13114 lines
506 KiB
BibTeX
13114 lines
506 KiB
BibTeX
%% This BibTeX bibliography file was created using BibDesk.
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%% Created for Pierre-Francois Loos at 2020-02-08 14:52:20 +0100
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@incollection{Hattig_2005c,
|
||
Author = {Christof H{\"a}ttig},
|
||
Booktitle = {Response Theory and Molecular Properties (A Tribute to Jan Linderberg and Poul J{\o}rgensen)},
|
||
Date-Added = {2020-02-08 14:52:12 +0100},
|
||
Date-Modified = {2020-02-08 14:52:20 +0100},
|
||
Doi = {http://dx.doi.org/10.1016/S0065-3276(05)50003-0},
|
||
Editor = {H.J. \AA\ Jensen},
|
||
Issn = {0065-3276},
|
||
Pages = {37--60},
|
||
Publisher = {Academic Press},
|
||
Series = {Advances in Quantum Chemistry},
|
||
Title = {Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2)},
|
||
Url = {http://www.sciencedirect.com/science/article/pii/S0065327605500030},
|
||
Volume = {50},
|
||
Year = {2005},
|
||
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0065327605500030},
|
||
Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0065-3276(05)50003-0}}
|
||
|
||
@article{Psi4,
|
||
Author = {Parrish, Robert M. and Burns, Lori A. and Smith, Daniel G. A. and Simmonett, Andrew C. and DePrince, A. Eugene and Hohenstein, Edward G. and Bozkaya, U{\u g}ur and Sokolov, Alexander Yu. and Di Remigio, Roberto and Richard, Ryan M. and Gonthier, J{\'e}r{\^o}me F. and James, Andrew M. and McAlexander, Harley R. and Kumar, Ashutosh and Saitow, Masaaki and Wang, Xiao and Pritchard, Benjamin P. and Verma, Prakash and Schaefer, Henry F. and Patkowski, Konrad and King, Rollin A. and Valeev, Edward F. and Evangelista, Francesco A. and Turney, Justin M. and Crawford, T. Daniel and Sherrill, C. David},
|
||
Date-Added = {2020-02-08 14:50:26 +0100},
|
||
Date-Modified = {2020-02-08 14:50:26 +0100},
|
||
Doi = {10.1021/acs.jctc.7b00174},
|
||
Eprint = {https://doi.org/10.1021/acs.jctc.7b00174},
|
||
Journal = {J. Chem. Theory Comput.},
|
||
Note = {PMID: 28489372},
|
||
Number = {7},
|
||
Pages = {3185--3197},
|
||
Title = {Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability},
|
||
Url = {https://doi.org/10.1021/acs.jctc.7b00174},
|
||
Volume = {13},
|
||
Year = {2017},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00174}}
|
||
|
||
@article{Harding_2008,
|
||
Author = {M. E. Harding and J. Vazquez and B. Ruscic and A. K. Wilson and J. Gauss and J. F. Stanton},
|
||
Date-Added = {2020-01-26 20:25:15 +0100},
|
||
Date-Modified = {2020-02-05 21:00:11 +0100},
|
||
Doi = {10.1063/1.2835612},
|
||
Journal = {J. Chem. Phys.},
|
||
Pages = {114111},
|
||
Title = {High-Accuracy Extrapolated ab Initio Thermochemistry. III. Additional Improvements and Overview},
|
||
Volume = {128},
|
||
Year = {2008},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.2835612}}
|
||
|
||
@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. M. and de Mer{\'a}s, Alfredo S{\'a}nchez and Saue, Trond and Sauer, Stephan P. A. and Schimmelpfennig, Bernd and Sneskov, Kristian and Steindal, Arnfinn H. and Sylvester-Hvid, Kristian O. and Taylor, Peter R. and Teale, Andrew M. and Tellgren, Erik I. and Tew, David P. and Thorvaldsen, Andreas J. and Th{\o}gersen, Lea and Vahtras, Olav and Watson, Mark A. and Wilson, David J. D. and Ziolkowski, Marcin and {\AA}gren, Hans},
|
||
Date-Added = {2020-01-26 13:32:47 +0100},
|
||
Date-Modified = {2020-01-26 13:32:47 +0100},
|
||
Doi = {10.1002/wcms.1172},
|
||
Issn = {1759-0884},
|
||
Journal = {WIREs Comput. Mol. Sci.},
|
||
Number = {3},
|
||
Pages = {269--284},
|
||
Title = {The Dalton Quantum Chemistry Program System},
|
||
Url = {http://dx.doi.org/10.1002/wcms.1172},
|
||
Volume = {4},
|
||
Year = {2014},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1172}}
|
||
|
||
@article{Chr95,
|
||
Abstract = {An approximate coupled cluster singles and doubles model is presented, denoted CC2. The \{CC2\} total energy is of second-order M{\o}ller-Plesset perturbation theory (MP2) quality. The \{CC2\} linear response function is derived. Unlike MP2, excitation energies and transition moments can be obtained in CC2. A hierarchy of coupled cluster models, CCS, CC2, CCSD, CC3, \{CCSDT\} etc., is presented where \{CC2\} and \{CC3\} are approximate coupled cluster models defined by similar approximations. Higher levels give increased accuracy at increased computational effort. The scaling of CCS, CC2, CCSD, \{CC3\} and \{CCSDT\} is N4, N5, N6, \{N7\} and N8, respectively where N is th the number of orbitals. Calculations on Be, \{N2\} and \{C2H4\} are performed and results compared with those obtained in the second-order polarization propagator approach SOPPA. },
|
||
Author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen},
|
||
Date-Added = {2020-01-26 13:24:49 +0100},
|
||
Date-Modified = {2020-01-26 13:24:49 +0100},
|
||
Doi = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q},
|
||
Issn = {0009-2614},
|
||
Journal = {Chem. Phys. Lett.},
|
||
Pages = {409--418},
|
||
Title = {The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2},
|
||
Url = {http://www.sciencedirect.com/science/article/pii/000926149500841Q},
|
||
Volume = {243},
|
||
Year = {1995},
|
||
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149500841Q},
|
||
Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}}
|
||
|
||
@article{Duchemin_2019,
|
||
Author = {Ivan Duchemin and Xavier Blase},
|
||
Date-Added = {2020-01-26 11:16:20 +0100},
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||
Date-Modified = {2020-01-26 11:16:20 +0100},
|
||
Doi = {10.1063/1.5090605},
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||
Journal = {J. Chem. Phys.},
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||
Pages = {174120},
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||
Title = {Separable Resolution-of-the-Identity with All-Electron Gaussian Bases: Application to Cubic-scaling RPA},
|
||
Volume = {150},
|
||
Year = {2019},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.5090605}}
|
||
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||
@article{Furche_2005,
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||
Author = {Filipp Furche and Troy {Van Voorhis}},
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||
Date-Added = {2020-01-26 11:09:36 +0100},
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||
Date-Modified = {2020-02-05 20:54:14 +0100},
|
||
Doi = {10.1063/1.1884112},
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||
Journal = {J. Chem. Phys.},
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||
Pages = {164106},
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||
Title = {Fluctuation-Dissipation Theorem Density-Functional Theory},
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||
Volume = {122},
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||
Year = {2005},
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||
Bdsk-Url-1 = {https://doi.org/10.1063/1.1884112}}
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||
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||
@article{Toulouse_2009,
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||
Author = {Julien Toulouse and Iann C. Gerber and Georg Jansen and Andreas Savin and Janos G. Angyan},
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||
Date-Added = {2020-01-26 11:06:08 +0100},
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||
Date-Modified = {2020-01-26 11:06:08 +0100},
|
||
Doi = {10.1103/PhysRevLett.102.096404},
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||
Journal = {Phys. Rev. Lett.},
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||
Pages = {096404},
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||
Title = {Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation},
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||
Volume = {102},
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||
Year = {2009},
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||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.102.096404}}
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||
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||
@article{Toulouse_2010,
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Author = {Julien Toulouse and Wuming Zhu and Janos G. Angyan and Andreas Savin},
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||
Date-Added = {2020-01-26 11:00:55 +0100},
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Date-Modified = {2020-02-05 21:01:31 +0100},
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Doi = {10.1103/PhysRevA.82.032502},
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Journal = {Phys. Rev. A},
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||
Pages = {032502},
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Title = {Range-Separated Density-Functional Theory With the Random-Phase Approximation: Detailed Formalism and Illustrative Applications},
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Volume = {82},
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Year = {2010},
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||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.82.032502}}
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@article{Angyan_2011,
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Author = {J. G. Angyan and R.-F. Liu and J. Toulouse and G. Jansen},
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Date-Added = {2020-01-25 14:20:51 +0100},
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Date-Modified = {2020-01-25 14:23:02 +0100},
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Doi = {10.1021/ct200501r},
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||
Journal = {J. Chem. Theory Comput.},
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Pages = {3116--3130},
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||
Title = {Correlation Energy Expressions from the Adiabatic-Connection Fluctuation Dissipation Theorem Approach},
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Volume = {7},
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Year = {2011},
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Bdsk-Url-1 = {https://doi.org/10.1021/ct200501r}}
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@article{Ghosh_2018,
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Author = {Ghosh, Soumen and Verma, Pragya and Cramer, Christopher J. and Gagliardi, Laura and Truhlar, Donald G.},
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Date-Added = {2020-01-07 16:02:08 +0100},
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Date-Modified = {2020-01-07 22:18:36 +0100},
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Doi = {10.1021/acs.chemrev.8b00193},
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Journal = {Chem. Rev.},
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Number = {15},
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Pages = {7249--7292},
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Title = {Combining Wave Function Methods with Density Functional Theory for Excited States},
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Volume = {118},
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Year = {2018},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.8b00193}}
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@incollection{Grimme_2004a,
|
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Author = {Stefan Grimme},
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Booktitle = {Reviews in Computational Chemistry},
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Chapter = {3},
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Date-Added = {2020-01-07 15:58:53 +0100},
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Date-Modified = {2020-01-07 16:01:07 +0100},
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||
Editor = {Kenny B. Lipkowitz and Raima Larter and Thomas R. Cundari},
|
||
Pages = {153--218},
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Publisher = {{John Wiley \& Sons, Inc.}},
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Title = {Calculation of the Electronic Spectra of Large Molecules},
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Volume = {20},
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Year = {2004}}
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@article{Loos_2020a,
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Author = {P. F. Loos and A. Scemama and D. Jacquemin},
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Date-Added = {2020-01-07 15:56:15 +0100},
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Date-Modified = {2020-01-07 15:57:41 +0100},
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Journal = {J. Phys. Chem. Lett.},
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Pages = {submitted},
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Title = {The Quest for Highly-Accurate Excitation Energies: a Computational Perspective},
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Year = {2020}}
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@article{Gonzales_2012,
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Author = {Gonz{\'a}lez, Leticia and Escudero, D. and Serrano-Andr\`es, L.},
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Date-Added = {2020-01-07 15:55:40 +0100},
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Date-Modified = {2020-01-07 22:18:05 +0100},
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||
Doi = {10.1002/cphc.201100200},
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||
Journal = {ChemPhysChem},
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||
Pages = {28--51},
|
||
Title = {Progress and Challenges in the Calculation of Electronic Excited States},
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||
Volume = {13},
|
||
Year = {2012},
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||
Bdsk-Url-1 = {https://doi.org/10.1002/cphc.201100200}}
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@article{Holzer_2018,
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Author = {Christof Holzer and Xin Gui and Michael E. Harding and Georg Kresse and Trygve Helgaker and Wim Klopper},
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Date-Added = {2020-01-04 20:49:55 +0100},
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Date-Modified = {2020-02-05 20:58:26 +0100},
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Doi = {10.1063/1.5047030},
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Journal = {J. Chem. Phys.},
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Pages = {144106},
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Title = {Bethe--Salpeter Correlation Energies of Atoms and Molecules},
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Volume = {149},
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Year = {2018},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.5047030}}
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@article{Olsen_2014,
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Author = {T. Olsen and K. S. Thygesen},
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Date-Added = {2020-01-04 20:48:50 +0100},
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Date-Modified = {2020-02-05 20:58:06 +0100},
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Doi = {10.1063/1.4871875},
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Journal = {J. Chem. Phys.},
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Pages = {164116},
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Title = {Static Correlation Beyond the Random Phase Approximation: Dissociating H2 With the Bethe-Salpeter Equation and Time-Dependent GW},
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Volume = {140},
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Year = {2014},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.4871875}}
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@book{Schuck_Book,
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||
Author = {P. Ring and P. Schuck},
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Date-Added = {2020-01-04 20:15:01 +0100},
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Date-Modified = {2020-01-04 20:16:49 +0100},
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Publisher = {Springer},
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||
Title = {The Nuclear Many-Body Problem},
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Year = {2004}}
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@article{Fukuta_1964,
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Author = {N. Fukuta and F. Iwamoto and K. Sawada},
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Date-Added = {2020-01-04 20:13:22 +0100},
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Date-Modified = {2020-01-07 18:13:24 +0100},
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Doi = {10.1103/PhysRev.135.A932},
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Journal = {Phys. Rev.},
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Pages = {A932},
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Title = {Linearized Many-Body Problem},
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Volume = {135},
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Year = {1964},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.135.A932}}
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@article{Rowe_1968,
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Author = {D. J. Rowe},
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Doi = {10.1103/PhysRev.175.1283},
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Journal = {Phys. Rev.},
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Title = {Methods for Calculating Ground-State Correlations of Vibrational Nuclei},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.175.1283}}
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Author = {J. Li and N. D. Drummond and P. Schuck and V. Olevano},
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Title = {Comparing Many-Body Approaches Against the Helium Atom Exact Solution},
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Bdsk-Url-1 = {https://doi.org/10.21468/SciPostPhys.6.4.040}}
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Author = {J. Li and I. Duchemin and X. Blase and V. Olevano},
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Title = {Ground-State Correlation Energy of Beryllium Dimer by the Bethe-Salpeter Equation},
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Year = {2020}}
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Author = {E. E. Salpeter and H. A. Bethe},
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Year = {2013}}
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Author = {G. Strinati},
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Doi = {10.1103/PhysRevB.21.4656},
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Journal = {Phys. Rev. B},
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Author = {Loos, Pierre-Francois and Jacquemin, Denis},
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Date-Added = {2020-01-03 20:54:57 +0100},
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||
Date-Modified = {2020-01-07 22:19:19 +0100},
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Doi = {10.1002/cptc.201900070},
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Title = {Evaluating 0-0 Energies with Theoretical Tools: a Short Review},
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Volume = {3},
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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.},
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File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/2MNQC3DS/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.pdf:application/pdf;JChemPhys_131_054106.pdf:/home/scemama/Dropbox/Zotero/storage/AYB9I4U9/JChemPhys_131_054106.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/U56UGSZM/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.html:text/html},
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Journal = {J. Chem. Phys.},
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Month = aug,
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Number = {5},
|
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Pages = {054106},
|
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Shorttitle = {Fermion {Monte} {Carlo} without fixed nodes},
|
||
Title = {Fermion {Monte} {Carlo} without fixed nodes: {A} game of life, death, and annihilation in {Slater} determinant space},
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Url = {http://aip.scitation.org/doi/full/10.1063/1.3193710},
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Urldate = {2017-11-13},
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Volume = {131},
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Year = {2009},
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Bdsk-Url-1 = {http://aip.scitation.org/doi/full/10.1063/1.3193710},
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Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3193710}}
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Journal = {J. Chem. Phys.},
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Language = {en},
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Shorttitle = {Breaking the Carbon Dimer},
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Title = {Breaking the Carbon Dimer: {{The}} Challenges of Multiple Bond Dissociation with Full Configuration Interaction Quantum {{Monte Carlo}} Methods},
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Abstract = {This expression gives the difference between an excitation energy E1 - E0 and the corresponding Kohn\textendash{}Sham orbital energy difference $\epsilon$1 - $\epsilon$0 as a partial derivative of the exchange-correlation energy of an ensemble of states Exc,w[$\rho$]. Through Lieb maximisation, on input full-CI density functions, the exchange-correlation energy is evaluated accurately and the partial derivative is evaluated numerically using finite difference. The equality is studied numerically for different geometries of the H2 molecule and different ensemble weights. We explore the adiabatic connection for the ensemble exchange-correlation energy. The latter may prove useful when modelling the unknown weight dependence of the exchange-correlation energy.},
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Address = {Athens, Greece},
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Title = {Excitation Energies from Ensemble {{DFT}}},
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Title = {Accurate Ab Initio Potential Energy Curves and Spectroscopic Properties of the Four Lowest Singlet States of {{C2}}},
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Title = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions: {{The}} Case of the Singlet N$\rightarrow\pi{_\ast}$ ({{CO}}) Transition of the Acrolein},
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Volume = {126},
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Year = {2009},
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Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-009-0713-y}}
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@article{Caffarel_2010,
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Author = {Thomas Bouab\c{c}a and Beno\^{i}t Bra\"{\i}da and Michel Caffarel},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:51 +0100},
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||
Doi = {10.1063/1.3457364},
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Journal = {J. Chem. Phys.},
|
||
Number = {4},
|
||
Pages = {044111},
|
||
Title = {Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo},
|
||
Url = {https://doi.org/10.1063/1.3457364},
|
||
Volume = {133},
|
||
Year = {2010},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.3457364},
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||
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3457364}}
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@article{Caffarel_2014,
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Author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:51 +0100},
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Doi = {10.1021/ct5004252},
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Issn = {1549-9626},
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Journal = {J. Chem. Theory Comput.},
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Month = {Dec},
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Number = {12},
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||
Pages = {5286--5296},
|
||
Publisher = {American Chemical Society (ACS)},
|
||
Title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree--Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2Molecule},
|
||
Url = {http://dx.doi.org/10.1021/ct5004252},
|
||
Volume = {10},
|
||
Year = {2014},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct5004252}}
|
||
|
||
@article{Caffarel_2016,
|
||
Author = {Caffarel, Michel and Applencourt, Thomas and Giner, Emmanuel and Scemama, Anthony},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:51 +0100},
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Doi = {10.1063/1.4947093},
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||
Issn = {1089-7690},
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Journal = {J. Chem. Phys.},
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Month = {Apr},
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Number = {15},
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||
Pages = {151103},
|
||
Publisher = {AIP Publishing},
|
||
Title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule},
|
||
Url = {http://dx.doi.org/10.1063/1.4947093},
|
||
Volume = {144},
|
||
Year = {2016},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4947093}}
|
||
|
||
@inbook{Caffarel_2016b,
|
||
Author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
|
||
Booktitle = {Recent Progress in Quantum Monte Carlo},
|
||
Chapter = {2},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:51 +0100},
|
||
Doi = {10.1021/bk-2016-1234.ch002},
|
||
Pages = {15-46},
|
||
Title = {Using CIPSI Nodes in Diffusion Monte Carlo},
|
||
Url = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
|
||
Year = {2016},
|
||
Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
|
||
Bdsk-Url-2 = {http://dx.doi.org/10.1021/bk-2016-1234.ch002}}
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@article{Cai_2000c,
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Author = {Zheng-Li Cai and David J. Tozer and Jeffrey R. Reimers},
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||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:51 +0100},
|
||
Doi = {10.1063/1.1312826},
|
||
Journal = {J. Chem. Phys.},
|
||
Number = {17},
|
||
Pages = {7084--7096},
|
||
Title = {Time-Dependent Density-Functional Determination of Arbitrary Singlet and Triplet Excited-State Potential Energy Surfaces: Application to the Water Molecule},
|
||
Url = {https://doi.org/10.1063/1.1312826},
|
||
Volume = {113},
|
||
Year = {2000},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.1312826}}
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||
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@article{Caricato_2010,
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Author = {Caricato, M. and Trucks, G. W. and Frisch, M. J. and Wiberg, K. B.},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:51 +0100},
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||
Journal = {J. Chem. Theory Comput.},
|
||
Pages = {370--383},
|
||
Title = {Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment},
|
||
Volume = {6},
|
||
Year = 2010}
|
||
|
||
@article{Carrascal_2015,
|
||
Abstract = {This review explains the relationship between density functional theory and strongly correlated models using the simplest possible example, the two-site Hubbard model. The relationship to traditional quantum chemistry is included. Even in this elementary example, where the exact ground-state energy and site occupations can be found analytically, there is much to be explained in terms of the underlying logic and aims of density functional theory. Although the usual solution is analytic, the density functional is given only implicitly. We overcome this difficulty using the Levy\textendash{}Lieb construction to create a parametrization of the exact function with negligible errors. The symmetric case is most commonly studied, but we find a rich variation in behavior by including asymmetry, as strong correlation physics vies with charge-transfer effects. We explore the behavior of the gap and the many-body Green's function, demonstrating the `failure' of the Kohn\textendash{}Sham (KS) method to reproduce the fundamental gap. We perform benchmark calculations of the occupation and components of the KS potentials, the correlation kinetic energies, and the adiabatic connection. We test several approximate functionals (restricted and unrestricted Hartree\textendash{}Fock and Bethe ansatz local density approximation) to show their successes and limitations. We also discuss and illustrate the concept of the derivative discontinuity. Useful appendices include analytic expressions for density functional energy components, several limits of the exact functional (weak- and strong-coupling, symmetric and asymmetric), various adiabatic connection results, proofs of exact conditions for this model, and the origin of the Hubbard model from a minimal basis model for stretched H2.},
|
||
Author = {Carrascal, D J and Ferrer, J and Smith, J C and Burke, K},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:51 +0100},
|
||
Doi = {10.1088/0953-8984/27/39/393001},
|
||
File = {/Users/loos/Zotero/storage/LRMWNYEQ/Carrascal et al. - 2015 - The Hubbard dimer a density functional case study.pdf},
|
||
Issn = {0953-8984, 1361-648X},
|
||
Journal = {J. Phys. Condens. Matter},
|
||
Language = {en},
|
||
Month = oct,
|
||
Number = {39},
|
||
Pages = {393001},
|
||
Shorttitle = {The {{Hubbard}} Dimer},
|
||
Title = {The {{Hubbard}} Dimer: A Density Functional Case Study of a Many-Body Problem},
|
||
Volume = {27},
|
||
Year = {2015},
|
||
Bdsk-Url-1 = {https://doi.org/10.1088/0953-8984/27/39/393001}}
|
||
|
||
@article{Carrascal_2018,
|
||
Abstract = {The asymmetric Hubbard dimer is used to study the density-dependence of the exact frequencydependent kernel of linear-response time-dependent density functional theory. The exact form of the kernel is given, and the limitations of the adiabatic approximation utilizing the exact ground-state functional are shown. The oscillator strength sum rule is proven for lattice Hamiltonians, and relative oscillator strengths are defined appropriately. The method of Casida for extracting oscillator strengths from a frequencydependent kernel is demonstrated to yield the exact result with this kernel. An unambiguous way of labelling the nature of excitations is given. The fluctuation-dissipation theorem is proven for the groundstate exchange-correlation energy. The distinction between weak and strong correlation is shown to depend on the ratio of interaction to asymmetry. A simple interpolation between carefully defined weak-correlation and strong-correlation regimes yields a density-functional approximation for the kernel that gives accurate transition frequencies for both the single and double excitations, including charge-transfer excitations. Many exact results, limits, and expansions about those limits are given in the Appendices.},
|
||
Author = {Carrascal, Diego J. and Ferrer, Jaime and Maitra, Neepa and Burke, Kieron},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:51 +0100},
|
||
Doi = {10.1140/epjb/e2018-90114-9},
|
||
File = {/Users/loos/Zotero/storage/YFNPCZLK/Carrascal et al. - 2018 - Linear response time-dependent density functional .pdf},
|
||
Issn = {1434-6028, 1434-6036},
|
||
Journal = {Eur. Phys. J. B},
|
||
Language = {en},
|
||
Month = jul,
|
||
Number = {7},
|
||
Title = {Linear Response Time-Dependent Density Functional Theory of the {{Hubbard}} Dimer},
|
||
Volume = {91},
|
||
Year = {2018},
|
||
Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90114-9}}
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||
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||
@inbook{Casida,
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Author = {M. E. Casida},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:51 +0100},
|
||
Doi = {10.1142/9789812830586_0005},
|
||
Editor = {D. P. Chong},
|
||
Pages = {155--192},
|
||
Publisher = {World Scientific, Singapore},
|
||
Series = {Recent Advances in Density Functional Methods},
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||
Title = {Time-Dependent Density Functional Response Theory for Molecules},
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Year = {1995},
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Bdsk-Url-1 = {https://doi.org/10.1142/9789812830586_0005}}
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||
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@article{Casida_1998,
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||
Author = {Casida, Mark E. and Jamorski, Christine and Casida, Kim C. and Salahub, Dennis R.},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:51 +0100},
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Doi = {10.1063/1.475855},
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Issn = {0021-9606, 1089-7690},
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Journal = {J. Chem. Phys.},
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Language = {en},
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Month = mar,
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Number = {11},
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Pages = {4439-4449},
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Shorttitle = {Molecular Excitation Energies to High-Lying Bound States from Time-Dependent Density-Functional Response Theory},
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Title = {Molecular Excitation Energies to High-Lying Bound States from Time-Dependent Density-Functional Response Theory: {{Characterization}} and Correction of the Time-Dependent Local Density Approximation Ionization Threshold},
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Volume = {108},
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Year = {1998},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.475855}}
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@article{Casida_2000,
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||
Author = {Casida, Mark E. and Salahub, Dennis R.},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:51 +0100},
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Doi = {10.1063/1.1319649},
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Issn = {0021-9606, 1089-7690},
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Journal = {J. Chem. Phys.},
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Language = {en},
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Month = nov,
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Number = {20},
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Pages = {8918-8935},
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Shorttitle = {Asymptotic Correction Approach to Improving Approximate Exchange\textendash{}Correlation Potentials},
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Title = {Asymptotic Correction Approach to Improving Approximate Exchange\textendash{}Correlation Potentials: {{Time}}-Dependent Density-Functional Theory Calculations of Molecular Excitation Spectra},
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||
Volume = {113},
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Year = {2000},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.1319649}}
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@article{Casula_2006,
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Author = {Casula, Michele},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:51 +0100},
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Doi = {10.1103/physrevb.74.161102},
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Issn = {1550-235X},
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Journal = {Phys. Rev. B},
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Month = {Oct},
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Number = {16},
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Publisher = {American Physical Society (APS)},
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Title = {Beyond the locality approximation in the standard diffusion Monte Carlo method},
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||
Url = {http://dx.doi.org/10.1103/PhysRevB.74.161102},
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Volume = {74},
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Year = {2006},
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Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.74.161102},
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Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevb.74.161102}}
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@article{Casula_2009,
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Author = {Casula, Michele and Marchi, Mariapia and Azadi, Sam and Sorella, Sandro},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:51 +0100},
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Doi = {10.1016/j.cplett.2009.07.005},
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Issn = {0009-2614},
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Journal = {Chem. Phys. Lett.},
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Month = {Aug},
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Number = {4-6},
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Pages = {255--258},
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Publisher = {Elsevier BV},
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Title = {A consistent description of the iron dimer spectrum with a correlated single-determinant wave function},
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Url = {http://dx.doi.org/10.1016/j.cplett.2009.07.005},
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Volume = {477},
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Year = {2009},
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Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2009.07.005}}
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@article{Casula_2010,
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Author = {Casula, Michele and Moroni, Saverio and Sorella, Sandro and Filippi, Claudia},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:51 +0100},
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Doi = {10.1063/1.3380831},
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Issn = {1089-7690},
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Journal = {J. Chem. Phys.},
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Month = {Apr},
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Number = {15},
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Pages = {154113},
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Publisher = {AIP Publishing},
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Title = {Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited},
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Url = {http://dx.doi.org/10.1063/1.3380831},
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Volume = {132},
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Year = {2010},
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Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3380831}}
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@article{Catalan_2006,
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Author = {Catal\'an, J. and {de Paz}, J. L. G.},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:51 +0100},
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Doi = {10.1063/1.2158992},
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Issn = {0021-9606, 1089-7690},
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Journal = {J. Chem. Phys.},
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Language = {en},
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Month = jan,
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Number = {3},
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Pages = {034306},
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Shorttitle = {On the Photophysics of All- {\emph{Trans}} Polyenes},
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Title = {On the Photophysics of All- {\emph{Trans}} Polyenes: {{Hexatriene}} versus Octatetraene},
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Volume = {124},
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Year = {2006},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.2158992}}
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@article{Cave_1988b,
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Author = {Cave, Robert J. and Davidson, Ernest R.},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:51 +0100},
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Doi = {10.1021/j100314a009},
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Issn = {0022-3654, 1541-5740},
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Journal = {J. Phys. Chem.},
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Language = {en},
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Month = feb,
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Number = {3},
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Pages = {614-620},
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Title = {Theoretical Investigation of Several Low-Lying States of Trans, Trans-1, 3,5-Hexatriene},
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Volume = {92},
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Year = {1988},
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Bdsk-Url-1 = {https://doi.org/10.1021/j100314a009}}
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@article{Cave_2004,
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Author = {Cave, Robert J. and Zhang, Fan and Maitra, Neepa T. and Burke, Kieron},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:51 +0100},
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||
Doi = {10.1016/j.cplett.2004.03.051},
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||
File = {/Users/loos/Zotero/storage/6L9X6HT4/Cave et al. - 2004 - A dressed TDDFT treatment of the 21Ag states of bu.pdf},
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Issn = {00092614},
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Journal = {Chem. Phys. Lett.},
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Language = {en},
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Month = may,
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Number = {1-3},
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Pages = {39-42},
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Title = {A Dressed {{TDDFT}} Treatment of the {{21Ag}} States of Butadiene and Hexatriene},
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||
Volume = {389},
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||
Year = {2004},
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||
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2004.03.051}}
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||
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@article{Cave_2004a,
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||
Author = {Cave, Robert J. and Zhang, Fan and Maitra, Neepa T. and Burke, Kieron},
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||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:51 +0100},
|
||
Doi = {10.1016/j.cplett.2004.03.051},
|
||
File = {/Users/loos/Zotero/storage/6L9X6HT4/Cave et al. - 2004 - A dressed TDDFT treatment of the 21Ag states of bu.pdf},
|
||
Issn = {00092614},
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||
Journal = {Chem. Phys. Lett.},
|
||
Language = {en},
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||
Month = may,
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Number = {1-3},
|
||
Pages = {39-42},
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||
Title = {A Dressed {{TDDFT}} Treatment of the {{21Ag}} States of Butadiene and Hexatriene},
|
||
Volume = {389},
|
||
Year = {2004},
|
||
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2004.03.051}}
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@inbook{Ceperley_1979,
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Author = {D. M. Ceperley and M. H. Kalos},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:51 +0100},
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Editor = {K. Binder},
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||
Publisher = {Springer Verlag, Berlin},
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||
Title = {Monte Carlo Methods in Statistical Physics},
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Year = {1979}}
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@article{Ceperley_1980,
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Author = {D. M. Ceperley and B. J. Alder},
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Date-Modified = {2020-01-01 21:36:51 +0100},
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Journal = {Phys. Rev. Lett.},
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||
Keywords = {dft, qmech; jellium},
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||
Pages = {566--569},
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||
Title = {Ground State of the Electron Gas by a Stochastic Method},
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Volume = {45},
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Year = {1980}}
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@article{Ceperley_1991,
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Author = {D. M. Ceperley},
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Date-Modified = {2020-01-01 21:36:51 +0100},
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Journal = {J. Stat. Phys.},
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Pages = {1237},
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Title = {Fermion Nodes},
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Year = {1991}}
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@article{Chen_2016,
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||
Author = {Chen, Ji and Zen, Andrea and Brandenburg, Jan Gerit and Alf\`e, Dario and Michaelides, Angelos},
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||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:51 +0100},
|
||
Doi = {10.1103/PhysRevB.94.220102},
|
||
Issue = {22},
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||
Journal = {Phys. Rev. B},
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||
Month = {Dec},
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||
Numpages = {5},
|
||
Pages = {220102},
|
||
Publisher = {American Physical Society},
|
||
Title = {Evidence for stable square ice from quantum Monte Carlo},
|
||
Url = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102},
|
||
Volume = {94},
|
||
Year = {2016},
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||
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102},
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Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.94.220102}}
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@article{Chien_2018,
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||
Author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.},
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||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:51 +0100},
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||
Doi = {10.1021/acs.jpca.8b01554},
|
||
File = {/Users/loos/Zotero/storage/J96RZ7JP/Chien et al. - 2018 - Excited States of Methylene, Polyenes, and Ozone f.pdf},
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||
Issn = {1089-5639, 1520-5215},
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||
Journal = {J. Phys. Chem. A},
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||
Language = {en},
|
||
Month = mar,
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||
Number = {10},
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||
Pages = {2714--2722},
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||
Title = {Excited {{States}} of {{Methylene}}, {{Polyenes}}, and {{Ozone}} from {{Heat}}-{{Bath Configuration Interaction}}},
|
||
Volume = {122},
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||
Year = {2018},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.8b01554}}
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Title = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques: {An} improvement to the {CIPSI} algorithm},
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Title = {Photoelectron spectra of FeS− explained by a CASPT2 ab initio study},
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Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2007.01.073}}
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@article{Cohen_2007,
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Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
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File = {/Users/loos/Zotero/storage/LV8BEL9G/Cohen et al. - 2007 - Development of exchange-correlation functionals wi.pdf},
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Journal = {J. Chem. Phys.},
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Pages = {191109},
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Title = {Development of Exchange-Correlation Functionals with Minimal Many-Electron Self-Interaction Error},
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Volume = {126},
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Year = {2007},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.2741248}}
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@article{Cohen_2008,
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Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
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Doi = {10.1103/PhysRevB.77.115123},
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File = {/Users/loos/Zotero/storage/QYTAN7UQ/Cohen et al. - 2008 - Fractional charge perspective on the band gap in d.pdf},
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Title = {Fractional Charge Perspective on the Band Gap in Density-Functional Theory},
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Year = {2008},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.77.115123}}
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@article{Cohen_2008a,
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Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
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File = {/Users/loos/Zotero/storage/GG72PJT7/Cohen et al. - 2008 - Fractional spins and static correlation error in d.pdf},
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Issn = {0021-9606, 1089-7690},
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Journal = {J. Chem. Phys.},
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Language = {en},
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Number = {12},
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Pages = {121104},
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Title = {Fractional Spins and Static Correlation Error in Density Functional Theory},
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Volume = {129},
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Year = {2008},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.2987202}}
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@article{Cohen_2009,
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||
Abstract = {In this work the behavior of MP2 for fractional occupations is investigated. The consideration of fractional charge behavior gives a simple derivation of an expression for the chemical potential (or the derivative of energy with respect to the number of electrons) of MP2. A generalized optimized effective potential formalism (OEP) has been developed in which the OEP is a nonlocal potential, which can be applied to explicit functionals of the orbitals and eigenvalues and also facilitates the evaluation of the chemical potential. The MP2 derivative improves upon the corresponding Koopmans' theorem in Hartree-Fock theory for the ionization energy and also gives a good estimate of the electron affinity. In strongly correlated systems with degeneracies and fractional spins, MP2 diverges, and another corrected second-order perturbative method ameliorates this failure for the energy but still does not recapture the correct behavior for the energy derivatives that yield the gap. Overall we present a view of wave function based methods and their behavior for fractional charges and spins that offers insight into the application of these methods to challenging chemical problems.},
|
||
Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
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Doi = {10.1021/ct8005419},
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File = {/Users/loos/Zotero/storage/KE5WMCA8/Cohen et al. - 2009 - Second-Order Perturbation Theory with Fractional C.pdf},
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Issn = {1549-9618, 1549-9626},
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Journal = {J. Chem. Theory Comput.},
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Language = {en},
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Month = apr,
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Number = {4},
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Pages = {786-792},
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Title = {Second-{{Order Perturbation Theory}} with {{Fractional Charges}} and {{Fractional Spins}}},
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Year = {2009},
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Bdsk-Url-1 = {https://doi.org/10.1021/ct8005419}}
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@article{Cohen_2012,
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Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
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Doi = {10.1021/cr200107z},
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File = {/Users/loos/Zotero/storage/TKMU8F5B/Cohen et al. - 2012 - Challenges for Density Functional Theory.pdf},
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Issn = {0009-2665, 1520-6890},
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Journal = {Chem. Rev.},
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Language = {en},
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Month = jan,
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Number = {1},
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Pages = {289-320},
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Title = {Challenges for {{Density Functional Theory}}},
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Volume = {112},
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Year = {2012},
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Bdsk-Url-1 = {https://doi.org/10.1021/cr200107z}}
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@article{Cohen_2016,
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Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Doi = {10.1103/PhysRevA.93.042511},
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File = {/Users/loos/Zotero/storage/T3UVHSB9/Cohen and Mori-S{\'a}nchez - 2016 - Landscape of an exact energy functional.pdf},
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Issn = {2469-9926, 2469-9934},
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Journal = {Phys. Rev. A},
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Title = {Landscape of an Exact Energy Functional},
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Volume = {93},
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Year = {2016},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.93.042511}}
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Pages = {3196--3205},
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Publisher = {American Chemical Society (ACS)},
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Title = {Iron--Sulfur Clusters as Biological Sensors: The Chemistry of Reactions with Molecular Oxygen and Nitric Oxide},
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Url = {http://dx.doi.org/10.1021/ar5002507},
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Author = {Daday, Csaba and Smart, Simon and Booth, George H. and Alavi, Ali and Filippi, Claudia},
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Number = {11},
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Pages = {4441-4451},
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Shorttitle = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}},
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Title = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}: {{Resolution}} of an {{Ancient Question}}},
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Volume = {8},
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Year = {2012},
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Bdsk-Url-1 = {https://doi.org/10.1021/ct300486d}}
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Pages = {16-26},
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Title = {A Systematic Theoretical Investigation of the Lowest Valence- and {{Rydberg}}-Excited Singlet States of Trans-Butadiene. {{The}} Character of the 1 1 {{B}} u ({{V}}) State Revisited},
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Title = {Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo},
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Journal = {Chem. Comm.},
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Pages = {4853},
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Shorttitle = {Organic Photovoltaics},
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Title = {Organic Photovoltaics: A Chemical Approach},
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Bdsk-Url-1 = {https://doi.org/10.1039/c003088k}}
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Bdsk-Url-1 = {https://doi.org/10.1038/nphys895}}
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Author = {Vikram V. Deshpande and Marc Bockrath and Leonid I. Glazman and Amir Yacoby},
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Author = {Deur, Killian and Mazouin, Laurent and Fromager, Emmanuel},
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Shorttitle = {Exact Ensemble Density Functional Theory for Excited States in a Model System},
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Title = {Exact Ensemble Density Functional Theory for Excited States in a Model System: {{Investigating}} the Weight Dependence of the Correlation Energy},
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Volume = {95},
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Year = {2017},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.95.035120}}
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@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 = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1140/epjb/e2018-90124-7},
|
||
File = {/Users/loos/Zotero/storage/2398CIXN/Deur et al. - 2018 - Exploring weight-dependent density-functional appr.pdf},
|
||
Journal = {Eur. Phys. J. B},
|
||
Keywords = {Physics - Chemical Physics,Condensed Matter - Strongly Correlated Electrons},
|
||
Language = {en},
|
||
Month = jul,
|
||
Number = {7},
|
||
Pages = {162},
|
||
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{Deur_2019,
|
||
Author = {K. Deur and E. Fromager},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.5084312},
|
||
Journal = {J. Chem. Phys.},
|
||
Pages = {094106},
|
||
Title = {Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation},
|
||
Volume = {150},
|
||
Year = {2019},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.5084312}}
|
||
|
||
@article{Diedrich_2005,
|
||
Author = {Diedrich, Christian and L{\"u}chow, Arne and Grimme, Stefan},
|
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.1846654},
|
||
Issn = {1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Month = {Jan},
|
||
Number = {2},
|
||
Pages = {021101},
|
||
Publisher = {AIP Publishing},
|
||
Title = {Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls},
|
||
Url = {http://dx.doi.org/10.1063/1.1846654},
|
||
Volume = {122},
|
||
Year = {2005},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1846654}}
|
||
|
||
@article{Dierksen_2004,
|
||
Author = {Dierksen, M. and Grimme, S.},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Journal = {J. Chem. Phys.},
|
||
Pages = {3544--3554},
|
||
Title = {A density functional calculation of the vibronic structure of electronic absorption spectra},
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||
Volume = 120,
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||
Year = 2004}
|
||
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||
@article{Dirac_1930,
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||
Author = {Dirac, P. A. M.},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Doi = {10.1017/S0305004100016108},
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||
Journal = {Proc. Cambridge Philos. Soc.},
|
||
Pages = {376},
|
||
Volume = 26,
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||
Year = 1930,
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||
Bdsk-Url-1 = {https://doi.org/10.1017/S0305004100016108}}
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||
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||
@article{Doblhoff_Dier_2016,
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||
Author = {Doblhoff-Dier, Katharina and Meyer, J{\"o}rg and Hoggan, Philip E. and Kroes, Geert-Jan and Wagner, Lucas K.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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||
Doi = {10.1021/acs.jctc.6b00160},
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||
Issn = {1549-9626},
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||
Journal = {J. Chem. Theory Comput.},
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||
Month = {Jun},
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Number = {6},
|
||
Pages = {2583--2597},
|
||
Publisher = {American Chemical Society (ACS)},
|
||
Title = {Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules},
|
||
Url = {http://dx.doi.org/10.1021/acs.jctc.6b00160},
|
||
Volume = {12},
|
||
Year = {2016},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00160}}
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||
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||
@article{Dolgov_2004,
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||
Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1002/qua.10745},
|
||
Issn = {1097-461X},
|
||
Journal = {Int. J. Quantum Chem.},
|
||
Keywords = {nitrosomethane, excited states, torsion potential, CASSCF, MR-AQCC},
|
||
Number = {6},
|
||
Pages = {589--597},
|
||
Publisher = {Wiley Subscription Services, Inc., A Wiley Company},
|
||
Title = {Ab Initio Description of the Structure and Dynamics of the Nitrosomethane Molecule in the First Excited Singlet and Triplet Electronic States},
|
||
Url = {http://dx.doi.org/10.1002/qua.10745},
|
||
Volume = {96},
|
||
Year = {2004},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10745}}
|
||
|
||
@article{Dolgov_2004b,
|
||
Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Godunov, Igor A.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1002/qua.10683},
|
||
Issn = {1097-461X},
|
||
Journal = {Int. J. Quantum Chem.},
|
||
Number = {3},
|
||
Pages = {193--201},
|
||
Title = {Structure of the Nitrosomethane Molecule (CH$_3$NO) in the Ground Electronic State: Testing of Ab Initio Methods for the Description of Potential Energy Surface},
|
||
Url = {http://dx.doi.org/10.1002/qua.10683},
|
||
Volume = {96},
|
||
Year = {2004},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10683}}
|
||
|
||
@article{Dolgov_2004c,
|
||
Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1002/qua.20186},
|
||
Issn = {1097-461X},
|
||
Journal = {Int. J. Quantum Chem.},
|
||
Keywords = {excited electronic states, CASSCF, MR-CI, MR-AQCC, VibSCF},
|
||
Number = {4},
|
||
Pages = {509--518},
|
||
Publisher = {John Wiley & Sons, Inc.},
|
||
Title = {Structure and Vibrations of the CF$_3$NO Molecule in the Ground and Lowest Excited Electronic States: A Test of Ab Initio Methods},
|
||
Url = {http://dx.doi.org/10.1002/qua.20186},
|
||
Volume = {100},
|
||
Year = {2004},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.20186}}
|
||
|
||
@article{Dreuw_2003,
|
||
Author = {Dreuw, Andreas and Weisman, Jennifer L. and {Head-Gordon}, Martin},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.1590951},
|
||
Issn = {0021-9606, 1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Language = {en},
|
||
Month = aug,
|
||
Number = {6},
|
||
Pages = {2943-2946},
|
||
Title = {Long-Range Charge-Transfer Excited States in Time-Dependent Density Functional Theory Require Non-Local Exchange},
|
||
Volume = {119},
|
||
Year = {2003},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.1590951}}
|
||
|
||
@article{Dreuw_2004,
|
||
Author = {Dreuw, Andreas and Head-Gordon, Martin},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1021/ja039556n},
|
||
File = {/Users/loos/Zotero/storage/TSG4VHAB/Dreuw and Head-Gordon - 2004 - Failure of Time-Dependent Density Functional Theor.pdf},
|
||
Issn = {0002-7863, 1520-5126},
|
||
Journal = {J. Am. Chem. Soc.},
|
||
Language = {en},
|
||
Month = mar,
|
||
Number = {12},
|
||
Pages = {4007-4016},
|
||
Shorttitle = {Failure of {{Time}}-{{Dependent Density Functional Theory}} for {{Long}}-{{Range Charge}}-{{Transfer Excited States}}},
|
||
Title = {Failure of {{Time}}-{{Dependent Density Functional Theory}} for {{Long}}-{{Range Charge}}-{{Transfer Excited States}}: {{The Zincbacteriochlorin}}-{{Bacteriochlorin}} and {{Bacteriochlorophyll}}-{{Spheroidene Complexes}}},
|
||
Volume = {126},
|
||
Year = {2004},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/ja039556n}}
|
||
|
||
@article{Drowart_1967,
|
||
Author = {J. Drowart and A. Pattoret and S. Smoes},
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||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Journal = {Proc. Br. Ceram. Soc.},
|
||
Pages = {67−88},
|
||
Title = {Mass Spectrometric Studies of the Vaporization of Refractory Compounds},
|
||
Volume = {8},
|
||
Year = {1967}}
|
||
|
||
@article{Dubeck__2016,
|
||
Author = {Dubeck{\'y}, Mat{\'u}{\v s} and Mit\'a\v{s}, Lubos and Jure{\v c}ka, Petr},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1021/acs.chemrev.5b00577},
|
||
Issn = {1520-6890},
|
||
Journal = {Chem. Rev.},
|
||
Month = {May},
|
||
Number = {9},
|
||
Pages = {5188--5215},
|
||
Publisher = {American Chemical Society (ACS)},
|
||
Title = {Noncovalent Interactions by Quantum Monte Carlo},
|
||
Url = {http://dx.doi.org/10.1021/acs.chemrev.5b00577},
|
||
Volume = {116},
|
||
Year = {2016},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.chemrev.5b00577}}
|
||
|
||
@article{Dubecky_2010,
|
||
Author = {Dubeck{\'y}, M. and Derian, R. and Mitas, L. and {\v S}tich, I.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.3506028},
|
||
File = {/Users/loos/Zotero/storage/CRWWWYSF/Dubeck{\'y} et al. - 2010 - Ground and excited electronic states of azobenzene.pdf},
|
||
Issn = {0021-9606, 1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Language = {en},
|
||
Month = dec,
|
||
Number = {24},
|
||
Pages = {244301},
|
||
Shorttitle = {Ground and Excited Electronic States of Azobenzene},
|
||
Title = {Ground and Excited Electronic States of Azobenzene: {{A}} Quantum {{Monte Carlo}} Study},
|
||
Volume = {133},
|
||
Year = {2010},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.3506028}}
|
||
|
||
@article{Dumont_2008b,
|
||
Author = {Dumont, Elise and Loos, Pierre-Fran{\c c}ois and Laurent, Ad\`ele D. and Assfeld, Xavier},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1021/ct800161m},
|
||
File = {/Users/loos/Zotero/storage/AU5GAG48/13.pdf},
|
||
Issn = {1549-9618, 1549-9626},
|
||
Journal = {J. Chem. Theory Comput.},
|
||
Language = {en},
|
||
Month = aug,
|
||
Number = {8},
|
||
Pages = {1171-1173},
|
||
Title = {Huge {{Disulfide}}-{{Linkage}}'{{S Electron Capture Variation Induced}} by $\alpha$-{{Helix Orientation}}},
|
||
Volume = {4},
|
||
Year = {2008},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/ct800161m}}
|
||
|
||
@article{Dumont_2009,
|
||
Author = {Dumont, \'Elise and Laurent, Ad\`ele D. and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1021/ct900093h},
|
||
File = {/Users/loos/Zotero/storage/DXBEWEYC/15.pdf},
|
||
Issn = {1549-9618, 1549-9626},
|
||
Journal = {J. Chem. Theory Comput.},
|
||
Language = {en},
|
||
Month = jun,
|
||
Number = {6},
|
||
Pages = {1700-1708},
|
||
Title = {Analyzing the {{Selectivity}} and {{Successiveness}} of a {{Two}}-{{Electron Capture}} on a {{Multiply Disulfide}}-{{Linked Protein}}},
|
||
Volume = {5},
|
||
Year = {2009},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/ct900093h}}
|
||
|
||
@article{Dumont_2010,
|
||
Author = {Dumont, \~Alise and Loos, Pierre-Fran\~A\textsection{}ois and Laurent, Ad\~A\textasciidieresis{}le D. and Assfeld, Xavier},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1002/qua.22072},
|
||
File = {/Users/loos/Zotero/storage/4VG63LZM/20.pdf},
|
||
Issn = {00207608, 1097461X},
|
||
Journal = {Int. J. Quantum Chem.},
|
||
Language = {en},
|
||
Month = mar,
|
||
Number = {3},
|
||
Pages = {513-523},
|
||
Title = {Electronic Effects and Ring Strain Influences on the Electron Uptake by Selenium-Containing Bonds},
|
||
Volume = {110},
|
||
Year = {2010},
|
||
Bdsk-Url-1 = {https://doi.org/10.1002/qua.22072}}
|
||
|
||
@article{Dupuy_2015,
|
||
Author = {Dupuy, Nicolas and Bouaouli, Samira and Mauri, Francesco and Sorella, Sandro and Casula, Michele},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.4922048},
|
||
File = {/Users/loos/Zotero/storage/EQRHVUV2/Dupuy et al. - 2015 - Vertical and adiabatic excitations in anthracene f.pdf},
|
||
Issn = {0021-9606, 1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Language = {en},
|
||
Month = jun,
|
||
Number = {21},
|
||
Pages = {214109},
|
||
Shorttitle = {Vertical and Adiabatic Excitations in Anthracene from Quantum {{Monte Carlo}}},
|
||
Title = {Vertical and Adiabatic Excitations in Anthracene from Quantum {{Monte Carlo}}: {{Constrained}} Energy Minimization for Structural and Electronic Excited-State Properties in the {{JAGP}} Ansatz},
|
||
Volume = {142},
|
||
Year = {2015},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.4922048}}
|
||
|
||
@article{Durig_1984,
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||
Author = {Durig, J.R. and Whang, C.M. and Attia, G.M. and Li, Y.S.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
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||
Doi = {10.1016/0022-2852(84)90182-6},
|
||
Issn = {00222852},
|
||
Journal = {J. Mol. Spectrosc.},
|
||
Language = {en},
|
||
Month = dec,
|
||
Number = {2},
|
||
Pages = {240-248},
|
||
Title = {Microwave Spectra, Structure, and Barrier to Internal Rotation of {{CH3SnH2D}}, {{CH3SnHD2}} and {{CH3SnD3}}},
|
||
Volume = {108},
|
||
Year = {1984},
|
||
Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(84)90182-6}}
|
||
|
||
@article{Dykstra_1977,
|
||
Author = {Dykstra, Clifford E. and Lucchese, Robert R. and Schaefer, Henry F.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.435214},
|
||
Issn = {00219606},
|
||
Journal = {J. Chem. Phys.},
|
||
Language = {en},
|
||
Number = {6},
|
||
Pages = {2422},
|
||
Title = {Electron Correlation Effects on the Excitation Energies of the Lowest Triplet States of Glyoxal},
|
||
Volume = {67},
|
||
Year = {1977},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.435214}}
|
||
|
||
@article{Dykstra_1977a,
|
||
Author = {Dykstra, Clifford E. and Lucchese, Robert R. and Schaefer, Henry F.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.435214},
|
||
Issn = {00219606},
|
||
Journal = {J. Chem. Phys.},
|
||
Language = {en},
|
||
Number = {6},
|
||
Pages = {2422},
|
||
Title = {Electron Correlation Effects on the Excitation Energies of the Lowest Triplet States of Glyoxal},
|
||
Volume = {67},
|
||
Year = {1977},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.435214}}
|
||
|
||
@article{Dzubak_2017,
|
||
Author = {Dzubak, Allison L. and Krogel, Jaron T. and Reboredo, Fernando A.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.4991414},
|
||
Issn = {1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Month = {Jul},
|
||
Number = {2},
|
||
Pages = {024102},
|
||
Publisher = {AIP Publishing},
|
||
Title = {Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo},
|
||
Url = {http://dx.doi.org/10.1063/1.4991414},
|
||
Volume = {147},
|
||
Year = {2017},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4991414}}
|
||
|
||
@article{Ehara_2011,
|
||
Author = {Ehara, Masahiro and Oyagi, Fumito and Abe, Yoko and Fukuda, Ryoichi and Nakatsuji, Hiroshi},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.3617233},
|
||
Issn = {0021-9606, 1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Language = {en},
|
||
Month = jul,
|
||
Number = {4},
|
||
Pages = {044316},
|
||
Title = {Excited-State Geometries and Vibrational Frequencies Studied Using the Analytical Energy Gradients of the Direct Symmetry-Adapted Cluster\textendash{}Configuration Interaction Method. {{I}}. {{HAX}}-Type Molecules},
|
||
Volume = {135},
|
||
Year = {2011},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.3617233}}
|
||
|
||
@article{Elliott_2011,
|
||
Author = {Elliott, Peter and Goldson, Sharma and Canahui, Chris and Maitra, Neepa T.},
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Abstract = {The energy and density of situations with strong non-dynamic correlation are formulated as weighted sums {\v Z}ensembles. of energies and densities of symmetry-adapted reference KS determinants. A computational scheme termed the spin-restricted ensemble-referenced Kohn\textendash{}Sham {\v Z}REKS. method is devised for these cases. An optimal set of orthonormal one-electron orbitals and their optimal occupation numbers are obtained from minimization of the ground state energy with respect to the density. The REKS method is applied to several model problems, rotation in C2 H 4, dissociation of H 2, and the singlet-triplet energy gaps in substituted trimethylene diradicals. q 1999 Elsevier Science B.V. All rights reserved.},
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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.},
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Title = {Ensemble {{DFT Approach}} to {{Excited States}} of {{Strongly Correlated Molecular Systems}}},
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@incollection{Filatov_2015d,
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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.},
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Address = {Cham},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Doi = {10.1007/128_2015_630},
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Editor = {Ferr\'e, Nicolas and Filatov, Michael and {Huix-Rotllant}, Miquel},
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File = {/Users/loos/Zotero/storage/7MGLS9WA/Filatov - 2015 - Ensemble DFT Approach to Excited States of Strongl.pdf},
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Isbn = {978-3-319-22080-2 978-3-319-22081-9},
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Language = {en},
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Pages = {97-124},
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Publisher = {{Springer International Publishing}},
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Title = {Ensemble {{DFT Approach}} to {{Excited States}} of {{Strongly Correlated Molecular Systems}}},
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Title = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method: Basic Principles and Application to Strongly Correlated Ground and Excited States of Molecules},
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File = {/Users/loos/Zotero/storage/MH52WCNZ/Franck and Fromager - 2014 - Generalised adiabatic connection in ensemble densi.pdf},
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Shorttitle = {Generalised Adiabatic Connection in Ensemble Density-Functional Theory for Excited States},
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Title = {Generalised Adiabatic Connection in Ensemble Density-Functional Theory for Excited States: Example of the {{H}} {\textsubscript{2}} Molecule},
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Volume = {112},
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Year = {2014},
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Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2013.858191}}
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@article{Fridh_1972,
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@article{Fukuto_2005,
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Author = {Fukuto, Jon M. and Switzer, Christopher H. and Miranda, Katrina M. and Wink, David A.},
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Journal = {Annu. Rev. Pharmacol. Toxicol.},
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Pages = {335-355},
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Shorttitle = {{{NITROXYL}} ({{HNO}})},
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Title = {{{NITROXYL}} ({{HNO}}): {{Chemistry}}, {{Biochemistry}}, and {{Pharmacology}}},
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Volume = {45},
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Year = {2005},
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Bdsk-Url-1 = {https://doi.org/10.1146/annurev.pharmtox.45.120403.095959}}
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@article{Fulscher_1992,
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Author = {Fulscher, Markus P. and Andersson, Kerstin and Roos, Bjoern O.},
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Journal = {J. Phys. Chem.},
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Language = {en},
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Month = nov,
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Number = {23},
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Pages = {9204-9212},
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Shorttitle = {Toward an Accurate Molecular Orbital Theory for Excited States},
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Title = {Toward an Accurate Molecular Orbital Theory for Excited States: The Azabenzenes},
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Volume = {96},
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Year = {1992},
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Bdsk-Url-1 = {https://doi.org/10.1021/j100202a026}}
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@article{Galvez_2002,
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Author = {G\'alvez, F. J. and Buend\i\'a, E. and Sarsa, A.},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Doi = {10.1063/1.1503776},
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Issn = {0021-9606, 1089-7690},
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Journal = {J. Chem. Phys.},
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Language = {en},
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Month = oct,
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Number = {13},
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||
Pages = {6071-6082},
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||
Title = {Excited States of Beryllium Atom from Explicitly Correlated Wave Functions},
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||
Volume = {117},
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||
Year = {2002},
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||
Bdsk-Url-1 = {https://doi.org/10.1063/1.1503776}}
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@article{Garniron_2017,
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Author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
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||
Doi = {10.1063/1.4992127},
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||
File = {/Users/loos/Zotero/storage/NHU2BWMZ/57.pdf},
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Issn = {0021-9606, 1089-7690},
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Journal = {J. Chem. Phys.},
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||
Language = {en},
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||
Month = jul,
|
||
Number = {3},
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||
Pages = {034101},
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||
Title = {Hybrid Stochastic-Deterministic Calculation of the Second-Order Perturbative Contribution of Multireference Perturbation Theory},
|
||
Volume = {147},
|
||
Year = {2017},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.4992127}}
|
||
|
||
@article{Garniron_2017a,
|
||
Author = {Garniron, Yann and Giner, Emmanuel and Malrieu, Jean-Paul and Scemama, Anthony},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
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||
Doi = {10.1063/1.4980034},
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||
Issn = {1089-7690},
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||
Journal = {J. Chem. Phys.},
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||
Month = {Apr},
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||
Number = {15},
|
||
Pages = {154107},
|
||
Publisher = {AIP Publishing},
|
||
Title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
|
||
Url = {http://dx.doi.org/10.1063/1.4980034},
|
||
Volume = {146},
|
||
Year = {2017},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4980034}}
|
||
|
||
@article{Garniron_2017b,
|
||
Author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.4992127},
|
||
Issn = {1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Month = {Jul},
|
||
Number = {3},
|
||
Pages = {034101},
|
||
Publisher = {AIP Publishing},
|
||
Title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
|
||
Url = {http://dx.doi.org/10.1063/1.4992127},
|
||
Volume = {147},
|
||
Year = {2017},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4992127}}
|
||
|
||
@article{Garniron_2018,
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||
Author = {Y. Garniron and A. Scemama and E. Giner and M. Caffarel and P. F. Loos},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Journal = {J. Chem. Phys.},
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||
Pages = {064103},
|
||
Title = {Selected Configuration Interaction Dressed by Perturbation},
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||
Volume = {149},
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||
Year = {2018}}
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||
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||
@article{Garziano_2016,
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||
Author = {Garziano, Luigi and Macr\`i, Vincenzo and Stassi, Roberto and Di Stefano, Omar and Nori, Franco and Savasta, Salvatore},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1103/PhysRevLett.117.043601},
|
||
File = {/Users/loos/Zotero/storage/L994UR4E/Garziano et al. - 2016 - One Photon Can Simultaneously Excite Two or More A.pdf},
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||
Issn = {0031-9007, 1079-7114},
|
||
Journal = {Phys. Rev. Lett.},
|
||
Language = {en},
|
||
Month = jul,
|
||
Number = {4},
|
||
Title = {One {{Photon Can Simultaneously Excite Two}} or {{More Atoms}}},
|
||
Volume = {117},
|
||
Year = {2016},
|
||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.117.043601}}
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||
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||
@article{Gatti_2007,
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Author = {Gatti, Matteo and Olevano, Valerio and Reining, Lucia and Tokatly, Ilya V.},
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||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Doi = {10.1103/PhysRevLett.99.057401},
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||
Issn = {0031-9007, 1079-7114},
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||
Journal = {Phys. Rev. Lett.},
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||
Language = {en},
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||
Month = aug,
|
||
Number = {5},
|
||
Shorttitle = {Transforming {{Nonlocality}} into a {{Frequency Dependence}}},
|
||
Title = {Transforming {{Nonlocality}} into a {{Frequency Dependence}}: {{A Shortcut}} to {{Spectroscopy}}},
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||
Volume = {99},
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||
Year = {2007},
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||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.99.057401}}
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||
@article{Giarrusso_2018,
|
||
Abstract = {Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analyzing its peculiar features and comparing it with the response potential averaged over the coupling constant for small atoms and for the hydrogen molecule. We also use a simple one-dimensional model of a stretched heteronuclear molecule to derive exact properties of the response potential in the strong-coupling limit. The simplicity of the model allows us to unveil relevant features also of the exact Kohn-Sham potential and its different components, namely the appearance of a second peak in the correlation kinetic potential on the side of the most electronegative atom.},
|
||
Author = {Giarrusso, Sara and Vuckovic, Stefan and {Gori-Giorgi}, Paola},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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||
Doi = {10.1021/acs.jctc.8b00386},
|
||
File = {/Users/loos/Zotero/storage/WIEX8B37/Giarrusso et al. - 2018 - Response Potential in the Strong-Interaction Limit.pdf},
|
||
Issn = {1549-9618, 1549-9626},
|
||
Journal = {J. Chem. Theory Comput.},
|
||
Language = {en},
|
||
Month = aug,
|
||
Number = {8},
|
||
Pages = {4151-4167},
|
||
Shorttitle = {Response {{Potential}} in the {{Strong}}-{{Interaction Limit}} of {{Density Functional Theory}}},
|
||
Title = {Response {{Potential}} in the {{Strong}}-{{Interaction Limit}} of {{Density Functional Theory}}: {{Analysis}} and {{Comparison}} with the {{Coupling}}-{{Constant Average}}},
|
||
Volume = {14},
|
||
Year = {2018},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00386}}
|
||
|
||
@article{Giarrusso_2018a,
|
||
Abstract = {The response part of the exchange-correlation potential of Kohn\textendash{}Sham density functional theory plays a very important role, for example for the calculation of accurate band gaps and excitation energies. Here we analyze this part of the potential in the limit of infinite interaction in density functional theory, showing that in the one-dimensional case it satisfies a very simple sum rule.},
|
||
Author = {Giarrusso, Sara and {Gori-Giorgi}, Paola and Giesbertz, Klaas J. H.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1140/epjb/e2018-90301-8},
|
||
File = {/Users/loos/Zotero/storage/6FTETEYK/Giarrusso et al. - 2018 - Sum-rules of the response potential in the strongl.pdf},
|
||
Issn = {1434-6028, 1434-6036},
|
||
Journal = {Eur. Phys. J. B},
|
||
Language = {en},
|
||
Month = aug,
|
||
Number = {8},
|
||
Title = {Sum-Rules of the Response Potential in the Strongly-Interacting Limit of {{DFT}}},
|
||
Volume = {91},
|
||
Year = {2018},
|
||
Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90301-8}}
|
||
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||
@article{Gidopoulos_2002,
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||
Author = {Gidopoulos, N. I. and Papaconstantinou, P. G. and Gross, E. K. U.},
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||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
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||
Doi = {10.1103/PhysRevLett.88.033003},
|
||
Journal = {Phys. Rev. Lett.},
|
||
Month = jan,
|
||
Number = {3},
|
||
Pages = {033003},
|
||
Title = {Spurious {{Interactions}}, and {{Their Correction}}, in the {{Ensemble}}-{{Kohn}}-{{Sham Scheme}} for {{Excited States}}},
|
||
Volume = {88},
|
||
Year = {2002},
|
||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.88.033003}}
|
||
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||
@article{Gill_2012,
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||
Author = {Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois},
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||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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||
Doi = {10.1007/s00214-011-1069-7},
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||
File = {/Users/loos/Zotero/storage/A85Y7E9B/32.pdf},
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||
Issn = {1432-881X, 1432-2234},
|
||
Journal = {Theor. Chem. Acc.},
|
||
Language = {en},
|
||
Month = jan,
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||
Number = {1},
|
||
Pages = {1069},
|
||
Title = {Uniform Electron Gases},
|
||
Volume = {131},
|
||
Year = {2012},
|
||
Bdsk-Url-1 = {https://doi.org/10.1007/s00214-011-1069-7}}
|
||
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||
@article{Giner_2013,
|
||
Author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1139/cjc-2013-0017},
|
||
Issn = {1480-3291},
|
||
Journal = {Can. J. Chem.},
|
||
Month = {Sep},
|
||
Number = {9},
|
||
Pages = {879--885},
|
||
Publisher = {Canadian Science Publishing},
|
||
Title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
|
||
Url = {http://dx.doi.org/10.1139/cjc-2013-0017},
|
||
Volume = {91},
|
||
Year = {2013},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1139/cjc-2013-0017}}
|
||
|
||
@article{Giner_2015,
|
||
Author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.4905528},
|
||
Issn = {1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Month = {Jan},
|
||
Number = {4},
|
||
Pages = {044115},
|
||
Publisher = {AIP Publishing},
|
||
Title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions},
|
||
Url = {http://dx.doi.org/10.1063/1.4905528},
|
||
Volume = {142},
|
||
Year = {2015},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4905528}}
|
||
|
||
@article{Giner_2016,
|
||
Author = {Giner, E. and David, G. and Scemama, A. and Malrieu, J. P.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.4940781},
|
||
Issn = {1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Month = {Feb},
|
||
Number = {6},
|
||
Pages = {064101},
|
||
Publisher = {AIP Publishing},
|
||
Title = {A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism},
|
||
Url = {http://dx.doi.org/10.1063/1.4940781},
|
||
Volume = {144},
|
||
Year = {2016},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4940781}}
|
||
|
||
@article{Giner_2017a,
|
||
Author = {Giner, Emmanuel and Angeli, Celestino and Garniron, Yann and Scemama, Anthony and Malrieu, Jean-Paul},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.4984616},
|
||
Issn = {1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Month = {Jun},
|
||
Number = {22},
|
||
Pages = {224108},
|
||
Publisher = {AIP Publishing},
|
||
Title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves},
|
||
Url = {http://dx.doi.org/10.1063/1.4984616},
|
||
Volume = {146},
|
||
Year = {2017},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4984616}}
|
||
|
||
@article{Giner_2017b,
|
||
Author = {Giner, E. and Angeli, C. and Scemama, A. and Malrieu, J.-P.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1016/j.comptc.2017.03.001},
|
||
Issn = {2210-271X},
|
||
Journal = {Comput. Theor. Chem.},
|
||
Month = {Sep},
|
||
Pages = {134--140},
|
||
Publisher = {Elsevier BV},
|
||
Title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects},
|
||
Url = {http://dx.doi.org/10.1016/j.comptc.2017.03.001},
|
||
Volume = {1116},
|
||
Year = {2017},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}}
|
||
|
||
@article{Gordon_1979,
|
||
Author = {Robert D. Gordon and Paula Luck},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {http://dx.doi.org/10.1016/0009-2614(79)80276-6},
|
||
Issn = {0009-2614},
|
||
Journal = {Chem. Phys. Lett.},
|
||
Number = {3},
|
||
Pages = {480--483},
|
||
Title = {Conformational Changes Accompanying Electronic Excitation of CD$_3$NO},
|
||
Url = {http://www.sciencedirect.com/science/article/pii/0009261479802766},
|
||
Volume = {65},
|
||
Year = {1979},
|
||
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261479802766},
|
||
Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(79)80276-6}}
|
||
|
||
@article{Gori-Giorgi_2009,
|
||
Author = {{Gori-Giorgi}, Paola and Seidl, Michael and Vignale, G.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1103/PhysRevLett.103.166402},
|
||
File = {/Users/loos/Zotero/storage/N7UAPX2V/Gori-Giorgi et al. - 2009 - Density-Functional Theory for Strongly Interacting.pdf},
|
||
Issn = {0031-9007, 1079-7114},
|
||
Journal = {Phys. Rev. Lett.},
|
||
Language = {en},
|
||
Month = oct,
|
||
Number = {16},
|
||
Title = {Density-{{Functional Theory}} for {{Strongly Interacting Electrons}}},
|
||
Volume = {103},
|
||
Year = {2009},
|
||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.103.166402}}
|
||
|
||
@article{Gorling_2015,
|
||
Author = {G\"orling, Andreas},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1103/PhysRevB.91.245120},
|
||
File = {/Users/loos/Zotero/storage/DNV6TU95/G{\"o}rling - 2015 - Exchange-correlation potentials with proper discon.pdf},
|
||
Issn = {1098-0121, 1550-235X},
|
||
Journal = {Phys. Rev. B},
|
||
Language = {en},
|
||
Month = jun,
|
||
Number = {24},
|
||
Title = {Exchange-Correlation Potentials with Proper Discontinuities for Physically Meaningful {{Kohn}}-{{Sham}} Eigenvalues and Band Structures},
|
||
Volume = {91},
|
||
Year = {2015},
|
||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.91.245120}}
|
||
|
||
@article{Gould_2013,
|
||
Author = {Gould, Tim and Dobson, John F.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
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 = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
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},
|
||
Pages = {050502},
|
||
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 = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
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},
|
||
Pages = {243001},
|
||
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 = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
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{Gould_2019,
|
||
Author = {Gould, Tim and Pittalis, Stefano},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1103/PhysRevLett.123.016401},
|
||
Journal = {Phys. Rev. Lett.},
|
||
Pages = {016401},
|
||
Title = {Density-Driven Correlations in Many-Electron Ensembles: Theory and Application for Excited States},
|
||
Volume = {123},
|
||
Year = {2019},
|
||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.123.016401}}
|
||
|
||
@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 = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
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 = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
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 = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
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 = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
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{Grimme_2004,
|
||
Author = {Grimme, S. and Izgorodina, E. I.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Journal = {Chem. Phys.},
|
||
Pages = {223--230},
|
||
Title = {Calculation of 0--0 Excitation Energies of Organic Molecules by CIS(D) Quantum Chemical Methods},
|
||
Volume = 305,
|
||
Year = {2004}}
|
||
|
||
@article{Gross_1988a,
|
||
Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
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{Gross_1988b,
|
||
Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1103/PhysRevA.37.2809},
|
||
File = {/Users/loos/Zotero/storage/V9XVGNHV/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_1988c,
|
||
Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1103/PhysRevA.37.2805},
|
||
File = {/Users/loos/Zotero/storage/3T7YFYJX/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{Grossi_2017,
|
||
Abstract = {Exact pieces of information on the adiabatic connection integrand, W$\lambda$[$\rho$], which allows evaluation of the exchange-correlation energy of Kohn-Sham density functional theory, can be extracted from the leading terms in the strong coupling limit ($\lambda$ $\rightarrow$ $\infty$, where $\lambda$ is the strength of the electron-electron interaction). In this work, we first compare the theoretical prediction for the two leading terms in the strong coupling limit with data obtained via numerical implementation of the exact Levy functional in the simple case of two electrons confined in one dimension, confirming the asymptotic exactness of these two terms. We then carry out a first study on the incorporation of the Fermionic statistics at large coupling $\lambda$, both numerical and theoretical, confirming that spin effects enter at orders $\sim$e-$\surd\lambda$.},
|
||
Author = {Grossi, Juri and Kooi, Derk P. and Giesbertz, Klaas J. H. and Seidl, Michael and Cohen, Aron J. and {Mori-S\'anchez}, Paula and {Gori-Giorgi}, Paola},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1021/acs.jctc.7b00998},
|
||
File = {/Users/loos/Zotero/storage/N7476DG2/Grossi et al. - 2017 - Fermionic Statistics in the Strongly Correlated Li.pdf},
|
||
Issn = {1549-9618, 1549-9626},
|
||
Journal = {J. Chem. Theory Comput.},
|
||
Language = {en},
|
||
Month = dec,
|
||
Number = {12},
|
||
Pages = {6089-6100},
|
||
Title = {Fermionic {{Statistics}} in the {{Strongly Correlated Limit}} of {{Density Functional Theory}}},
|
||
Volume = {13},
|
||
Year = {2017},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00998}}
|
||
|
||
@article{Grossman_2001,
|
||
Author = {Grossman, Jeffrey C. and Rohlfing, Michael and Mitas, Lubos and Louie, Steven G. and Cohen, Marvin L.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1103/PhysRevLett.86.472},
|
||
File = {/Users/loos/Zotero/storage/FGCU52SP/Grossman et al. - 2001 - High Accuracy Many-Body Calculational Approaches f.pdf},
|
||
Issn = {0031-9007, 1079-7114},
|
||
Journal = {Phys. Rev. Lett.},
|
||
Language = {en},
|
||
Month = jan,
|
||
Number = {3},
|
||
Pages = {472-475},
|
||
Title = {High {{Accuracy Many}}-{{Body Calculational Approaches}} for {{Excitations}} in {{Molecules}}},
|
||
Volume = {86},
|
||
Year = {2001},
|
||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.86.472}}
|
||
|
||
@article{Grossman_2002,
|
||
Author = {Grossman, Jeffrey C.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.1487829},
|
||
Issn = {1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Month = {Jul},
|
||
Number = {4},
|
||
Pages = {1434--1440},
|
||
Publisher = {AIP Publishing},
|
||
Title = {Benchmark quantum Monte Carlo calculations},
|
||
Url = {http://dx.doi.org/10.1063/1.1487829},
|
||
Volume = {117},
|
||
Year = {2002},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1487829}}
|
||
|
||
@article{Guareschi_2013,
|
||
Author = {Guareschi, Riccardo and Filippi, Claudia},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1021/ct400876y},
|
||
File = {/Users/loos/Zotero/storage/HJKGZLDW/Guareschi and Filippi - 2013 - Ground- and Excited-State Geometry Optimization of.pdf},
|
||
Issn = {1549-9618, 1549-9626},
|
||
Journal = {J. Chem. Theory Comput.},
|
||
Language = {en},
|
||
Month = dec,
|
||
Number = {12},
|
||
Pages = {5513-5525},
|
||
Title = {Ground- and {{Excited}}-{{State Geometry Optimization}} of {{Small Organic Molecules}} with {{Quantum Monte Carlo}}},
|
||
Volume = {9},
|
||
Year = {2013},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/ct400876y}}
|
||
|
||
@article{Guareschi_2014,
|
||
Author = {Guareschi, Riccardo and Floris, Franca Maria and Amovilli, Claudio and Filippi, Claudia},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1021/ct500723s},
|
||
Issn = {1549-9618, 1549-9626},
|
||
Journal = {J. Chem. Theory Comput.},
|
||
Language = {en},
|
||
Month = dec,
|
||
Number = {12},
|
||
Pages = {5528-5537},
|
||
Shorttitle = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}},
|
||
Title = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}: {{A Quantum Monte Carlo}} and {{Density Functional Study}}},
|
||
Volume = {10},
|
||
Year = {2014},
|
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@article{Loos_2007a,
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||
Author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier and Rivail, Jean-Louis},
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||
@inproceedings{Loos_2007b,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
|
||
Booktitle = {{{AIP Conference Proceedings}}},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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File = {/Users/loos/Zotero/storage/HGKGXAMT/10.pdf},
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||
Pages = {308--315},
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||
Publisher = {{AIP}},
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||
Title = {On {{The Frontier Bond Location In The QM}}/{{MM Description Of Peptides And Proteins}}.},
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||
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||
Year = {2007}}
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||
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||
@article{Loos_2007c,
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||
Author = {Loos, P.-F. and Fornili, A. and Sironi, M. and Assfeld, X.},
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||
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
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Journal = {Comput. Lett.},
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||
Number = {2-4},
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||
Pages = {2--4},
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||
Shorttitle = {Removing Extra Frontier Parameters in {{QM}}/{{MM}} Methods},
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||
Title = {Removing Extra Frontier Parameters in {{QM}}/{{MM}} Methods: A Tentative with the {{Local Self}}-{{Consistent Field}} Approach},
|
||
Volume = {3},
|
||
Year = {2007}}
|
||
|
||
@article{Loos_2007d,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
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||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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File = {/Users/loos/Zotero/storage/A9TSDVGQ/6.pdf},
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||
Issn = {1549-9618, 1549-9626},
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||
Journal = {J. Chem. Theory Comput.},
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||
Language = {en},
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||
Month = may,
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Number = {3},
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||
Pages = {1047-1053},
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||
Title = {Self-{{Consistent Strictly Localized Orbitals}}},
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||
Volume = {3},
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||
Year = {2007},
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||
Bdsk-Url-1 = {https://doi.org/10.1021/ct6003214}}
|
||
|
||
@article{Loos_2008,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Preat, Julien and Laurent, Ad\`ele D. and Michaux, Catherine and Jacquemin, Denis and Perp\`ete, Eric A. and Assfeld, Xavier},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Doi = {10.1021/ct700188w},
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File = {/Users/loos/Zotero/storage/LSU72HGK/11.pdf},
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||
Issn = {1549-9618, 1549-9626},
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||
Journal = {J. Chem. Theory Comput.},
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||
Language = {en},
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||
Month = apr,
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||
Number = {4},
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||
Pages = {637-645},
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||
Shorttitle = {Theoretical {{Investigation}} of the {{Geometries}} and {{UV}}-vis {{Spectra}} of {{Poly}}(},
|
||
Title = {Theoretical {{Investigation}} of the {{Geometries}} and {{UV}}-vis {{Spectra}} of {{Poly}}( {\textsc{l}} -Glutamic Acid) {{Featuring}} a {{Photochromic Azobenzene Side Chain}}},
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||
Volume = {4},
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||
Year = {2008},
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||
Bdsk-Url-1 = {https://doi.org/10.1021/ct700188w}}
|
||
|
||
@article{Loos_2009,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
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||
Date-Added = {2020-01-01 21:36:51 +0100},
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Doi = {10.1063/1.3275519},
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File = {/Users/loos/Zotero/storage/E9MV4JCJ/19.pdf},
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Issn = {0021-9606, 1089-7690},
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||
Journal = {J. Chem. Phys.},
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||
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||
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Number = {24},
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||
Pages = {241101},
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||
Title = {Correlation Energy of Two Electrons in the High-Density Limit},
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||
Volume = {131},
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||
Year = {2009},
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||
Bdsk-Url-1 = {https://doi.org/10.1063/1.3275519}}
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||
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||
@article{Loos_2009a,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
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||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Doi = {10.1103/PhysRevA.79.062517},
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||
File = {/Users/loos/Zotero/storage/R9N5FN2F/17.pdf},
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||
Issn = {1050-2947, 1094-1622},
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||
Journal = {Phys. Rev. A},
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||
Language = {en},
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||
Month = jun,
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||
Number = {6},
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||
Pages = {062517},
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||
Title = {Ground State of Two Electrons on a Sphere},
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||
Volume = {79},
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||
Year = {2009},
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||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.79.062517}}
|
||
|
||
@article{Loos_2009b,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Dumont, Elise and Laurent, Ad\`ele D. and Assfeld, Xavier},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Doi = {10.1016/j.cplett.2009.05.041},
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File = {/Users/loos/Zotero/storage/QDEXZPUE/16.pdf},
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||
Issn = {00092614},
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||
Journal = {Chem. Phys. Lett.},
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||
Language = {en},
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||
Month = jun,
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||
Number = {1-3},
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||
Pages = {120-123},
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||
Title = {Important Effects of Neighbouring Nucleotides on Electron Induced {{DNA}} Single-Strand Breaks},
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||
Volume = {475},
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||
Year = {2009},
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||
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2009.05.041}}
|
||
|
||
@article{Loos_2009c,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
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||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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||
Doi = {10.1103/PhysRevLett.103.123008},
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File = {/Users/loos/Zotero/storage/GRFHDW5F/18.pdf},
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Issn = {0031-9007, 1079-7114},
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||
Journal = {Phys. Rev. Lett.},
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||
Language = {en},
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Month = sep,
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Number = {12},
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||
Pages = {123008},
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Shorttitle = {Two {{Electrons}} on a {{Hypersphere}}},
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||
Title = {Two {{Electrons}} on a {{Hypersphere}}: {{A Quasiexactly Solvable Model}}},
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||
Volume = {103},
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Year = {2009},
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||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.103.123008}}
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||
|
||
@article{Loos_2010,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
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||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Doi = {10.1016/j.cplett.2010.09.019},
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File = {/Users/loos/Zotero/storage/DJKJNV2H/27.pdf},
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Issn = {00092614},
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Journal = {Chem. Phys. Lett.},
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Language = {en},
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Month = nov,
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Number = {1-3},
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Pages = {1-8},
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||
Shorttitle = {A Tale of Two Electrons},
|
||
Title = {A Tale of Two Electrons: {{Correlation}} at High Density},
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||
Volume = {500},
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||
Year = {2010},
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||
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2010.09.019}}
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||
|
||
@article{Loos_2010a,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
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||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Doi = {10.1063/1.3455706},
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File = {/Users/loos/Zotero/storage/QWSE9HHH/24.pdf},
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Issn = {0021-9606, 1089-7690},
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Journal = {J. Chem. Phys.},
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Language = {en},
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Month = jun,
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Pages = {234111},
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Title = {Correlation Energy of Two Electrons in a Ball},
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Volume = {132},
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Year = {2010},
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||
Bdsk-Url-1 = {https://doi.org/10.1063/1.3455706}}
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||
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||
@article{Loos_2010b,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
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||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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||
Doi = {10.1103/PhysRevA.81.052510},
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File = {/Users/loos/Zotero/storage/3MZKVWT9/23.pdf},
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||
Issn = {1050-2947, 1094-1622},
|
||
Journal = {Phys. Rev. A},
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||
Language = {en},
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Month = may,
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Number = {5},
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Pages = {052510},
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||
Title = {Ground State of Two Electrons on Concentric Spheres},
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||
Volume = {81},
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||
Year = {2010},
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||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.81.052510}}
|
||
|
||
@article{Loos_2010c,
|
||
Author = {Loos, Pierre-Fran{\c c}ois},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
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Doi = {10.1103/PhysRevA.81.032510},
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||
File = {/Users/loos/Zotero/storage/KJEJ5D77/21.pdf},
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||
Issn = {1050-2947, 1094-1622},
|
||
Journal = {Phys. Rev. A},
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||
Language = {en},
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Month = mar,
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Number = {3},
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Pages = {032510},
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||
Title = {Hooke's Law Correlation in Two-Electron Systems},
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||
Volume = {81},
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||
Year = {2010},
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||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.81.032510}}
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||
|
||
@article{Loos_2010d,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Doi = {10.1103/PhysRevLett.105.113001},
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File = {/Users/loos/Zotero/storage/I2UH4CU5/26.pdf},
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Issn = {0031-9007, 1079-7114},
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Journal = {Phys. Rev. Lett.},
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||
Language = {en},
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Month = sep,
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Number = {11},
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Pages = {113001},
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||
Title = {Invariance of the {{Correlation Energy}} at {{High Density}} and {{Large Dimension}} in {{Two}}-{{Electron Systems}}},
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||
Volume = {105},
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Year = {2010},
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||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.105.113001}}
|
||
|
||
@article{Loos_2010e,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Doi = {10.1080/00268976.2010.508472},
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File = {/Users/loos/Zotero/storage/TLWJZ3HQ/25.pdf},
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||
Issn = {0026-8976, 1362-3028},
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||
Journal = {Mol. Phys.},
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||
Language = {en},
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||
Month = oct,
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||
Number = {19-20},
|
||
Pages = {2527-2532},
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||
Title = {Excited States of Spherium},
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||
Volume = {108},
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||
Year = {2010},
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||
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2010.508472}}
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||
|
||
@article{Loos_2011,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Doi = {10.1103/PhysRevB.84.033103},
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||
File = {/Users/loos/Zotero/storage/NK4SJ24B/29.pdf},
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||
Issn = {1098-0121, 1550-235X},
|
||
Journal = {Phys. Rev. B},
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||
Language = {en},
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Month = jul,
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Number = {3},
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Pages = {033103},
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||
Title = {Correlation Energy of the Spin-Polarized Uniform Electron Gas at High Density},
|
||
Volume = {84},
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||
Year = {2011},
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||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.84.033103}}
|
||
|
||
@article{Loos_2011a,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1103/PhysRevB.83.233102},
|
||
File = {/Users/loos/Zotero/storage/2QNIQXM5/28.pdf},
|
||
Issn = {1098-0121, 1550-235X},
|
||
Journal = {Phys. Rev. B},
|
||
Language = {en},
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Month = jun,
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||
Number = {23},
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||
Pages = {233102},
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||
Title = {Exact Energy of the Spin-Polarized Two-Dimensional Electron Gas at High Density},
|
||
Volume = {83},
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||
Year = {2011},
|
||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.83.233102}}
|
||
|
||
@article{Loos_2011b,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
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||
Doi = {10.1063/1.3665393},
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||
File = {/Users/loos/Zotero/storage/R8SHV7JI/31.pdf},
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||
Issn = {0021-9606, 1089-7690},
|
||
Journal = {J. Chem. Phys.},
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||
Language = {en},
|
||
Month = dec,
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||
Number = {21},
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||
Pages = {214111},
|
||
Shorttitle = {Thinking Outside the Box},
|
||
Title = {Thinking Outside the Box: {{The}} Uniform Electron Gas on a Hypersphere},
|
||
Volume = {135},
|
||
Year = {2011},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.3665393}}
|
||
|
||
@article{Loos_2012,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1103/PhysRevLett.108.083002},
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||
File = {/Users/loos/Zotero/storage/D5YVLEB5/34.pdf},
|
||
Issn = {0031-9007, 1079-7114},
|
||
Journal = {Phys. Rev. Lett.},
|
||
Language = {en},
|
||
Month = feb,
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||
Number = {8},
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||
Pages = {083002},
|
||
Title = {Exact {{Wave Functions}} of {{Two}}-{{Electron Quantum Rings}}},
|
||
Volume = {108},
|
||
Year = {2012},
|
||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.108.083002}}
|
||
|
||
@article{Loos_2012a,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
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||
Doi = {10.1080/00268976.2012.679634},
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||
File = {/Users/loos/Zotero/storage/H82N8B89/35.pdf},
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||
Issn = {0026-8976, 1362-3028},
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||
Journal = {Mol. Phys.},
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||
Language = {en},
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||
Month = oct,
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||
Number = {19-20},
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||
Pages = {2337-2342},
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||
Title = {Harmonically Trapped Jellium},
|
||
Volume = {110},
|
||
Year = {2012},
|
||
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2012.679634}}
|
||
|
||
@article{Loos_2012b,
|
||
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
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||
Doi = {10.1002/qua.23155},
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||
File = {/Users/loos/Zotero/storage/PMVR53GF/33.pdf},
|
||
Issn = {00207608},
|
||
Journal = {Int. J. Quantum Chem.},
|
||
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Title = {Solvent Effects on the Asymmetric {{Diels}}?{{Alder}} Reaction between Cyclopentadiene and (?)-Menthyl Acrylate Revisited with the Three-Layer Hybrid Local Self-Consistent Field/Molecular Mechanics/Self-Consistent Reaction Field Method},
|
||
Volume = {112},
|
||
Year = {2004},
|
||
Bdsk-Url-1 = {https://doi.org/10.1007/s00214-004-0581-4}}
|
||
|
||
@article{Mori-Sanchez_2008,
|
||
Author = {{Mori-S\'anchez}, Paula and Cohen, Aron J. and Yang, Weitao},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1103/PhysRevLett.100.146401},
|
||
File = {/Users/loos/Zotero/storage/Y4U67Q4C/Mori-S{\'a}nchez et al. - 2008 - Localization and Delocalization Errors in Density .pdf},
|
||
Issn = {0031-9007, 1079-7114},
|
||
Journal = {Phys. Rev. Lett.},
|
||
Language = {en},
|
||
Month = apr,
|
||
Number = {14},
|
||
Title = {Localization and {{Delocalization Errors}} in {{Density Functional Theory}} and {{Implications}} for {{Band}}-{{Gap Prediction}}},
|
||
Volume = {100},
|
||
Year = {2008},
|
||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.100.146401}}
|
||
|
||
@article{Mori-Sanchez_2009,
|
||
Author = {{Mori-S\'anchez}, Paula and Cohen, Aron J. and Yang, Weitao},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1103/PhysRevLett.102.066403},
|
||
File = {/Users/loos/Zotero/storage/Y55S3LBQ/Mori-S{\'a}nchez et al. - 2009 - Discontinuous Nature of the Exchange-Correlation F.pdf},
|
||
Issn = {0031-9007, 1079-7114},
|
||
Journal = {Phys. Rev. Lett.},
|
||
Language = {en},
|
||
Month = feb,
|
||
Number = {6},
|
||
Title = {Discontinuous {{Nature}} of the {{Exchange}}-{{Correlation Functional}} in {{Strongly Correlated Systems}}},
|
||
Volume = {102},
|
||
Year = {2009},
|
||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.102.066403}}
|
||
|
||
@article{Mori-Sanchez_2012,
|
||
Author = {{Mori-S\'anchez}, Paula and Cohen, Aron J. and Yang, Weitao},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1103/PhysRevA.85.042507},
|
||
File = {/Users/loos/Zotero/storage/E9F5G9CV/Mori-S{\'a}nchez et al. - 2012 - Failure of the random-phase-approximation correlat.pdf},
|
||
Issn = {1050-2947, 1094-1622},
|
||
Journal = {Phys. Rev. A},
|
||
Language = {en},
|
||
Month = apr,
|
||
Number = {4},
|
||
Title = {Failure of the Random-Phase-Approximation Correlation Energy},
|
||
Volume = {85},
|
||
Year = {2012},
|
||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.85.042507}}
|
||
|
||
@article{Mori-Sanchez_2014,
|
||
Author = {{Mori-S\'anchez}, Paula and Cohen, Aron J.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1039/C4CP01170H},
|
||
File = {/Users/loos/Zotero/storage/EIX2IAFR/Mori-S{\'a}nchez and Cohen - 2014 - The derivative discontinuity of the exchange--corre.pdf},
|
||
Issn = {1463-9076, 1463-9084},
|
||
Journal = {Phys Chem Chem Phys},
|
||
Language = {en},
|
||
Number = {28},
|
||
Pages = {14378-14387},
|
||
Title = {The Derivative Discontinuity of the Exchange\textendash{}Correlation Functional},
|
||
Volume = {16},
|
||
Year = {2014},
|
||
Bdsk-Url-1 = {https://doi.org/10.1039/C4CP01170H}}
|
||
|
||
@article{Mori-Sanchez_2018,
|
||
Abstract = {A stochastic minimization method for a real-space wave function, $\Psi$(r1, r2...rn), constrained to a chosen density, $\rho$(r), is developed. It enables the explicit calculation of the Levy constrained search, F[$\rho$] = min$\Psi\rightarrow\rho$\langle$\Psi$|T\^ + V\^ ee|$\Psi$\rangle, which gives the exact functional of density functional theory. This general method is illustrated in the evaluation of F[$\rho$] for densities in one dimension with a soft-Coulomb interaction. Additionally, procedures are given to determine the first and second functional derivatives, $\delta$F/$\delta\rho$(r) and $\delta$2F/[$\delta\rho$(r)$\delta\rho$(r${'}$)]. For a chosen external potential, v(r), the functional and its derivatives are used in minimizations over densities to give the exact energy, Ev, without needing to solve the Schr\"odinger equation.},
|
||
Author = {{Mori-S\'anchez}, Paula and Cohen, Aron J.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1021/acs.jpclett.8b02332},
|
||
File = {/Users/loos/Zotero/storage/YCB2R94I/Mori-S{\'a}nchez and Cohen - 2018 - Exact Density Functional Obtained via the Levy Con.pdf},
|
||
Issn = {1948-7185},
|
||
Journal = {J. Phys. Chem. Lett.},
|
||
Language = {en},
|
||
Month = sep,
|
||
Number = {17},
|
||
Pages = {4910-4914},
|
||
Title = {Exact {{Density Functional Obtained}} via the {{Levy Constrained Search}}},
|
||
Volume = {9},
|
||
Year = {2018},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b02332}}
|
||
|
||
@article{Mosher_1973,
|
||
Author = {Mosher, Oren A. and Flicker, Wayne M. and Kuppermann, Aron},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.1680030},
|
||
Issn = {0021-9606, 1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Language = {en},
|
||
Month = dec,
|
||
Number = {12},
|
||
Pages = {6502-6511},
|
||
Title = {Electronic Spectroscopy of {\emph{S-trans}} 1,3-butadiene by Electron Impact},
|
||
Volume = {59},
|
||
Year = {1973},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.1680030}}
|
||
|
||
@article{Muller_2001,
|
||
Author = {M{\"u}ller, Thomas and Lischka, Hans},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Day = {01},
|
||
Doi = {10.1007/s002140100286},
|
||
Issn = {1432-2234},
|
||
Journal = {Theor. Chem. Acc.},
|
||
Month = {Oct},
|
||
Number = {5},
|
||
Pages = {369--378},
|
||
Title = {Simultaneous Calculation of Rydberg and Valence Excited States of Formaldehyde},
|
||
Url = {https://doi.org/10.1007/s002140100286},
|
||
Volume = {106},
|
||
Year = {2001},
|
||
Bdsk-Url-1 = {https://doi.org/10.1007/s002140100286}}
|
||
|
||
@article{Nagy_1998,
|
||
Author = {Nagy, \'A},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1002/(SICI)1097-461X(1998)69:3<247::AID-QUA4>3.0.CO;2-V},
|
||
File = {/Users/loos/Zotero/storage/28AU5L4W/Nagy - 1998 - Optimized potential method for ensembles of excite.pdf},
|
||
Issn = {0020-7608, 1097-461X},
|
||
Journal = {Int. J. Quantum Chem.},
|
||
Language = {en},
|
||
Number = {3},
|
||
Pages = {247-254},
|
||
Title = {Optimized Potential Method for Ensembles of Excited States},
|
||
Volume = {69},
|
||
Year = {1998},
|
||
Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1998)69:3%3C247::AID-QUA4%3E3.0.CO;2-V}}
|
||
|
||
@article{Nagy_2001,
|
||
Abstract = {Recently an optimized potential method (OPM) has been derived for ensembles of excited states. Here an alternative OPM is proposed. The ensemble Kohn\textendash{}Sham potential in the generalized version of the Krieger\textendash{}Li\textendash{}Iafrate approximation to the OPM method is obtained.},
|
||
Author = {Nagy, \'A.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1088/0953-4075/34/12/305},
|
||
File = {/Users/loos/Zotero/storage/N7CH5INL/Nagy - 2001 - An alternative optimized potential method for ense.pdf},
|
||
Issn = {0953-4075, 1361-6455},
|
||
Journal = {J. Phys. B At. Mol. Opt. Phys.},
|
||
Language = {en},
|
||
Month = jun,
|
||
Number = {12},
|
||
Pages = {2363-2370},
|
||
Title = {An Alternative Optimized Potential Method for Ensembles of Excited States},
|
||
Volume = {34},
|
||
Year = {2001},
|
||
Bdsk-Url-1 = {https://doi.org/10.1088/0953-4075/34/12/305}}
|
||
|
||
@article{Nagy_2005,
|
||
Author = {Nagy, \'A. and Liu, S. and Bartolloti, L.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.1871933},
|
||
File = {/Users/loos/Zotero/storage/J4ZHPWPL/Nagy et al. - 2005 - Generalized density functional theory for degenera.pdf},
|
||
Issn = {0021-9606, 1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Language = {en},
|
||
Month = apr,
|
||
Number = {13},
|
||
Pages = {134107},
|
||
Title = {Generalized Density Functional Theory for Degenerate States},
|
||
Volume = {122},
|
||
Year = {2005},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.1871933}}
|
||
|
||
@article{Nakano_1993a,
|
||
Author = {Nakano, Haruyuki},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1016/0009-2614(93)89016-b},
|
||
Issn = {0009-2614},
|
||
Journal = {Chem. Phys. Lett.},
|
||
Month = {May},
|
||
Number = {4-6},
|
||
Pages = {372--378},
|
||
Publisher = {Elsevier BV},
|
||
Title = {MCSCF reference quasidegenerate perturbation theory with Epstein---Nesbet partitioning},
|
||
Url = {http://dx.doi.org/10.1016/0009-2614(93)89016-B},
|
||
Volume = {207},
|
||
Year = {1993},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1016/0009-2614(93)89016-B},
|
||
Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(93)89016-b}}
|
||
|
||
@article{Nakano_1993b,
|
||
Author = {Nakano, Haruyuki},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.465674},
|
||
Issn = {1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Month = {Nov},
|
||
Number = {10},
|
||
Pages = {7983--7992},
|
||
Publisher = {AIP Publishing},
|
||
Title = {Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions},
|
||
Url = {http://dx.doi.org/10.1063/1.465674},
|
||
Volume = {99},
|
||
Year = {1993},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.465674}}
|
||
|
||
@article{Nakayama_1998,
|
||
Author = {Nakayama, Kenichi and Nakano, Haruyuki and Hirao, Kimihiko},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1002/(SICI)1097-461X(1998)66:2<157::AID-QUA7>3.0.CO;2-U},
|
||
Issn = {0020-7608, 1097-461X},
|
||
Journal = {Int. J. Quantum Chem.},
|
||
Language = {en},
|
||
Number = {2},
|
||
Pages = {157-175},
|
||
Shorttitle = {Theoretical Study of The ?},
|
||
Title = {Theoretical Study of the ???* Excited States of Linear Polyenes: {{The}} Energy Gap between {{11Bu}}+ and {{21Ag}}? States and Their Character},
|
||
Volume = {66},
|
||
Year = {1998},
|
||
Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1998)66:2%3C157::AID-QUA7%3E3.0.CO;2-U}}
|
||
|
||
@article{Nemec_2010,
|
||
Author = {Nemec, Norbert and Towler, Michael D. and Needs, R. J.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.3288054},
|
||
Issn = {1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Month = {Jan},
|
||
Number = {3},
|
||
Pages = {034111},
|
||
Publisher = {AIP Publishing},
|
||
Title = {Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules},
|
||
Url = {http://dx.doi.org/10.1063/1.3288054},
|
||
Volume = {132},
|
||
Year = {2010},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3288054}}
|
||
|
||
@article{Nieto_2000,
|
||
Author = {Michael Martin Nieto},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Journal = {Phys. Rev. A},
|
||
Pages = {034901},
|
||
Title = {Electrons above a helium surface and the one-dimensional Rydberg atom},
|
||
Volume = {61},
|
||
Year = {2000}}
|
||
|
||
@book{NISTbook,
|
||
Address = {New York},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Editor = {F. W. J. Olver and D. W. Lozier and R. F. Boisvert and C. W. Clark},
|
||
Keywords = {maths},
|
||
Publisher = {Cambridge University Press},
|
||
Title = {NIST Handbook of Mathematical Functions},
|
||
Year = {2010}}
|
||
|
||
@article{Noga_1987,
|
||
Author = {Jozef Noga and Rodney J. Bartlett},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
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||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.452353},
|
||
Journal = {J. Chem. Phys.},
|
||
Number = {12},
|
||
Pages = {7041--7050},
|
||
Title = {The Full CCSDT Model for Molecular Electronic Structure},
|
||
Url = {https://doi.org/10.1063/1.452353},
|
||
Volume = {86},
|
||
Year = {1987},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.452353}}
|
||
|
||
@article{Nooijen_1999,
|
||
Author = {Nooijen, Marcel},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1016/S1386-1425(98)00261-3},
|
||
Issn = {13861425},
|
||
Journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
|
||
Language = {en},
|
||
Month = mar,
|
||
Number = {3},
|
||
Pages = {539-559},
|
||
Title = {Similarity Transformed Equation of Motion Coupled-Cluster Study of Excited States of Selected Azabenzenes},
|
||
Volume = {55},
|
||
Year = {1999},
|
||
Bdsk-Url-1 = {https://doi.org/10.1016/S1386-1425(98)00261-3}}
|
||
|
||
@article{Nooijen_2000,
|
||
Author = {Nooijen, Marcel},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1021/jp993983z},
|
||
Issn = {1089-5639, 1520-5215},
|
||
Journal = {J. Phys. Chem. A},
|
||
Language = {en},
|
||
Month = may,
|
||
Number = {19},
|
||
Pages = {4553-4561},
|
||
Shorttitle = {Electronic {{Excitation Spectrum}} of {\emph{s}} -{{Tetrazine}}},
|
||
Title = {Electronic {{Excitation Spectrum}} of {\emph{s}} -{{Tetrazine}}: {{An Extended}}-{{STEOM}}-{{CCSD Study}}},
|
||
Volume = {104},
|
||
Year = {2000},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/jp993983z}}
|
||
|
||
@article{Noro_2000,
|
||
Author = {Noro, Takeshi and Sekiya, Masahiro and Koga, Toshikatsu and Matsuyama, Hisashi},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1007/s002140000126},
|
||
Issn = {1432-2234},
|
||
Journal = {Theor. Chem. Acc.},
|
||
Month = {Jun},
|
||
Number = {2},
|
||
Pages = {146--152},
|
||
Publisher = {Springer Nature},
|
||
Title = {Valence and correlated basis sets for the first-row transition atoms from Sc to Zn},
|
||
Url = {http://dx.doi.org/10.1007/s002140000126},
|
||
Volume = {104},
|
||
Year = {2000},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1007/s002140000126}}
|
||
|
||
@article{Ohtsuka_2017,
|
||
Author = {Ohtsuka, Yuhki and Hasegawa, Jun-ya},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.4993214},
|
||
Issn = {1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Month = {Jul},
|
||
Number = {3},
|
||
Pages = {034102},
|
||
Publisher = {AIP Publishing},
|
||
Title = {Selected configuration interaction method using sampled first-order corrections to wave functions},
|
||
Url = {http://dx.doi.org/10.1063/1.4993214},
|
||
Volume = {147},
|
||
Year = {2017},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4993214}}
|
||
|
||
@article{Oliveira_1988,
|
||
Author = {Oliveira, L. N. and Gross, E. K. U. and Kohn, W.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
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{Oliveira_1988a,
|
||
Author = {Oliveira, L. N. and Gross, E. K. U. and Kohn, W.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1103/PhysRevA.37.2821},
|
||
File = {/Users/loos/Zotero/storage/FCL4XIJQ/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},
|
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|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4955109}}
|
||
|
||
@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 = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
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}}
|
||
|
||
@book{Ulrich_2012,
|
||
Address = {New York},
|
||
Author = {Ullrich, C.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Publisher = {Oxford University Press},
|
||
Series = {Oxford Graduate Texts},
|
||
Title = {Time-Dependent Density-Functional Theory: Concepts and Applications},
|
||
Year = {2012}}
|
||
|
||
@inbook{Umrigar_1999,
|
||
Author = {C. J. Umrigar},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Editor = {M. P. Nightingale and C. J. Umrigar},
|
||
Pages = {129-160},
|
||
Publisher = {Kluwer Academic Press, Dordrecht},
|
||
Series = {NATO Science Series},
|
||
Title = {Quantum Monte Carlo Methods in Physics and Chemistry},
|
||
Year = {1999}}
|
||
|
||
@article{Umrigar_2005,
|
||
Author = {Umrigar, C. J. and Filippi, Claudia},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1103/physrevlett.94.150201},
|
||
Issn = {1079-7114},
|
||
Journal = {Phys. Rev. Lett.},
|
||
Month = {Apr},
|
||
Number = {15},
|
||
Pages = {150201},
|
||
Publisher = {American Physical Society (APS)},
|
||
Title = {Energy and Variance Optimization of Many-Body Wave Functions},
|
||
Url = {http://dx.doi.org/10.1103/PhysRevLett.94.150201},
|
||
Volume = {94},
|
||
Year = {2005},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.94.150201},
|
||
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevlett.94.150201}}
|
||
|
||
@article{Umrigar_2007,
|
||
Author = {Umrigar, C. J. and Toulouse, Julien and Filippi, Claudia and Sorella, S. and Hennig, R. G.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1103/physrevlett.98.110201},
|
||
Issn = {1079-7114},
|
||
Journal = {Phys. Rev. Lett.},
|
||
Month = {Mar},
|
||
Number = {11},
|
||
Pages = {110201},
|
||
Publisher = {American Physical Society (APS)},
|
||
Title = {Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions},
|
||
Url = {http://dx.doi.org/10.1103/PhysRevLett.98.110201},
|
||
Volume = {98},
|
||
Year = {2007},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.98.110201},
|
||
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevlett.98.110201}}
|
||
|
||
@article{Valone_1980,
|
||
Author = {Valone, Steven M.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.440656},
|
||
File = {/Users/loos/Zotero/storage/8IEEMICU/Valone - 1980 - A one‐to‐one mapping between one‐particle densitie.pdf},
|
||
Issn = {0021-9606, 1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Language = {en},
|
||
Month = nov,
|
||
Number = {9},
|
||
Pages = {4653-4655},
|
||
Title = {A One-to-one Mapping between One-particle Densities and Some {\emph{n}} -particle Ensembles},
|
||
Volume = {73},
|
||
Year = {1980},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.440656}}
|
||
|
||
@article{VanderLugt_1969,
|
||
Author = {{Van der Lugt}, W. Th. A. M. and Oosterhoff, Luitzen J.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1021/ja01050a019},
|
||
Issn = {0002-7863},
|
||
Journal = {Journal of the American Chemical Society},
|
||
Language = {en},
|
||
Month = oct,
|
||
Number = {22},
|
||
Pages = {6042-6049},
|
||
Title = {Symmetry Control and Photoinduced Reactions},
|
||
Volume = {91},
|
||
Year = {1969},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/ja01050a019}}
|
||
|
||
@article{vanFaassen_2002,
|
||
Author = {{van Faassen}, M. and {de Boeij}, P. L. and {van Leeuwen}, R. and Berger, J. A. and Snijders, J. G.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1103/PhysRevLett.88.186401},
|
||
Issn = {0031-9007, 1079-7114},
|
||
Journal = {Phys. Rev. Lett.},
|
||
Language = {en},
|
||
Month = apr,
|
||
Number = {18},
|
||
Shorttitle = {Ultranonlocality in {{Time}}-{{Dependent Current}}-{{Density}}-{{Functional Theory}}},
|
||
Title = {Ultranonlocality in {{Time}}-{{Dependent Current}}-{{Density}}-{{Functional Theory}}: {{Application}} to {{Conjugated Polymers}}},
|
||
Volume = {88},
|
||
Year = {2002},
|
||
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.88.186401}}
|
||
|
||
@article{Vanzini_2018,
|
||
Abstract = {The spectral potential is the dynamical generalization of the Kohn\textendash{}Sham potential. It targets, in principle exactly, the spectral function in addition to the electronic density. Here we examine the spectral potential in one of the simplest solvable models exhibiting a non-trivial interplay between electron-electron interaction and inhomogeneity, namely the asymmetric Hubbard dimer. We discuss a general strategy to introduce approximations, which consists in calculating the spectral potential in the homogeneous limit (here represented by the symmetric Hubbard dimer) and importing it in the real inhomogeneous system through a suitable ``connector''. The comparison of different levels of approximation to the spectral potential with the exact solution of the asymmetric Hubbard dimer gives insights about the advantages and the difficulties of this connector strategy for applications in real materials.},
|
||
Author = {Vanzini, Marco and Reining, Lucia and Gatti, Matteo},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1140/epjb/e2018-90277-3},
|
||
File = {/Users/loos/Zotero/storage/98HZJ25E/Vanzini et al. - 2018 - Spectroscopy of the Hubbard dimer the spectral po.pdf},
|
||
Issn = {1434-6028, 1434-6036},
|
||
Journal = {Eur. Phys. J. B},
|
||
Language = {en},
|
||
Month = aug,
|
||
Number = {8},
|
||
Shorttitle = {Spectroscopy of the {{Hubbard}} Dimer},
|
||
Title = {Spectroscopy of the {{Hubbard}} Dimer: The Spectral Potential},
|
||
Volume = {91},
|
||
Year = {2018},
|
||
Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90277-3}}
|
||
|
||
@article{Varandas_2008,
|
||
Author = {Varandas, A. J. C.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.3036115},
|
||
Issn = {0021-9606, 1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Language = {en},
|
||
Month = dec,
|
||
Number = {23},
|
||
Pages = {234103},
|
||
Shorttitle = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings},
|
||
Title = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings: {{The X $\Sigma$1g}}+, {{B $\Delta$1g}}, and {{B}}${'}$ {{$\Sigma$1g}}+ States of {{C2}}},
|
||
Volume = {129},
|
||
Year = {2008},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.3036115}}
|
||
|
||
@article{Vosko_1980,
|
||
Author = {Vosko, S. H. and Wilk, L. and Nusair, M.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1139/p80-159},
|
||
Journal = {Can. J. Phys.},
|
||
Pages = {1200--1211},
|
||
Title = {Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis},
|
||
Volume = {58},
|
||
Year = {1980},
|
||
Bdsk-Url-1 = {https://dx.doi.org/10.1139/p80-159}}
|
||
|
||
@article{Vuckovic_2016,
|
||
Abstract = {The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models are more amenable to the construction of size-consistent approximations than their global counterparts. In this work we use accurate input local ingredients to assess the accuracy of a range of local interpolation models against accurate exchange-correlation energy densities. The importance of the strictly correlated electrons (SCE) functional describing the strong coupling limit is emphasized, enabling the corresponding interpolated functionals to treat strong correlation effects. In addition to exploring the performance of such models numerically for the helium and beryllium isoelectronic series and the dissociation of the hydrogen molecule, an approximate analytic model is presented for the initial slope of the local adiabatic connection. Comparisons are made with approaches based on global models, and prospects for future approximations based on the local adiabatic connection are discussed.},
|
||
Author = {Vuckovic, Stefan and Irons, Tom J. P. and Savin, Andreas and Teale, Andrew M. and {Gori-Giorgi}, Paola},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1021/acs.jctc.6b00177},
|
||
File = {/Users/loos/Zotero/storage/AB9FFH6Y/Vuckovic et al. - 2016 - Exchange--Correlation Functionals via Local Interpo.pdf},
|
||
Issn = {1549-9618, 1549-9626},
|
||
Journal = {J. Chem. Theory Comput.},
|
||
Language = {en},
|
||
Month = jun,
|
||
Number = {6},
|
||
Pages = {2598-2610},
|
||
Title = {Exchange\textendash{{Correlation Functionals}} via {{Local Interpolation}} along the {{Adiabatic Connection}}},
|
||
Volume = {12},
|
||
Year = {2016},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00177}}
|
||
|
||
@article{Vuckovic_2017,
|
||
Abstract = {From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is fully nonlocal. This functional is self-interaction free and yields energy densities within the definition of the electrostatic potential of the exchange-correlation hole that are locally accurate and have the correct asymptotic behavior. The model is able to capture strong correlation effects that arise from chemical bond dissociation, without relying on error cancellation. These features, which are usually missed by standard density functional theory (DFT) functionals, are captured by the highly nonlocal structure, which goes beyond the ``Jacob's ladder'' framework for functional construction, by using integrals of the density as the key ingredient. Possible routes for obtaining the full exchange-correlation functional by recovering the missing kinetic component of the correlation energy are also implemented and discussed.},
|
||
Author = {Vuckovic, Stefan and {Gori-Giorgi}, Paola},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1021/acs.jpclett.7b01113},
|
||
File = {/Users/loos/Zotero/storage/YJUN4JS9/Vuckovic and Gori-Giorgi - 2017 - Simple Fully Nonlocal Density Functionals for Elec.pdf},
|
||
Issn = {1948-7185},
|
||
Journal = {J. Phys. Chem. Lett.},
|
||
Language = {en},
|
||
Month = jul,
|
||
Number = {13},
|
||
Pages = {2799-2805},
|
||
Title = {Simple {{Fully Nonlocal Density Functionals}} for {{Electronic Repulsion Energy}}},
|
||
Volume = {8},
|
||
Year = {2017},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.7b01113}}
|
||
|
||
@article{Vuckovic_2017a,
|
||
Author = {Vuckovic, Stefan and Levy, Mel and {Gori-Giorgi}, Paola},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.4997311},
|
||
File = {/Users/loos/Zotero/storage/4VRT9538/Vuckovic et al. - 2017 - Augmented potential, energy densities, and virial .pdf},
|
||
Issn = {0021-9606, 1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Language = {en},
|
||
Month = dec,
|
||
Number = {21},
|
||
Pages = {214107},
|
||
Title = {Augmented Potential, Energy Densities, and Virial Relations in the Weak- and Strong-Interaction Limits of {{DFT}}},
|
||
Volume = {147},
|
||
Year = {2017},
|
||
Bdsk-Url-1 = {https://doi.org/10.1063/1.4997311}}
|
||
|
||
@article{Vuckovic_2018,
|
||
Abstract = {Approximate exchange-correlation functionals built by modeling in a nonlinear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameter-free and satisfying different exact properties, but they also have a fundamental flaw: they violate the size-consistency condition, crucial to evaluate interaction energies of molecular systems. We show that size consistency in the AC-based functionals can be restored in a very simple way at no extra computational cost. Results on a large set of benchmark molecular interaction energies show that functionals based on the interaction strength interpolation approximations are significantly more accurate than second-order perturbation theory.},
|
||
Author = {Vuckovic, Stefan and {Gori-Giorgi}, Paola and Della Sala, Fabio and Fabiano, Eduardo},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1021/acs.jpclett.8b01054},
|
||
File = {/Users/loos/Zotero/storage/7FQTH2WL/Vuckovic et al. - 2018 - Restoring Size Consistency of Approximate Function.pdf},
|
||
Issn = {1948-7185},
|
||
Journal = {J. Phys. Chem. Lett.},
|
||
Language = {en},
|
||
Month = jun,
|
||
Number = {11},
|
||
Pages = {3137-3142},
|
||
Title = {Restoring {{Size Consistency}} of {{Approximate Functionals Constructed}} from the {{Adiabatic Connection}}},
|
||
Volume = {9},
|
||
Year = {2018},
|
||
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b01054}}
|
||
|
||
@article{Wagner_2003,
|
||
Author = {Wagner, Lucas and Mit\'a\v{s}, Lubos},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1016/s0009-2614(03)00128-3},
|
||
Issn = {0009-2614},
|
||
Journal = {Chem. Phys. Lett.},
|
||
Month = {Mar},
|
||
Number = {3-4},
|
||
Pages = {412--417},
|
||
Publisher = {Elsevier BV},
|
||
Title = {A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules},
|
||
Url = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3},
|
||
Volume = {370},
|
||
Year = {2003},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3},
|
||
Bdsk-Url-2 = {http://dx.doi.org/10.1016/s0009-2614(03)00128-3}}
|
||
|
||
@article{Wagner_2007,
|
||
Author = {Wagner, Lucas K. and Mit\'a\v{s}, Lubos},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1063/1.2428294},
|
||
Issn = {1089-7690},
|
||
Journal = {J. Chem. Phys.},
|
||
Month = {Jan},
|
||
Number = {3},
|
||
Pages = {034105},
|
||
Publisher = {AIP Publishing},
|
||
Title = {Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo},
|
||
Url = {http://dx.doi.org/10.1063/1.2428294},
|
||
Volume = {126},
|
||
Year = {2007},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2428294}}
|
||
|
||
@article{Wagner_2013,
|
||
Author = {Wagner, Lucas K.},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1002/qua.24526},
|
||
Issn = {0020-7608},
|
||
Journal = {Int. J. Quantum Chem.},
|
||
Month = {Aug},
|
||
Number = {2},
|
||
Pages = {94--101},
|
||
Publisher = {Wiley-Blackwell},
|
||
Title = {Quantum Monte Carlo forAb Initiocalculations of energy-relevant materials},
|
||
Url = {http://dx.doi.org/10.1002/qua.24526},
|
||
Volume = {114},
|
||
Year = {2013},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.24526}}
|
||
|
||
@article{Wang_2004,
|
||
Author = {Wang, Fan and Ziegler, Tom},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
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 = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
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{Wang_2011,
|
||
Author = {Wang, Li and Huang, Dao-ling and Zhen, Jun-feng and Zhang, Qun and Chen, Yang},
|
||
Date-Added = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1088/1674-0068/24/01/1-3},
|
||
Issn = {2327-2244},
|
||
Journal = {Chin. J. Chem. Phys.},
|
||
Month = {Feb},
|
||
Number = {1},
|
||
Pages = {1--3},
|
||
Publisher = {AIP Publishing},
|
||
Title = {Experimental Determination of the Vibrational Constants of FeS(X5Δ) by Dispersed Fluorescence Spectroscopy},
|
||
Url = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3},
|
||
Volume = {24},
|
||
Year = {2011},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3}}
|
||
|
||
@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 = {2020-01-01 21:36:51 +0100},
|
||
Date-Modified = {2020-01-01 21:36:52 +0100},
|
||
Doi = {10.1021/jp0463060},
|
||
Issn = {1520-6106, 1520-5207},
|
||
Journal = {J. Phys. Chem. B},
|
||
Language = {en},
|
||
Month = mar,
|
||
Number = {8},
|
||
Pages = {3606-3615},
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Shorttitle = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}},
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Title = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}: {{Computational Challenges}}},
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Shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}},
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Title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}}
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@article{Williamson_2002a,
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Author = {Williamson, Andrew J. and Grossman, Jeffrey C. and Hood, Randolph Q. and Puzder, Aaron and Galli, Giulia},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Doi = {10.1103/PhysRevLett.89.196803},
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File = {/Users/loos/Zotero/storage/XMBEEF79/Williamson et al. - 2002 - Quantum Monte Carlo Calculations of Nanostructure .pdf},
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Journal = {Phys. Rev. Lett.},
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||
Language = {en},
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Month = oct,
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Number = {19},
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Pages = {196803},
|
||
Shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}},
|
||
Title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}},
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||
Volume = {89},
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Year = {2002},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}}
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Author = {Witek, Henryk A. and Nakano, Haruyuki and Hirao, Kimihiko},
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Pages = {1390-1400},
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File = {/Users/loos/Zotero/storage/T47SGG9V/Woodcock et al. - 2002 - Problematic Energy Differences between Cumulenes a.pdf},
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Number = {49},
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Pages = {11923-11931},
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Shorttitle = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes},
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Title = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes: {{Does This Point}} to a {{Systematic Improvement}} of {{Density Functional Theory}}?},
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Volume = {106},
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Year = {2002},
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Bdsk-Url-1 = {https://doi.org/10.1021/jp0212895}}
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Author = {Wouters, Sebastian and Poelmans, Ward and Ayers, Paul W. and Van Neck, Dimitri},
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Issn = {00104655},
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Journal = {Computer Physics Communications},
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Month = jun,
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Number = {6},
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Pages = {1501-1514},
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Shorttitle = {{{CheMPS2}}},
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Title = {{{CheMPS2}}: {{A}} Free Open-Source Spin-Adapted Implementation of the Density Matrix Renormalization Group for Ab Initio Quantum Chemistry},
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Publisher = {Wiley-Blackwell},
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Title = {Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te)},
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Title = {General and facile synthesis of metal sulfide nanostructures: In situ microwave synthesis and application as binder-free cathode for Li-ion batteries},
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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.},
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Author = {Xu, Xuefei and Gozem, Samer and Olivucci, Massimo and Truhlar, Donald G.},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Doi = {10.1021/jz301935x},
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File = {/Users/loos/Zotero/storage/W3NS8BIA/Xu et al. - 2013 - Combined Self-Consistent-Field and Spin-Flip Tamm--.pdf},
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Issn = {1948-7185},
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Language = {en},
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Month = jan,
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Number = {2},
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Pages = {253-258},
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Title = {Combined {{Self}}-{{Consistent}}-{{Field}} and {{Spin}}-{{Flip Tamm}}\textendash{{Dancoff Density Functional Approach}} to {{Potential Energy Surfaces}} for {{Photochemistry}}},
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Volume = {4},
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Year = {2013},
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Bdsk-Url-1 = {https://doi.org/10.1021/jz301935x}}
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Title = {A New Hybrid Exchange\textendash{}Correlation Functional Using the {{Coulomb}}-Attenuating Method ({{CAM}}-{{B3LYP}})},
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Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2004.06.011}}
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Author = {Yang, Weitao and {Mori-S\'anchez}, Paula and Cohen, Aron J.},
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Pages = {104114},
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Title = {Extension of Many-Body Theory and Approximate Density Functionals to Fractional Charges and Fractional Spins},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.4817183}}
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Author = {Yang, Zeng-Hui and Trail, John R. and {Pribram-Jones}, Aurora and Burke, Kieron and Needs, Richard J. and Ullrich, Carsten A.},
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Journal = {Phys. Rev. A},
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Language = {en},
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Pages = {042501},
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Title = {Exact and Approximate {{Kohn}}-{{Sham}} Potentials in Ensemble Density-Functional Theory},
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Year = {2014},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.90.042501}}
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Author = {Yang, Zeng-Hui and {Pribram-Jones}, Aurora and Burke, Kieron and Ullrich, Carsten A.},
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Journal = {Phys. Rev. Lett.},
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Language = {en},
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Month = jul,
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Number = {3},
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Pages = {033003},
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Title = {Direct {{Extraction}} of {{Excitation Energies}} from {{Ensemble Density}}-{{Functional Theory}}},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.119.033003}}
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Pages = {3413--3419},
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Title = {Photoelectron spectroscopy of iron--sulfur cluster anions},
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Year = {1996},
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Author = {Zhao, Yan and Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
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Journal = {Phys. Rev. A},
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Language = {en},
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Month = sep,
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Number = {3},
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Title = {Correlation Energy of Anisotropic Quantum Dots},
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Volume = {84},
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Year = {2011},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.84.032513}}
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@article{Zhao_2016,
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Author = {Zhao, Luning and Neuscamman, Eric},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Date-Modified = {2020-01-01 21:36:52 +0100},
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Issn = {1549-9618, 1549-9626},
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Journal = {J. Chem. Theory Comput.},
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Language = {en},
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Month = aug,
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Number = {8},
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Pages = {3719-3726},
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Title = {Equation of {{Motion Theory}} for {{Excited States}} in {{Variational Monte Carlo}} and the {{Jastrow Antisymmetric Geminal Power}} in {{Hilbert Space}}},
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Volume = {12},
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Year = {2016},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00480}}
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Author = {Zhou, Xiaojun and Wang, Fan},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Issn = {1096-987X},
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Journal = {J. Comput. Chem.},
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Keywords = {FN-DMC ⋅ barrier heights ⋅ H-transfer reactions ⋅ CCSD(T) ⋅ density functional theory},
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Number = {11},
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Pages = {798--806},
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Title = {Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method},
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Url = {http://dx.doi.org/10.1002/jcc.24750},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.3518705}}
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@article{Li_2014,
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Author = {Li, Zhendong and Suo, Bingbing and Liu, Wenjian},
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Date-Added = {2018-07-08 13:37:50 +0000},
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Date-Modified = {2018-07-08 13:37:50 +0000},
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Doi = {10.1063/1.4903986},
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File = {/Users/loos/Zotero/storage/48QYYQAM/Li et al. - 2014 - First order nonadiabatic coupling matrix elements .pdf},
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Issn = {0021-9606, 1089-7690},
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Journal = {J. Chem. Phys.},
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Language = {en},
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Month = dec,
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Number = {24},
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Pages = {244105},
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Shorttitle = {First Order Nonadiabatic Coupling Matrix Elements between Excited States},
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Title = {First Order Nonadiabatic Coupling Matrix Elements between Excited States: {{Implementation}} and Application at the {{TD}}-{{DFT}} and Pp-{{TDA}} Levels},
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Volume = {141},
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Year = {2014},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.4903986}}
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@article{Ou_2015,
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Author = {Ou, Qi and Bellchambers, Gregory D. and Furche, Filipp and Subotnik, Joseph E.},
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Date-Modified = {2018-07-08 13:37:50 +0000},
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Doi = {10.1063/1.4906941},
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File = {/Users/loos/Zotero/storage/8YBF69YK/Ou et al. - 2015 - First-order derivative couplings between excited s.pdf},
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Issn = {0021-9606, 1089-7690},
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Journal = {J. Chem. Phys.},
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Language = {en},
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Month = feb,
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Number = {6},
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Pages = {064114},
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Title = {First-Order Derivative Couplings between Excited States from Adiabatic {{TDDFT}} Response Theory},
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Volume = {142},
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Year = {2015},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.4906941}}
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@article{Zhang_2015,
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Author = {Zhang, Xing and Herbert, John M.},
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Date-Modified = {2018-07-08 13:37:50 +0000},
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Doi = {10.1063/1.4907376},
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File = {/Users/loos/Zotero/storage/DHB7LEFQ/Zhang and Herbert - 2015 - Analytic derivative couplings in time-dependent de.pdf},
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Issn = {0021-9606, 1089-7690},
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Journal = {J. Chem. Phys.},
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Language = {en},
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Month = feb,
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Number = {6},
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Pages = {064109},
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Shorttitle = {Analytic Derivative Couplings in Time-Dependent Density Functional Theory},
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Title = {Analytic Derivative Couplings in Time-Dependent Density Functional Theory: {{Quadratic}} Response Theory versus Pseudo-Wavefunction Approach},
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Volume = {142},
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Year = {2015},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.4907376}}
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Author = {Di Sabatino, Stefano and Berger, J. A. and Reining, Lucia and Romaniello, Pina},
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Journal = {Physical Review B},
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Language = {en},
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Month = oct,
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Number = {15},
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Pages = {155141},
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Shorttitle = {Photoemission Spectra from Reduced Density Matrices},
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Title = {Photoemission Spectra from Reduced Density Matrices: {{The}} Band Gap in Strongly Correlated Systems},
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Year = {2016},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.94.155141}}
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Author = {Di Sabatino,S. and Berger,J. A. and Reining,L. and Romaniello,P.},
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Title = {Reduced density-matrix functional theory: Correlation and spectroscopy},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.4926327}}
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Abstract = {The performance of the Bethe-Salpeter equation (BSE) approach for the first-principles computation of singlet and triplet excitation energies of small organic, closed-shell molecules has been assessed with respect to the quasiparticle energies used on input, obtained at various levels of GW theory. In the corresponding GW computations, quasiparticle energies have been computed for all orbital levels by means of using full spectral functions. The assessment reveals that, for valence excited states, quasiparticle energies obtained at the levels of eigenvalue-only self-consistent (evGW) or quasiparticle self-consistent theory (qsGW) are required to obtain results of comparable accuracy as in timedependent density-functional theory (TDDFT) using a hybrid functional such as PBE0. In contrast to TDDFT, however, the BSE approach performs well not only for valence excited states but also for excited states with Rydberg or charge-transfer character. To demonstrate the applicability of the BSE approach, computation times are reported for a set of aromatic hydrocarbons. Furthermore, examples of computations of ordinary photoabsorption and electronic circular dichroism spectra are presented for (C60)2 and C84, respectively.},
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Author = {Gui, Xin and Holzer, Christof and Klopper, Wim},
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Doi = {10.1021/acs.jctc.8b00014},
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File = {/Users/loos/Zotero/storage/IUX26JSD/Gui et al. - 2018 - Accuracy Assessment of iGWi Starting Points f.pdf},
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Issn = {1549-9618, 1549-9626},
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Journal = {J. Chem. Theory Comput.},
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Language = {en},
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Month = apr,
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Number = {4},
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Pages = {2127-2136},
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Title = {Accuracy {{Assessment}} of {{{\emph{GW}}}} {{Starting Points}} for {{Calculating Molecular Excitation Energies Using}} the {{Bethe}}\textendash{{Salpeter Formalism}}},
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Volume = {14},
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Year = {2018},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00014}}
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Journal = {arXiv},
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Pages = {1805.00043},
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Title = {On The Relation Between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation},
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Year = {2018}}
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Journal = {The Journal of Chemical Physics},
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Pages = {134105},
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Title = {Unphysical Divergences in Response Theory},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.4963749}}
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Title = {Benchmark of GW Approaches for the GW100 Test Set},
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Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.8b00260}}
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Journal = {J. Chem. Phys.},
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Language = {en},
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Author = {Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier},
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Journal = {J. Chem. Theory Comput.},
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Language = {en},
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Month = jul,
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Number = {7},
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Pages = {3290-3304},
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Title = {Benchmarking the {{Bethe}}\textendash{}{{Salpeter Formalism}} on a {{Standard Organic Molecular Set}}},
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Year = {2015},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00304}}
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Author = {Silva-Junior, Mario R. and Schreiber, Marko and Sauer, Stephan P. A. and Thiel, Walter},
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Date-Modified = {2018-04-23 07:38:41 +0000},
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Doi = {10.1063/1.3499598},
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Issn = {0021-9606, 1089-7690},
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Journal = {J. Chem. Phys.},
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Language = {en},
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Month = nov,
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Number = {17},
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Pages = {174318},
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Shorttitle = {Benchmarks of Electronically Excited States},
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Title = {Benchmarks of Electronically Excited States: {{Basis}} Set Effects on {{CASPT2}} Results},
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Volume = {133},
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Year = {2010},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.3499598}}
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Author = {Silva-Junior, Mario R. and Sauer, Stephan P.A. and Schreiber, Marko and Thiel, Walter},
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Doi = {10.1080/00268970903549047},
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Issn = {0026-8976, 1362-3028},
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Journal = {Mol. Phys.},
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Language = {en},
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Month = feb,
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Number = {3-4},
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Pages = {453-465},
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Shorttitle = {Basis Set Effects on Coupled Cluster Benchmarks of Electronically Excited States},
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Title = {Basis Set Effects on Coupled Cluster Benchmarks of Electronically Excited States: {{CC3}}, {{CCSDR}}(3) and {{CC2}}},
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Volume = {108},
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Year = {2010},
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Bdsk-Url-1 = {https://doi.org/10.1080/00268970903549047}}
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@article{Dolgounitcheva_2016,
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Author = {Dolgounitcheva, O. and D{\'\i}az-Tinoco, Manuel and Zakrzewski, V. G. and Richard, Ryan M. and Marom, Noa and Sherrill, C. David and Ortiz, J. V.},
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Date-Added = {2018-04-22 16:22:34 +0000},
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Date-Modified = {2018-04-22 16:22:34 +0000},
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Doi = {10.1021/acs.jctc.5b00872},
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Issn = {1549-9618, 1549-9626},
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Journal = {J. Chem. Theory Comput.},
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Language = {en},
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Month = feb,
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Number = {2},
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Pages = {627-637},
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Shorttitle = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules IV}}},
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Title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules IV}}: {{Electron}}-{{Propagator Methods}}},
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Volume = {12},
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Year = {2016},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00872}}
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@article{Gallandi_2016,
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Author = {Gallandi, Lukas and Marom, Noa and Rinke, Patrick and K{\"o}rzd{\"o}rfer, Thomas},
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Date-Added = {2018-04-22 16:22:34 +0000},
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Date-Modified = {2018-04-22 16:22:34 +0000},
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Doi = {10.1021/acs.jctc.5b00873},
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Issn = {1549-9618, 1549-9626},
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Journal = {J. Chem. Theory Comput.},
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Language = {en},
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Month = feb,
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Number = {2},
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Pages = {605-614},
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Shorttitle = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules II}}},
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Title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules II}}: {{Non}}-{{Empirically Tuned Long}}-{{Range Corrected Hybrid Functionals}}},
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Volume = {12},
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Year = {2016},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00873}}
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@article{Knight_2016,
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Author = {Knight, Joseph W. and Wang, Xiaopeng and Gallandi, Lukas and Dolgounitcheva, Olga and Ren, Xinguo and Ortiz, J. Vincent and Rinke, Patrick and K{\"o}rzd{\"o}rfer, Thomas and Marom, Noa},
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Date-Added = {2018-04-22 16:22:34 +0000},
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Date-Modified = {2018-04-22 16:22:34 +0000},
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Doi = {10.1021/acs.jctc.5b00871},
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Issn = {1549-9618, 1549-9626},
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Journal = {J. Chem. Theory Comput.},
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Language = {en},
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Month = feb,
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Number = {2},
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Pages = {615-626},
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Shorttitle = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules III}}},
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Title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules III}}: {{A Benchmark}} of {{{\emph{GW}}}} {{Methods}}},
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Volume = {12},
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Year = {2016},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00871}}
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@article{Maggio_2017,
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Author = {Maggio, Emanuele and Liu, Peitao and {van Setten}, Michiel J. and Kresse, Georg},
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Date-Added = {2018-04-22 16:22:34 +0000},
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Date-Modified = {2018-04-22 16:22:34 +0000},
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Doi = {10.1021/acs.jctc.6b01150},
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Issn = {1549-9618, 1549-9626},
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Journal = {J. Chem. Theory Comput.},
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Language = {en},
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Month = feb,
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Number = {2},
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Pages = {635-648},
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Shorttitle = {{{{\emph{GW}}}} 100},
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Title = {{{{\emph{GW}}}} 100: {{A Plane Wave Perspective}} for {{Small Molecules}}},
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Volume = {13},
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Year = {2017},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b01150}}
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@article{Richard_2016,
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Author = {Richard, Ryan M. and Marshall, Michael S. and Dolgounitcheva, O. and Ortiz, J. V. and Br{\'e}das, Jean-Luc and Marom, Noa and Sherrill, C. David},
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Date-Added = {2018-04-22 16:22:34 +0000},
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Date-Modified = {2018-04-22 16:22:34 +0000},
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Issn = {1549-9618, 1549-9626},
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Journal = {J. Chem. Theory Comput.},
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Language = {en},
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Month = feb,
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Number = {2},
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Pages = {595-604},
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Title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules I}}. {{Reference Data}} at the {{CCSD}}({{T}}) {{Complete Basis Set Limit}}},
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Volume = {12},
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Year = {2016},
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Abstract = {"The Green's function method is one of the most powerful and versatile formalisms in physics, and its nonequilibrium version has proved invaluable in many research fields. This book provides a unique, self-contained introduction to nonequilibrium many-body theory. Starting with basic quantum mechanics, the authors introduce the equilibrium and nonequilibrium Green's function formalisms within a unified framework called the contour formalism. The physical content of the contour Green's functions and the diagrammatic expansions are explained with a focus on the time-dependent aspect. Every result is derived step-by-step, critically discussed and then applied to different physical systems, ranging from molecules and nanostructures to metals and insulators. With an abundance of illustrative examples, this accessible book is ideal for graduate students and researchers who are interested in excited state properties of matter and nonequilibrium physics"--},
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Keywords = {Many-body problem,Quantum theory,Green's functions,Mathematics,SCIENCE / Physics},
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Author = {Pavo{\v s}evi{\'c}, Fabijan and Peng, Chong and Ortiz, J. V. and Valeev, Edward F.},
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Shorttitle = {Communication},
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Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.5000916}}
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Author = {Peng, Degao and Steinmann, Stephan N. and {van Aggelen}, Helen and Yang, Weitao},
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Title = {Equivalence of Particle-Particle Random Phase Approximation Correlation Energy and Ladder-Coupled-Cluster Doubles},
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Volume = {139},
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Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4820556}}
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Author = {Adrian Stan and Pina Romaniello and Santiago Rigamonti and Lucia Reining and J A Berger},
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Title = {Unphysical and physical solutions in many-body theories: from weak to strong correlation},
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Year = {2015},
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Bdsk-Url-1 = {https://doi.org/10.1088/1367-2630/17/9/093045}}
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Author = {Walter Tarantino and Bernardo S Mendoza and Pina Romaniello and J A Berger and Lucia Reining},
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Journal = {J. Phys.: Condensed Matter},
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Pages = {135602},
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Title = {Many-body perturbation theory and non-perturbative approaches: screened interaction as the key ingredient},
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Year = {2018}}
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Author = {Romaniello,P. and Sangalli,D. and Berger,J. A. and Sottile,F. and Molinari,L. G. and Reining,L. and Onida,G.},
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Title = {Double excitations in finite systems},
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Year = {2009},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.3065669}}
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Author = {Kozik, Evgeny and Ferrero, Michel and Georges, Antoine},
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Doi = {10.1103/PhysRevLett.114.156402},
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Issue = {15},
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Journal = {Phys. Rev. Lett.},
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Month = {Apr},
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Numpages = {5},
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Pages = {156402},
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Publisher = {American Physical Society},
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Title = {Nonexistence of the Luttinger-Ward Functional and Misleading Convergence of Skeleton Diagrammatic Series for Hubbard-Like Models},
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Volume = {114},
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Year = {2015},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.114.156402}}
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Author = {Sch\"afer, T. and Rohringer, G. and Gunnarsson, O. and Ciuchi, S. and Sangiovanni, G. and Toschi, A.},
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Journal = {Phys. Rev. Lett.},
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Month = {Jun},
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Numpages = {5},
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Pages = {246405},
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Publisher = {American Physical Society},
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Title = {Divergent Precursors of the Mott-Hubbard Transition at the Two-Particle Level},
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Volume = {110},
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Year = {2013},
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Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.110.246405}}
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Author = {Sch\"afer, T. and Ciuchi, S. and Wallerberger, M. and Thunstr\"om, P. and Gunnarsson, O. and Sangiovanni, G. and Rohringer, G. and Toschi, A.},
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Month = {Dec},
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Numpages = {25},
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Pages = {235108},
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Publisher = {American Physical Society},
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Title = {Nonperturbative landscape of the Mott-Hubbard transition: Multiple divergence lines around the critical endpoint},
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||
Url = {https://link.aps.org/doi/10.1103/PhysRevB.94.235108},
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Volume = {94},
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Year = {2016},
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.94.235108},
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Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.94.235108}}
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@article{Rossi_2015,
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||
Abstract = {Recently, Kozik, Ferrero and Georges discovered numerically that for a family of fundamental models of interacting fermions, the self-energy ##IMG## [http://ej.iop.org/images/1751-8121/48/48/485202/jpaaa05f8ieqn1.gif] {${\rm{\Sigma }}[G]$} is a multi-valued functional of the fully dressed single-particle propagator G , and that the skeleton diagrammatic series ##IMG## [http://ej.iop.org/images/1751-8121/48/48/485202/jpaaa05f8ieqn2.gif] {${{\rm{\Sigma }}}_{{\rm{bold}}}[G]$} converges to the wrong branch above a critical interaction strength. We consider the zero space-time dimensional case, where the same mathematical phenomena appear from elementary algebra. We also find a similar phenomenology for the fully bold formalism built on the fully dressed single-particle propagator and pair propagator.},
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Author = {Riccardo Rossi and F{\'e}lix Werner},
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Date-Modified = {2018-07-18 13:15:08 +0000},
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Journal = {J. Phys. A: Math. Theor.},
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Number = {48},
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Pages = {485202},
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Title = {Skeleton series and multivaluedness of the self-energy functional in zero space-time dimensions},
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Url = {http://stacks.iop.org/1751-8121/48/i=48/a=485202},
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Volume = {48},
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Year = {2015},
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Bdsk-Url-1 = {http://stacks.iop.org/1751-8121/48/i=48/a=485202}}
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Author = {Gunnarsson, O. and Rohringer, G. and Sch\"afer, T. and Sangiovanni, G. and Toschi, A.},
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Numpages = {5},
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Pages = {056402},
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Publisher = {American Physical Society},
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Title = {Breakdown of Traditional Many-Body Theories for Correlated Electrons},
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Url = {https://link.aps.org/doi/10.1103/PhysRevLett.119.056402},
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Volume = {119},
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Year = {2017},
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.119.056402},
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Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.119.056402}}
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Pages = {4510--4513},
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Publisher = {American Physical Society},
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Title = {Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors},
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Pages = {2312--2315},
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Publisher = {American Physical Society},
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Title = {Electron-Hole Excitations in Semiconductors and Insulators},
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Pages = {4514--4517},
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Publisher = {American Physical Society},
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Title = {Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation},
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Url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4514},
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Volume = {80},
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Year = {1998},
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4514},
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Pages = {4413--4416},
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Publisher = {American Physical Society},
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Title = {Ab Initio Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening},
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Pages = {241405},
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Publisher = {American Physical Society},
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Title = {Excited States of Biological Chromophores Studied Using Many-Body Perturbation Theory: Effects of Resonant-Antiresonant Coupling and Dynamical Screening},
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Url = {https://link.aps.org/doi/10.1103/PhysRevB.80.241405},
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Volume = {80},
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Year = {2009},
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.80.241405},
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Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.80.241405}}
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Author = {Puschnig, Peter and Ambrosch-Draxl, Claudia},
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Numpages = {4},
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Pages = {056405},
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Publisher = {American Physical Society},
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Title = {Suppression of Electron-Hole Correlations in 3D Polymer Materials},
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Url = {https://link.aps.org/doi/10.1103/PhysRevLett.89.056405},
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Volume = {89},
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Year = {2002},
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.89.056405},
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Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.89.056405}}
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Author = {Tiago, Murilo L. and Northrup, John E. and Louie, Steven G.},
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Issue = {11},
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Journal = {Phys. Rev. B},
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Numpages = {6},
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Pages = {115212},
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Publisher = {American Physical Society},
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Title = {Ab Initio Calculation of the Electronic and Optical Properties of Solid Pentacene},
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Url = {https://link.aps.org/doi/10.1103/PhysRevB.67.115212},
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Volume = {67},
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Year = {2003},
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.67.115212},
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Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.67.115212}}
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Author = {Tiago, Murilo L. and Kent,P. R. C. and Hood,Randolph Q. and Reboredo,Fernando A.},
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Pages = {084311},
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Title = {Neutral and charged excitations in carbon fullerenes from first-principles many-body theories},
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Volume = {129},
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Year = {2008},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.2973627}}
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Author = {Sai, Na and Tiago, Murilo L. and Chelikowsky, James R. and Reboredo, Fernando A.},
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Date-Modified = {2020-01-07 22:20:02 +0100},
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Doi = {10.1103/PhysRevB.77.161306},
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Issue = {16},
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Journal = {Phys. Rev. B},
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Month = {Apr},
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Numpages = {4},
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Pages = {161306},
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Publisher = {American Physical Society},
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Title = {Optical spectra and exchange-correlation effects in molecular crystals},
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Volume = {77},
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Year = {2008},
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.77.161306},
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Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.77.161306}}
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@article{Palumno_2009,
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Author = {Palummo,Maurizia and Hogan,Conor and Sottile,Francesco and Bagal\'{a},Paolo and Rubio,Angel},
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Date-Modified = {2020-02-05 20:46:22 +0100},
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Doi = {10.1063/1.3204938},
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Journal = {J. Chem. Phys.},
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Number = {8},
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Pages = {084102},
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Title = {Ab Initio Electronic and Optical Spectra of Free-Base Porphyrins: The Role of Electronic Correlation},
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Volume = {131},
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Year = {2009},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.3204938}}
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Author = {Rocca,Dario and Lu,Deyu and Galli,Giulia},
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Date-Modified = {2020-02-05 20:46:55 +0100},
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Doi = {10.1063/1.3494540},
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Journal = {J. Chem. Phys.},
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Number = {16},
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Pages = {164109},
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Title = {Ab Initio Calculations of Optical Absorption Spectra: Solution of the Bethe--Salpeter Equation Within Density Matrix Perturbation Theory},
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Volume = {133},
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Year = {2010},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.3494540}}
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@article{Sharifzadeh_2012,
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Author = {Sharifzadeh, Sahar and Biller, Ariel and Kronik, Leeor and Neaton, Jeffrey B.},
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Date-Modified = {2020-02-05 20:47:34 +0100},
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Doi = {10.1103/PhysRevB.85.125307},
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Issue = {12},
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Journal = {Phys. Rev. B},
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Month = {Mar},
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Numpages = {11},
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Pages = {125307},
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Publisher = {American Physical Society},
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Title = {Quasiparticle and Optical Spectroscopy of the Organic Semiconductors Pentacene and PTCDA From First Principles},
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Url = {https://link.aps.org/doi/10.1103/PhysRevB.85.125307},
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||
Volume = {85},
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Year = {2012},
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.85.125307},
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Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.85.125307}}
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Author = {Cudazzo, Pierluigi and Gatti, Matteo and Rubio, Angel},
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Date-Modified = {2020-02-05 20:47:56 +0100},
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Doi = {10.1103/PhysRevB.86.195307},
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