463-9084}, - Journal = {Phys. Chem. Chem. Phys.}, - Language = {en}, - Number = {39}, - Pages = {12811}, - Title = {Assessment of Noncollinear Spin-Flip {{Tamm}}\textendash{{Dancoff}} Approximation Time-Dependent Density-Functional Theory for the Photochemical Ring-Opening of Oxirane}, - Volume = {12}, - Year = {2010}, - Bdsk-Url-1 = {https://doi.org/10.1039/c0cp00273a}} - -@article{Xu_2013, - Abstract = {We present a new approach to calculating potential energy surfaces for photochemical reactions by combining self-consistent-field calculations for single-reference ground and excited states with symmetrycorrected spin-flip Tamm-Dancoff approximation calculations for multireference electronic states. The method is illustrated by an application with the M05-2X exchange-correlation functional to cis-trans isomerization of the penta-2,4-dieniminium cation, which is a model (with three conjugated double bonds) of the protonated Schiff base of retinal. We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states.}, - Author = {Xu, Xuefei and Gozem, Samer and Olivucci, Massimo and Truhlar, Donald G.}, - Date-Added = {2018-09-26 14:14:58 +0200}, - Date-Modified = {2018-09-26 14:14:58 +0200}, - Doi = {10.1021/jz301935x}, - File = {/Users/loos/Zotero/storage/W3NS8BIA/Xu et al. - 2013 - Combined Self-Consistent-Field and Spin-Flip Tamm--.pdf}, - Issn = {1948-7185}, - Journal = {J. Phys. Chem. Lett.}, - Language = {en}, - Month = jan, - Number = {2}, - Pages = {253-258}, - Title = {Combined {{Self}}-{{Consistent}}-{{Field}} and {{Spin}}-{{Flip Tamm}}\textendash{{Dancoff Density Functional Approach}} to {{Potential Energy Surfaces}} for {{Photochemistry}}}, - Volume = {4}, - Year = {2013}, - Bdsk-Url-1 = {https://doi.org/10.1021/jz301935x}} - -@article{Krylov_2001, - Author = {Krylov, Anna I.}, - Date-Added = {2018-09-26 13:33:48 +0200}, - Date-Modified = {2018-09-26 13:33:48 +0200}, - Doi = {10.1016/S0009-2614(01)01316-1}, - Issn = {00092614}, - Journal = {Chem. Phys. Lett.}, - Language = {en}, - Month = dec, - Number = {5-6}, - Pages = {522-530}, - Shorttitle = {Spin-Flip Configuration Interaction}, - Title = {Spin-Flip Configuration Interaction: An Electronic Structure Model That Is Both Variational and Size-Consistent}, - Volume = {350}, - Year = {2001}, - Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(01)01316-1}} - -@article{Minezawa_2009, - Author = {Minezawa, Noriyuki and Gordon, Mark S.}, - Date-Added = {2018-09-26 13:33:48 +0200}, - Date-Modified = {2018-09-26 13:33:48 +0200}, - Doi = {10.1021/jp908032x}, - Issn = {1089-5639, 1520-5215}, - Journal = {J. Phys. Chem. A}, - Language = {en}, - Month = nov, - Number = {46}, - Pages = {12749-12753}, - Shorttitle = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}}, - Title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}}, - Volume = {113}, - Year = {2009}, - Bdsk-Url-1 = {https://doi.org/10.1021/jp908032x}} - -@article{Minezawa_2009a, - Author = {Minezawa, Noriyuki and Gordon, Mark S.}, - Date-Added = {2018-09-26 13:33:48 +0200}, - Date-Modified = {2018-09-26 13:33:48 +0200}, - Doi = {10.1021/jp908032x}, - Issn = {1089-5639, 1520-5215}, - Journal = {J. Phys. Chem. A}, - Language = {en}, - Month = nov, - Number = {46}, - Pages = {12749-12753}, - Shorttitle = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}}, - Title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}}, - Volume = {113}, - Year = {2009}, - Bdsk-Url-1 = {https://doi.org/10.1021/jp908032x}} - -@article{Shao_2003, - Author = {Shao, Yihan and {Head-Gordon}, Martin and Krylov, Anna I.}, - Date-Added = {2018-09-26 13:33:48 +0200}, - Date-Modified = {2018-09-26 13:33:48 +0200}, - Doi = {10.1063/1.1545679}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = mar, - Number = {11}, - Pages = {4807-4818}, - Shorttitle = {The Spin\textendash{}Flip Approach within Time-Dependent Density Functional Theory}, - Title = {The Spin\textendash{}Flip Approach within Time-Dependent Density Functional Theory: {{Theory}} and Applications to Diradicals}, - Volume = {118}, - Year = {2003}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.1545679}} - -@article{Wang_2004, - Author = {Wang, Fan and Ziegler, Tom}, - Date-Added = {2018-09-26 13:33:48 +0200}, - Date-Modified = {2018-09-26 13:33:48 +0200}, - Doi = {10.1063/1.1821494}, - Issn = {00219606}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Number = {24}, - Pages = {12191}, - Title = {Time-Dependent Density Functional Theory Based on a Noncollinear Formulation of the Exchange-Correlation Potential}, - Volume = {121}, - Year = {2004}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.1821494}} - -@article{Wang_2006, - Author = {Wang, Fan and Ziegler, Tom}, - Date-Added = {2018-09-26 13:33:48 +0200}, - Date-Modified = {2018-09-26 13:33:48 +0200}, - Doi = {10.1002/qua.21050}, - Issn = {0020-7608, 1097-461X}, - Journal = {Int. J. Quantum Chem.}, - Language = {en}, - Number = {12}, - Pages = {2545-2550}, - Title = {Use of Noncollinear Exchange-Correlation Potentials in Multiplet Resolutions by Time-Dependent Density Functional Theory}, - Volume = {106}, - Year = {2006}, - Bdsk-Url-1 = {https://doi.org/10.1002/qua.21050}} - -@article{Helbig_2011, - Author = {Helbig, N. and Fuks, J.I. and Tokatly, I.V. and Appel, H. and Gross, E.K.U. and Rubio, A.}, - Date-Added = {2018-09-26 12:18:40 +0200}, - Date-Modified = {2018-09-26 12:18:46 +0200}, - Doi = {10.1016/j.chemphys.2011.06.010}, - Issn = {03010104}, - Journal = {Chem. Phys.}, - Language = {en}, - Month = nov, - Number = {1}, - Pages = {1-10}, - Shorttitle = {Time-Dependent Density-Functional and Reduced Density-Matrix Methods for Few Electrons}, - Title = {Time-Dependent Density-Functional and Reduced Density-Matrix Methods for Few Electrons: {{Exact}} versus Adiabatic Approximations}, - Volume = {391}, - Year = {2011}, - Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2011.06.010}} - -@article{Angeli_2010, - Author = {Angeli, Celestino}, - Date-Added = {2018-09-26 12:14:22 +0200}, - Date-Modified = {2018-11-29 13:42:25 +0100}, - 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{Catalan_2006, - Author = {Catal\'an, J. and {de Paz}, J. L. G.}, - Date-Added = {2018-09-26 12:14:22 +0200}, - Date-Modified = {2018-09-26 12:14:22 +0200}, - Doi = {10.1063/1.2158992}, - Issn = {0021-9606, 1089-7690}, - Journal = {J. Chem. Phys.}, - Language = {en}, - Month = jan, - Number = {3}, - Pages = {034306}, - Shorttitle = {On the Photophysics of All- {\emph{Trans}} Polyenes}, - Title = {On the Photophysics of All- {\emph{Trans}} Polyenes: {{Hexatriene}} versus Octatetraene}, - Volume = {124}, - Year = {2006}, - Bdsk-Url-1 = {https://doi.org/10.1063/1.2158992}} - -@article{Cave_1988b, - Author = {Cave, Robert J. and Davidson, Ernest R.}, - Date-Added = {2018-09-26 12:14:22 +0200}, - Date-Modified = {2018-09-26 12:14:22 +0200}, - Doi = {10.1021/j100314a009}, - Issn = {0022-3654, 1541-5740}, - Journal = {J. Phys. Chem.}, - Language = {en}, - Month = feb, - Number = {3}, - Pages = {614-620}, - Title = {Theoretical Investigation of Several Low-Lying States of Trans, Trans-1, 3,5-Hexatriene}, - Volume = {92}, - Year = {1988}, - Bdsk-Url-1 = {https://doi.org/10.1021/j100314a009}} - -@article{Lappe_2000, - Author = {Lappe, Jason and Cave, Robert J.}, - Date-Added = {2018-09-26 12:14:22 +0200}, - Date-Modified = {2018-09-26 12:14:22 +0200}, - Doi = {10.1021/jp992518z}, - Issn = {1089-5639, 1520-5215}, - Journal = {J. Phys. Chem. A}, - Language = {en}, - Month = mar, - Number = {11}, - Pages = {2294-2300}, - Title = {On the {{Vertical}} and {{Adiabatic Excitation Energies}} of the 2 {\textsuperscript{1}} {{A}} {\textsubscript{g}} {{State}} of {\emph{Trans}} -1,3-{{Butadiene}}}, - Volume = {104}, - Year = {2000}, - Bdsk-Url-1 = {https://doi.org/10.1021/jp992518z}} - -@article{Wanko_2005, - Author = {Wanko, M. and Hoffmann, M. and Strodel, P. and Koslowski, A. and Thiel, W. and Neese, F. and Frauenheim, T. and Elstner, M.}, - Date-Added = {2018-09-26 12:14:22 +0200}, - Date-Modified = {2018-09-26 12:14:22 +0200}, - Doi = {10.1021/jp0463060}, - Issn = {1520-6106, 1520-5207}, - Journal = {J. Phys. Chem. B}, - Language = {en}, - Month = mar, - Number = {8}, - Pages = {3606-3615}, - Shorttitle = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}}, - Title = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}: {{Computational Challenges}}}, - Volume = {109}, - Year = {2005}, - Bdsk-Url-1 = {https://doi.org/10.1021/jp0463060}} - -@article{Delgado_2010, - Author = {Delgado, Juan Luis and Bouit, Pierre-Antoine and Filippone, Salvatore and Herranz, Ma\'Angeles and Mart\'in, Nazario}, - Date-Added = {2018-09-26 11:31:14 +0200}, - Date-Modified = {2018-09-26 11:31:14 +0200}, - Doi = {10.1039/c003088k}, - Issn = {1359-7345, 1364-548X}, - Journal = {Chem. Comm.}, - Language = {en}, - Number = {27}, - Pages = {4853}, - Shorttitle = {Organic Photovoltaics}, - Title = {Organic Photovoltaics: A Chemical Approach}, - Volume = {46}, - Year = {2010}, - Bdsk-Url-1 = {https://doi.org/10.1039/c003088k}} - -@article{Palczewski_2006, - Author = {Palczewski, Krzysztof}, - Date-Added = {2018-09-26 11:31:14 +0200}, - Date-Modified = {2018-09-26 11:31:14 +0200}, - Doi = {10.1146/annurev.biochem.75.103004.142743}, - Issn = {0066-4154, 1545-4509}, - Journal = {Ann. Rev. 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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. 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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. 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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. 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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. 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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. 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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. 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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. 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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. 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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 $S=1∕2$ $XY$ model with four-site ring exchange}}, + Url = {http://link.aps.org/doi/10.1103/PhysRevE.72.026702}, + Volume = {72}, + Year = {2005}, + Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevE.72.026702}, + Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevE.72.026702}} + +@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. 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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. 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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. 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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. 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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}} + +@article{PurZhaKra-JCP-09, + Author = {W. Purwanto and S. Zhang and H. Krakauer}, + Journal = {J. Chem. Phys.}, + Pages = {094107}, + Volume = {130}, + Year = {2009}} + +@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. 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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. 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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. 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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–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-18, + 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 = {2019-04-07 14:02:34 +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}} diff --git a/Manuscript/Ex-srDFT.tex b/Manuscript/Ex-srDFT.tex index 0295480..9a8ba9a 100644 --- a/Manuscript/Ex-srDFT.tex +++ b/Manuscript/Ex-srDFT.tex @@ -1,12 +1,10 @@ \documentclass[aip,jcp,reprint,noshowkeys]{revtex4-1} \usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,mhchem,longtable} +\usepackage{natbib} +\bibliographystyle{achemso} +\AtBeginDocument{\nocite{achemso-control}} \usepackage{mathpazo,libertine} -\usepackage[normalem]{ulem} -\newcommand{\alert}[1]{\textcolor{red}{#1}} -\definecolor{darkgreen}{RGB}{0, 180, 0} -\newcommand{\beurk}[1]{\textcolor{darkgreen}{#1}} -\newcommand{\trash}[1]{\textcolor{red}{\sout{#1}}} \usepackage{hyperref} \hypersetup{ @@ -16,19 +14,122 @@ urlcolor=blue, citecolor=blue } -\newcommand{\cdash}{\multicolumn{1}{c}{---}} +\newcommand{\alert}[1]{\textcolor{red}{#1}} +\definecolor{darkgreen}{HTML}{009900} +\usepackage[normalem]{ulem} +\newcommand{\titou}[1]{\textcolor{black}{#1}} +\newcommand{\jt}[1]{\textcolor{purple}{#1}} +\newcommand{\manu}[1]{\textcolor{darkgreen}{#1}} +\newcommand{\toto}[1]{\textcolor{brown}{#1}} +\newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}} +\newcommand{\trashJT}[1]{\textcolor{purple}{\sout{#1}}} +\newcommand{\trashMG}[1]{\textcolor{darkgreen}{\sout{#1}}} +\newcommand{\trashAS}[1]{\textcolor{brown}{\sout{#1}}} +\newcommand{\MG}[1]{\manu{(\underline{\bf MG}: #1)}} +\newcommand{\JT}[1]{\juju{(\underline{\bf JT}: #1)}} +\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}} +\newcommand{\AS}[1]{\toto{(\underline{\bf TOTO}: #1)}} + +\usepackage{hyperref} +\hypersetup{ + colorlinks=true, + linkcolor=blue, + filecolor=blue, + urlcolor=blue, + citecolor=blue +} \newcommand{\mc}{\multicolumn} \newcommand{\fnm}{\footnotemark} \newcommand{\fnt}{\footnotetext} \newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}} -\newcommand{\mr}{\multirow} \newcommand{\SI}{\textcolor{blue}{supporting information}} +\newcommand{\QP}{\textsc{quantum package}} + +% second quantized operators +\newcommand{\ai}[1]{\hat{a}_{#1}} +\newcommand{\aic}[1]{\hat{a}^{\dagger}_{#1}} + +% units +\newcommand{\IneV}[1]{#1 eV} +\newcommand{\InAU}[1]{#1 a.u.} +\newcommand{\InAA}[1]{#1 \AA} +\newcommand{\kcal}{kcal/mol} + +% methods +\newcommand{\D}{\text{D}} +\newcommand{\T}{\text{T}} +\newcommand{\Q}{\text{Q}} +\newcommand{\X}{\text{X}} +\newcommand{\UEG}{\text{UEG}} +\newcommand{\HF}{\text{HF}} +\newcommand{\ROHF}{\text{ROHF}} +\newcommand{\LDA}{\text{LDA}} +\newcommand{\PBE}{\text{PBE}} +\newcommand{\FCI}{\text{FCI}} +\newcommand{\CBS}{\text{CBS}} +\newcommand{\exFCI}{\text{exFCI}} +\newcommand{\CCSDT}{\text{CCSD(T)}} +\newcommand{\lr}{\text{lr}} +\newcommand{\sr}{\text{sr}} + +\newcommand{\Ne}{N} +\newcommand{\NeUp}{\Ne^{\uparrow}} +\newcommand{\NeDw}{\Ne^{\downarrow}} +\newcommand{\Nb}{N_{\Bas}} +\newcommand{\Ng}{N_\text{grid}} +\newcommand{\nocca}{n_{\text{occ}^{\alpha}}} +\newcommand{\noccb}{n_{\text{occ}^{\beta}}} + +\newcommand{\n}[2]{n_{#1}^{#2}} +\newcommand{\Ec}{E_\text{c}} +\newcommand{\E}[2]{E_{#1}^{#2}} +\newcommand{\bE}[2]{\Bar{E}_{#1}^{#2}} +\newcommand{\bEc}[1]{\Bar{E}_\text{c,md}^{#1}} +\newcommand{\e}[2]{\varepsilon_{#1}^{#2}} +\newcommand{\be}[2]{\Bar{\varepsilon}_{#1}^{#2}} +\newcommand{\bec}[1]{\Bar{e}^{#1}} +\newcommand{\wf}[2]{\Psi_{#1}^{#2}} +\newcommand{\W}[2]{W_{#1}^{#2}} +\newcommand{\w}[2]{w_{#1}^{#2}} +\newcommand{\hn}[2]{\Hat{n}_{#1}^{#2}} +\newcommand{\rsmu}[2]{\mu_{#1}^{#2}} +\newcommand{\V}[2]{V_{#1}^{#2}} +\newcommand{\SO}[2]{\phi_{#1}(\br{#2})} + +\newcommand{\modY}{Y} +\newcommand{\modZ}{Z} + +% basis sets +\newcommand{\Bas}{\mathcal{B}} +\newcommand{\BasFC}{\mathcal{A}} +\newcommand{\FC}{\text{FC}} +\newcommand{\occ}{\text{occ}} +\newcommand{\virt}{\text{virt}} +\newcommand{\val}{\text{val}} +\newcommand{\Cor}{\mathcal{C}} + +% operators +\newcommand{\hT}{\Hat{T}} +\newcommand{\hWee}[1]{\Hat{W}_\text{ee}^{#1}} +\newcommand{\updw}{\uparrow\downarrow} +\newcommand{\f}[2]{f_{#1}^{#2}} +\newcommand{\Gam}[2]{\Gamma_{#1}^{#2}} + +% coordinates +\newcommand{\br}[1]{\mathbf{r}_{#1}} +\newcommand{\dbr}[1]{d\br{#1}} + +\newcommand{\ra}{\rightarrow} + +% frozen core +\newcommand{\WFC}[2]{\widetilde{W}_{#1}^{#2}} +\newcommand{\fFC}[2]{\widetilde{f}_{#1}^{#2}} +\newcommand{\rsmuFC}[2]{\widetilde{\mu}_{#1}^{#2}} +\newcommand{\nFC}[2]{\widetilde{n}_{#1}^{#2}} + -\newcommand{\br}{\mathbf{r}} - % energies \newcommand{\EHF}{E_\text{HF}} -\newcommand{\Ec}{E_\text{c}} \newcommand{\EPT}{E_\text{PT2}} \newcommand{\EFCI}{E_\text{FCI}} \newcommand{\EsCI}{E_\text{sCI}} @@ -39,19 +140,12 @@ \newcommand{\Eabs}{\Delta E_\text{abs}} \newcommand{\ex}[4]{$^{#1}#2_{#3}^{#4}$} -\newcommand{\ra}{\rightarrow} - -% units -\newcommand{\IneV}[1]{#1 eV} -\newcommand{\InAU}[1]{#1 a.u.} -\newcommand{\InAA}[1]{#1 \AA} \newcommand{\pis}{\pi^\star} \newcommand{\si}{\sigma} \newcommand{\sis}{\sigma^\star} - \newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France} \newcommand{\LCT}{Laboratoire de Chimie Th\'eorique, Universit\'e Pierre et Marie Curie, Sorbonne Universit\'e, CNRS, Paris, France} @@ -70,7 +164,7 @@ \affiliation{\LCPQ} \begin{abstract} -By combining extrapolated selected configuration interaction (sCI) calculations performed with the CIPSI algorithm with the recently proposed short-range density-functional functional correction for basis set incompleteness [\href{https://doi.org/10.1063/1.5052714}{Giner et al., J.~Chem.~Phys.~149, 194301 (2018)}], we show that one can obtain vertical and adiabatic excitation energies with chemical accuracy with a small basis set. +By combining extrapolated selected configuration interaction (sCI) calculations performed with the CIPSI algorithm with the recently proposed short-range density-functional functional correction for basis set incompleteness [\href{https://doi.org/10.1063/1.5052714}{Giner et al., \textit{J.~Chem.~Phys.}~\textbf{149}, 194301 (2018)}], we show that one can obtain vertical and adiabatic excitation energies with chemical accuracy with a small basis set. \end{abstract} \maketitle @@ -80,18 +174,54 @@ By combining extrapolated selected configuration interaction (sCI) calculations \label{sec:intro} %%%%%%%%%%%%%%%%%%%%%%%% One of the most fundamental problem of conventional electronic structure methods is their slow energy convergence with respect to the size of the one-electron basis set. -This problem was already noticed thirty years ago by Kutzelnigg \cite{Kutzelnigg_1985} who proposed to introduce explicitly the correlation between electrons via the introduction of the interelectronic distance $r_{12} = \abs{\br_1 - \br_2}$ as a basis function. \cite{Kutzelnigg_1991, Termath_1991, Klopper_1991a, Klopper_1991b, Noga_1994} -This yields a prominent improvement of the energy convergence from $O(L^{-3})$ to $O(L^{-7})$ (where $L$ is the maximum angular momentum of the one-electron basis). -This idea was later generalised to more accurate correlation factors $f_{12} \equiv f(r_{12})$. \cite{Persson_1996, Persson_1997, May_2004, Tenno_2004b, Tew_2005, May_2005} -The resulting F12 methods achieve chemical accuracy for small organic molecules with relatively small Gaussian basis sets. \cite{Tenno_2012a, Tenno_2012b, Hattig_2012, Kong_2012} -For example, as illustrated by Tew and coworkers, one can obtain, at the CCSD(T) level, quintuple-zeta quality correlation energies with a triple-zeta basis. \cite{Tew_2007b} -In the present study, we rely on the recently proposed short-range density-functional functional correction for basis set incompleteness. \cite{Giner_2018} +In the present study, we rely on the recently proposed short-range density-functional functional correction for basis set incompleteness. \cite{GinPraFerAssSavTou-JCP-18} + +%Contemporary quantum chemistry has developed in two directions --- wave function theory (WFT) \cite{Pop-RMP-99} and density-functional theory (DFT). \cite{Koh-RMP-99} +%Although both spring from the same Schr\"odinger equation, each of these philosophies has its own \textit{pros} and \textit{cons}. +% +%WFT is attractive as it exists a well-defined path for systematic improvement as well as powerful tools, such as perturbation theory, to guide the development of new WFT \textit{ans\"atze}. +%The coupled cluster (CC) family of methods is a typical example of the WFT philosophy and is well regarded as the gold standard of quantum chemistry for weakly correlated systems. +%By increasing the excitation degree of the CC expansion, one can systematically converge, for a given basis set, to the exact, full configuration interaction (FCI) limit, although the computational cost associated with such improvement is usually high. +%One of the most fundamental drawbacks of conventional WFT methods is the slow convergence of energies and properties with respect to the size of the one-electron basis set. +%This undesirable feature was put into light by Kutzelnigg more than thirty years ago. \cite{Kut-TCA-85} +%To palliate this, following Hylleraas' footsteps, \cite{Hyl-ZP-29} Kutzelnigg proposed to introduce explicitly the interelectronic distance $r_{12} = \abs{\br{1} - \br{2}}$ to properly describe the electronic wave function around the coalescence of two electrons. \cite{Kut-TCA-85, KutKlo-JCP-91, NogKut-JCP-94} +%The resulting F12 methods yield a prominent improvement of the energy convergence, and achieve chemical accuracy for small organic molecules with relatively small Gaussian basis sets. \cite{Ten-TCA-12, TenNog-WIREs-12, HatKloKohTew-CR-12, KonBisVal-CR-12, GruHirOhnTen-JCP-17, MaWer-WIREs-18} +%For example, at the CCSD(T) level, one can obtain quintuple-$\zeta$ quality correlation energies with a triple-$\zeta$ basis, \cite{TewKloNeiHat-PCCP-07} although computational overheads are introduced by the large auxiliary basis used to resolve three- and four-electron integrals. \cite{BarLoo-JCP-17} +%To reduce further the computational cost and/or ease the transferability of the F12 correction, approximated and/or universal schemes have recently emerged. \cite{TorVal-JCP-09, KonVal-JCP-10, KonVal-JCP-11, BooCleAlaTew-JCP-2012, IrmHumGru-arXiv-2019, IrmGru-arXiv-2019} +% +%Present-day DFT calculations are almost exclusively done within the so-called Kohn-Sham (KS) formalism, which corresponds to an exact dressed one-electron theory. \cite{KohSha-PR-65} +%The attractiveness of DFT originates from its very favorable accuracy/cost ratio as it often provides reasonably accurate energies and properties at a relatively low computational cost. +%Thanks to this, KS-DFT \cite{HohKoh-PR-64, KohSha-PR-65} has become the workhorse of electronic structure calculations for atoms, molecules and solids. \cite{ParYan-BOOK-89} +%Although there is no clear way on how to systematically improve density-functional approximations, \cite{Bec-JCP-14} climbing Perdew's ladder of DFT is potentially the most satisfactory way forward. \cite{PerSch-AIPCP-01, PerRuzTaoStaScuCso-JCP-05} +%In the context of the present work, one of the interesting feature of density-based methods is their much faster convergence with respect to the size of the basis set. \cite{FraMusLupTou-JCP-15} +% +%Progress toward unifying WFT and DFT are on-going. +%In particular, range-separated DFT (RS-DFT) (see Ref.~\citenum{TouColSav-PRA-04} and references therein) rigorously combines these two approaches via a decomposition of the electron-electron (e-e) interaction into a non-divergent long-range part and a (complementary) short-range part treated with WFT and DFT, respectively. +%As the WFT method is relieved from describing the short-range part of the correlation hole around the e-e coalescence points, the convergence with respect to the one-electron basis set is greatly improved. \cite{FraMusLupTou-JCP-15} +%Therefore, a number of approximate RS-DFT schemes have been developed within single-reference \cite{AngGerSavTou-PRA-05, GolWerSto-PCCP-05, TouGerJanSavAng-PRL-09,JanHenScu-JCP-09, TouZhuSavJanAng-JCP-11, MusReiAngTou-JCP-15} or multi-reference \cite{LeiStoWerSav-CPL-97, FroTouJen-JCP-07, FroCimJen-PRA-10, HedKneKieJenRei-JCP-15, HedTouJen-JCP-18, FerGinTou-JCP-18} WFT approaches. +%Very recently, a major step forward has been taken by some of the present authors thanks to the development of a density-based basis-set correction for WFT methods. \cite{GinPraFerAssSavTou-JCP-18} +%The present work proposes an extension of this new methodological development alongside the first numerical tests on molecular systems. + + %%%%%%%%%%%%%%%%%%%%%%%% \section{Computational details} \label{sec:compdetails} %%%%%%%%%%%%%%%%%%%%%%%% +The present basis-set correction relies on the RS-DFT formalism to capture the missing part of the short-range correlation effects, a consequence of the incompleteness of the one-electron basis set. +The present methodology is identical to the one described in Ref.~\onlinecite{LooPraSceTouGin-JPCL-19} where the main working equation are reported and discussed. +We refer the interested reader to Ref.~\onlinecite{GinPraFerAssSavTou-JCP-18} for a more formal derivation. + +exFCI stands for extrapolated FCI energies computed with the CIPSI algorithm. \cite{HurMalRan-JCP-73, GinSceCaf-CJC-13, GinSceCaf-JCP-15} +We refer the interested reader to Refs.~\citenum{HolUmrSha-JCP-17, SceGarCafLoo-JCTC-18, LooSceBloGarCafJac-JCTC-18, SceBenJacCafLoo-JCP-18, LooBogSceCafJAc-JCTC-19} for more details. +The one-electron density and on-top density is computed from a very large CIPSI expansion containing several million determinants. +All the RS-DFT and exFCI calculations have been performed with {\QP}. \cite{QP2} +For the numerical quadratures, we employ the SG-2 grid. \cite{DasHer-JCC-17} +The geometries have been extracted from Refs.~\citenum{LooSceBloGarCafJac-JCTC-18, LooBogSceCafJAc-JCTC-19} and have been obtained at the CC3/aug-cc-pVTZ level of theory. +They are also reported in the {\SI}. +Frozen-core calculations are systematically performed and defined as such: a \ce{He} core is frozen from \ce{Li} to \ce{Ne}, while a \ce{Ne} core is frozen from \ce{Na} to \ce{Ar}. +The FC density-based correction is used consistently with the FC approximation in WFT methods. %%%%%%%%%%%%%%%%%%%%%%%% @@ -353,29 +483,29 @@ In the present study, we rely on the recently proposed short-range density-funct \\ \hline Acetylene & $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{1}\Sigma_{u}^{-}$ & Val. & 7.10 & 0.10 & 0.00 - & 0.07 & - & 0.11 & - & 0.11 & + & 0.07 & 0.00 + & 0.11 & 0.00 + & 0.11 & 0.00 \\ & $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{1}\Delta_{u}$ & Val. & 7.44 & 0.07 & 0.00 - & 0.04 & - & 0.12 & - & 0.11 & + & 0.04 & + & 0.12 & + & 0.11 & \\ & $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Sigma_{u}^{+}$ & Val. & 5.56 & -0.06 & -0.03 - & 0.07 & - & 0.04 & - & 0.02 & + & 0.07 & 0.02 + & 0.04 & 0.00 + & 0.02 & 0.00 \\ & $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Delta_{u}$ & Val. & 6.40 & 0.06 & 0.00 - & & - & & - & & + & 0.1 & + & 0.14 & + & & \\ & $1\,^{1}\Sigma_{g}^{+} \ra 1\,^{3}\Sigma_{u}^{-}$ & Val. & 7.09 & 0.05 & -0.01 - & & - & & - & & + & & + & & + & & \\ \\ Ethylene & $1\,^{1}A_{1g} \ra 1\,^{1}B_{3u}$ & Ryd. & 7.43 & -0.12 & -0.04 @@ -457,20 +587,19 @@ In the present study, we rely on the recently proposed short-range density-funct %%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%% -\section*{Supporting Information} +\section*{Supporting Information Available} %%%%%%%%%%%%%%%%%%%%%%%% See {\SI} for geometries and additional information (including total energies). %%%%%%%%%%%%%%%%%%%%%%%% \begin{acknowledgements} -This work was performed using HPC resources from -i) GENCI-TGCC (Grant No. 2018-A0040801738), -ii) CALMIP (Toulouse) under allocations 2018-0510 and 2018-12158. +The authors would like to thank the \textit{Centre National de la Recherche Scientifique} (CNRS) for funding. +This work was performed using HPC resources from GENCI-TGCC (Grant No.~2018-A0040801738) and CALMIP (Toulouse) under allocation 2019-18005. \end{acknowledgements} %%%%%%%%%%%%%%%%%%%%%%%% -\bibliography{Ex-srDFT} +\bibliography{Ex-srDFT,Ex-srDFT-control} \end{document}