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Pierre-Francois Loos a77310d625 Initial commit by T2
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%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2018-10-02 12:32:44 +0200
%% Saved with string encoding Unicode (UTF-8)
@article{Bernardi_1990,
Author = {Bernardi, Fernando and De, Sushovan and Olivucci, Massimo and Robb, Michael A.},
Date-Added = {2018-10-02 12:26:15 +0200},
Date-Modified = {2018-10-02 12:26:15 +0200},
Doi = {10.1021/ja00161a013},
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Bdsk-Url-1 = {https://doi.org/10.1021/ja00161a013}}
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Date-Added = {2018-10-02 12:26:15 +0200},
Date-Modified = {2018-10-02 12:26:15 +0200},
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Date-Added = {2018-10-02 12:26:15 +0200},
Date-Modified = {2018-10-02 12:26:15 +0200},
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Title = {Toward a {{Mechanistic Understanding}} of the {{Photochromism}} of {{Dimethyldihydropyrenes}}},
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Date-Added = {2018-10-02 12:26:15 +0200},
Date-Modified = {2018-10-02 12:32:24 +0200},
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Publisher = {{VCH}},
Title = {Excited States and Photochemistry of Organic Molecules},
Year = {1995}}
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Author = {Olivucci, Massimo},
Date-Added = {2018-10-02 12:26:15 +0200},
Date-Modified = {2018-10-02 12:32:44 +0200},
Isbn = {978-0-08-045519-8},
Note = {OCLC: 800555856},
Publisher = {{Elsevier Science}},
Title = {Computational Photochemistry},
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Date-Added = {2018-10-02 12:26:15 +0200},
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Publisher = {{John Wiley \& Sons, Inc.}},
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Bdsk-Url-1 = {https://doi.org/10.1002/9780470125922.ch2}}
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Date-Added = {2018-09-27 15:34:23 +0200},
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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 = {{{MRCI}} Study on Spectroscopic and Molecular Properties of {{B}} {\textsuperscript{1}} {{$\Delta$}} {\textsubscript{g}} , , {{C}} {\textsuperscript{1}} {{$\Pi$}} {\textsubscript{g}} , , and 1 {\textsuperscript{1}} {{$\Delta$}} {\textsubscript{u}} Electronic States of the {{C}} {\textsubscript{2}} Radical},
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Volume = {94},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.94.012511}}
@article{Alam_2017,
Author = {Alam, Md. Mehboob and Deur, Killian and Knecht, Stefan and Fromager, Emmanuel},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1063/1.4999825},
File = {/Users/loos/Zotero/storage/88W42T88/Alam et al. - 2017 - Combining extrapolation with ghost interaction cor.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {20},
Pages = {204105},
Title = {Combining Extrapolation with Ghost Interaction Correction in Range-Separated Ensemble Density Functional Theory for Excited States},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4999825}}
@article{Deur_2017,
Author = {Deur, Killian and Mazouin, Laurent and Fromager, Emmanuel},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1103/PhysRevB.95.035120},
File = {/Users/loos/Zotero/storage/966B9AIB/Deur et al. - 2017 - Exact ensemble density functional theory for excit.pdf},
Issn = {2469-9950, 2469-9969},
Journal = {Phys. Rev. B},
Language = {en},
Month = jan,
Number = {3},
Shorttitle = {Exact Ensemble Density Functional Theory for Excited States in a Model System},
Title = {Exact Ensemble Density Functional Theory for Excited States in a Model System: {{Investigating}} the Weight Dependence of the Correlation Energy},
Volume = {95},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.95.035120}}
@article{Deur_2018,
Abstract = {Gross\textendash{}Oliveira\textendash{}Kohn density-functional theory (GOK-DFT) is an extension of DFT to excited states where the basic variable is the ensemble density, i.e. the weighted sum of ground- and excitedstate densities. The ensemble energy (i.e. the weighted sum of ground- and excited-state energies) can be obtained variationally as a functional of the ensemble density. Like in DFT, the key ingredient to model in GOK-DFT is the exchange-correlation functional. Developing density-functional approximations (DFAs) for ensembles is a complicated task as both density and weight dependencies should in principle be reproduced. In a recent paper [Phys. Rev. B 95, 035120 (2017)], the authors applied exact GOK-DFT to the simple but nontrivial Hubbard dimer in order to investigate (numerically) the importance of weight dependence in the calculation of excitation energies. In this work, we derive analytical DFAs for various density and correlation regimes by means of a Legendre\textendash{}Fenchel transform formalism. Both functional and density driven errors are evaluated for each DFA. Interestingly, when the ensemble exact-exchange-only functional is used, these errors can be large, in particular if the dimer is symmetric, but they cancel each other so that the excitation energies obtained by linear interpolation are always accurate, even in the strongly correlated regime.},
Archiveprefix = {arXiv},
Author = {Deur, Killian and Mazouin, Laurent and Senjean, Bruno and Fromager, Emmanuel},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1140/epjb/e2018-90124-7},
Eprint = {1803.00291},
Eprinttype = {arxiv},
File = {/Users/loos/Zotero/storage/2398CIXN/Deur et al. - 2018 - Exploring weight-dependent density-functional appr.pdf},
Issn = {1434-6028, 1434-6036},
Journal = {Eur. Phys. J. B},
Keywords = {Physics - Chemical Physics,Condensed Matter - Strongly Correlated Electrons},
Language = {en},
Month = jul,
Number = {7},
Title = {Exploring Weight-Dependent Density-Functional Approximations for Ensembles in the {{Hubbard}} Dimer},
Volume = {91},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90124-7}}
@article{Gould_,
Author = {Gould, Tim and Pittalis, Stefano},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
File = {/Users/loos/Zotero/storage/R2I9XXUN/Gould and Pittalis - Correlation energies of many-electron ensembles ar.pdf},
Language = {en},
Pages = {5},
Title = {Correlation Energies of Many-Electron Ensembles Are More than the Sum of Their Parts}}
@article{Gould_2013,
Author = {Gould, Tim and Dobson, John F.},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1063/1.4773284},
File = {/Users/loos/Zotero/storage/IGEZZ6JP/Gould and Dobson - 2013 - The flexible nature of exchange, correlation, and .pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jan,
Number = {1},
Pages = {014103},
Shorttitle = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics},
Title = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics: {{Resolving}} ``Delocalization'' Errors in a ``Correlation Free'' Density Functional},
Volume = {138},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4773284}}
@article{Gould_2014,
Author = {Gould, Tim and Toulouse, Julien},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1103/PhysRevA.90.050502},
File = {/Users/loos/Zotero/storage/QIMXFUQN/Gould and Toulouse - 2014 - Kohn-Sham potentials in exact density-functional t.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = nov,
Number = {5},
Title = {Kohn-{{Sham}} Potentials in Exact Density-Functional Theory at Noninteger Electron Numbers},
Volume = {90},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.90.050502}}
@article{Gould_2017,
Author = {Gould, Tim and Pittalis, Stefano},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1103/PhysRevLett.119.243001},
File = {/Users/loos/Zotero/storage/PJUSVVIV/Gould and Pittalis - 2017 - Hartree and Exchange in Ensemble Density Functiona.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = dec,
Number = {24},
Shorttitle = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}},
Title = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}: {{Avoiding}} the {{Nonuniqueness Disaster}}},
Volume = {119},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.119.243001}}
@article{Gould_2018,
Author = {Gould, Tim and Kronik, Leeor and Pittalis, Stefano},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1063/1.5022832},
File = {/Users/loos/Zotero/storage/C5DEDGG2/Gould et al. - 2018 - Charge transfer excitations from exact and approxi.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {17},
Pages = {174101},
Title = {Charge Transfer Excitations from Exact and Approximate Ensemble {{Kohn}}-{{Sham}} Theory},
Volume = {148},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5022832}}
@article{Pastorczak_2013,
Author = {Pastorczak, Ewa and Gidopoulos, Nikitas I. and Pernal, Katarzyna},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1103/PhysRevA.87.062501},
File = {/Users/loos/Zotero/storage/2VX2RRKC/Pastorczak et al. - 2013 - Calculation of electronic excited states of molecu.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = jun,
Number = {6},
Title = {Calculation of Electronic Excited States of Molecules Using the {{Helmholtz}} Free-Energy Minimum Principle},
Volume = {87},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.87.062501}}
@article{Pastorczak_2014,
Author = {Pastorczak, Ewa and Pernal, Katarzyna},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1063/1.4866998},
File = {/Users/loos/Zotero/storage/9ULW7BMS/Pastorczak and Pernal - 2014 - Ensemble density variational methods with self- an.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {18A514},
Title = {Ensemble Density Variational Methods with Self- and Ghost-Interaction-Corrected Functionals},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4866998}}
@article{Pittalis_2006,
Author = {Pittalis, S. and Kurth, S. and Gross, E. K. U.},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1063/1.2338038},
File = {/Users/loos/Zotero/storage/P4WGHT2E/Pittalis et al. - 2006 - On the degeneracy of atomic states within exact-ex.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {8},
Pages = {084105},
Title = {On the Degeneracy of Atomic States within Exact-Exchange (Spin-) Density Functional Theory},
Volume = {125},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2338038}}
@article{Pittalis_2006a,
Author = {Pittalis, S. and Kurth, S. and Gross, E. K. U.},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1063/1.2338038},
File = {/Users/loos/Zotero/storage/39BBXFZZ/Pittalis et al. - 2006 - On the degeneracy of atomic states within exact-ex.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {8},
Pages = {084105},
Title = {On the Degeneracy of Atomic States within Exact-Exchange (Spin-) Density Functional Theory},
Volume = {125},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2338038}}
@article{Senjean_2015,
Author = {Senjean, Bruno and Knecht, Stefan and Jensen, Hans J\o{}rgen Aa. and Fromager, Emmanuel},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1103/PhysRevA.92.012518},
File = {/Users/loos/Zotero/storage/IC928IFM/Senjean et al. - 2015 - Linear interpolation method in ensemble Kohn-Sham .pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = jul,
Number = {1},
Title = {Linear Interpolation Method in Ensemble {{Kohn}}-{{Sham}} and Range-Separated Density-Functional Approximations for Excited States},
Volume = {92},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.92.012518}}
@article{Senjean_2015a,
Author = {Senjean, Bruno and Knecht, Stefan and Jensen, Hans J\o{}rgen Aa. and Fromager, Emmanuel},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1103/PhysRevA.92.012518},
File = {/Users/loos/Zotero/storage/22B3VYTT/Senjean et al. - 2015 - Linear interpolation method in ensemble Kohn-Sham .pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = jul,
Number = {1},
Title = {Linear Interpolation Method in Ensemble {{Kohn}}-{{Sham}} and Range-Separated Density-Functional Approximations for Excited States},
Volume = {92},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.92.012518}}
@article{Senjean_2016,
Author = {Senjean, Bruno and Hedeg\aa{}rd, Erik D. and Alam, Md. Mehboob and Knecht, Stefan and Fromager, Emmanuel},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1080/00268976.2015.1119902},
File = {/Users/loos/Zotero/storage/B4S5PIVV/Senjean et al. - 2016 - Combining linear interpolation with extrapolation .pdf},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = apr,
Number = {7-8},
Pages = {968-981},
Title = {Combining Linear Interpolation with Extrapolation Methods in Range-Separated Ensemble Density Functional Theory},
Volume = {114},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2015.1119902}}
@article{Senjean_2018,
Author = {Senjean, Bruno and Fromager, Emmanuel},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1103/PhysRevA.98.022513},
File = {/Users/loos/Zotero/storage/XHIRK2VF/Senjean and Fromager - 2018 - Unified formulation of fundamental and optical gap.pdf},
Issn = {2469-9926, 2469-9934},
Journal = {Phys. Rev. A},
Language = {en},
Month = aug,
Number = {2},
Title = {Unified Formulation of Fundamental and Optical Gap Problems in Density-Functional Theory for Ensembles},
Volume = {98},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.98.022513}}
@article{Yang_2013a,
Author = {Yang, Weitao and {Mori-S\'anchez}, Paula and Cohen, Aron J.},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1063/1.4817183},
File = {/Users/loos/Zotero/storage/FXN44KXZ/Yang et al. - 2013 - Extension of many-body theory and approximate dens.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {10},
Pages = {104114},
Title = {Extension of Many-Body Theory and Approximate Density Functionals to Fractional Charges and Fractional Spins},
Volume = {139},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4817183}}
@article{Yang_2014,
Author = {Yang, Zeng-hui and Trail, John R. and {Pribram-Jones}, Aurora and Burke, Kieron and Needs, Richard J. and Ullrich, Carsten A.},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1103/PhysRevA.90.042501},
File = {/Users/loos/Zotero/storage/432NXITC/Yang et al. - 2014 - Exact and approximate Kohn-Sham potentials in ense.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = oct,
Number = {4},
Title = {Exact and Approximate {{Kohn}}-{{Sham}} Potentials in Ensemble Density-Functional Theory},
Volume = {90},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.90.042501}}
@article{Yang_2017,
Author = {Yang, Zeng-hui and {Pribram-Jones}, Aurora and Burke, Kieron and Ullrich, Carsten A.},
Date-Added = {2018-09-26 15:58:34 +0200},
Date-Modified = {2018-09-26 15:58:34 +0200},
Doi = {10.1103/PhysRevLett.119.033003},
File = {/Users/loos/Zotero/storage/6UU7W786/Yang et al. - 2017 - Direct Extraction of Excitation Energies from Ense.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = jul,
Number = {3},
Title = {Direct {{Extraction}} of {{Excitation Energies}} from {{Ensemble Density}}-{{Functional Theory}}},
Volume = {119},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.119.033003}}
@article{Angeli_2001a,
Author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul},
Date-Added = {2018-09-26 15:37:03 +0200},
Date-Modified = {2018-09-26 15:37:03 +0200},
Doi = {10.1016/S0009-2614(01)01303-3},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = dec,
Number = {3-4},
Pages = {297-305},
Shorttitle = {N-Electron Valence State Perturbation Theory},
Title = {N-Electron Valence State Perturbation Theory: A Fast Implementation of the Strongly Contracted Variant},
Volume = {350},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(01)01303-3}}
@article{Angeli_2001b,
Author = {Angeli, C. and Cimiraglia, R. and Evangelisti, S. and Leininger, T. and Malrieu, J.-P.},
Date-Added = {2018-09-26 15:37:03 +0200},
Date-Modified = {2018-09-26 15:37:03 +0200},
Doi = {10.1063/1.1361246},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jun,
Number = {23},
Pages = {10252-10264},
Title = {Introduction of {\emph{n}} -Electron Valence States for Multireference Perturbation Theory},
Volume = {114},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1361246}}
@article{Angeli_2002,
Author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul},
Date-Added = {2018-09-26 15:37:03 +0200},
Date-Modified = {2018-09-26 15:37:03 +0200},
Doi = {10.1063/1.1515317},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {20},
Pages = {9138-9153},
Shorttitle = {{\emph{N}} -Electron Valence State Perturbation Theory},
Title = {{\emph{N}} -Electron Valence State Perturbation Theory: {{A}} Spinless Formulation and an Efficient Implementation of the Strongly Contracted and of the Partially Contracted Variants},
Volume = {117},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1515317}}
@article{Theophilou_1979,
Abstract = {In this paper it is shown that the density can be used as the basic variable for calculating the properties of excited states. The correspondence is not between an eigenstate and its density, as is the case with the ground state, but between the subspace spanned by the number of lowest-energy eigenstates and the sum of their densities. An extension of the Hohenberg-Kohn-Sham theory for excited states has also been developed. The equations derived are similar in form to those for the ground-state density but the interpretation is different. The lowest-order approximation of the present theory coincides with Slater's `transition-state' theory.},
Author = {Theophilou, A K},
Date-Added = {2018-09-26 14:35:37 +0200},
Date-Modified = {2018-09-26 14:35:37 +0200},
Doi = {10.1088/0022-3719/12/24/013},
File = {/Users/loos/Zotero/storage/BKC3FYW9/Theophilou - 1979 - The energy density functional formalism for excite.pdf},
Issn = {0022-3719},
Journal = {J. Phys. C},
Language = {en},
Month = dec,
Number = {24},
Pages = {5419-5430},
Title = {The Energy Density Functional Formalism for Excited States},
Volume = {12},
Year = {1979},
Bdsk-Url-1 = {https://doi.org/10.1088/0022-3719/12/24/013}}
@inbook{Filatov_2015b,
Abstract = {Ensemble density functional theory (DFT) is a novel time-independent formalism for obtaining excitation energies of many-body fermionic systems. A considerable advantage of ensemble DFT over the more common Kohn\textendash{}Sham (KS) DFT and time-dependent DFT formalisms is that it enables one to account for strong non-dynamic electron correlation in the ground and excited states of molecular systems in a transparent and accurate fashion. Despite its positive aspects, ensemble DFT has not so far found its way into the repertoire of methods of modern computational chemistry, probably because of the perceived lack of practically affordable implementations of the theory. The spin-restricted ensemble-referenced KS (REKS) method is perhaps the first computationally feasible implementation of the ideas behind ensemble DFT which enables one to describe accurately electronic transitions in a wide class of molecular systems, including strongly correlated molecules (biradicals, molecules undergoing bond breaking/formation), extended $\pi$-conjugated systems, donor\textendash{}acceptor charge transfer adducts, etc.},
Address = {Cham},
Author = {Filatov, Michael},
Booktitle = {Density-{{Functional Methods}} for {{Excited States}}},
Date-Added = {2018-09-26 14:34:12 +0200},
Date-Modified = {2018-09-26 14:53:40 +0200},
Doi = {10.1007/128_2015_630},
Editor = {Ferr\'e, Nicolas and Filatov, Michael and {Huix-Rotllant}, Miquel},
File = {/Users/loos/Zotero/storage/IL7CHRFF/Filatov - 2015 - Ensemble DFT Approach to Excited States of Strongl.pdf},
Isbn = {978-3-319-22080-2 978-3-319-22081-9},
Pages = {97-124},
Publisher = {{Springer International Publishing}},
Title = {Ensemble {{DFT Approach}} to {{Excited States}} of {{Strongly Correlated Molecular Systems}}},
Volume = {368},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1007/128_2015_630}}
@article{Filatov_2015c,
Author = {Filatov, Michael},
Date-Added = {2018-09-26 14:34:12 +0200},
Date-Modified = {2018-09-26 14:34:12 +0200},
Doi = {10.1002/wcms.1209},
File = {/Users/loos/Zotero/storage/5BSWZ5ZF/Filatov - 2015 - Spin-restricted ensemble-referenced Kohn-Sham meth.pdf},
Issn = {17590876},
Journal = {WIREs Comput. Mol. Sci.},
Language = {en},
Month = jan,
Number = {1},
Pages = {146-167},
Shorttitle = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method},
Title = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method: Basic Principles and Application to Strongly Correlated Ground and Excited States of Molecules},
Volume = {5},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1209}}
@article{Gross_1988,
Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
Date-Added = {2018-09-26 14:34:12 +0200},
Date-Modified = {2018-09-26 14:34:12 +0200},
Doi = {10.1103/PhysRevA.37.2809},
File = {/Users/loos/Zotero/storage/H33LDJJ6/Gross et al. - 1988 - Density-functional theory for ensembles of fractio.pdf},
Issn = {0556-2791},
Journal = {Phys. Rev. A},
Language = {en},
Month = apr,
Number = {8},
Pages = {2809-2820},
Title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{I}}. {{Basic}} Formalism},
Volume = {37},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2809}}
@article{Gross_1988a,
Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
Date-Added = {2018-09-26 14:34:12 +0200},
Date-Modified = {2018-09-26 14:34:12 +0200},
Doi = {10.1103/PhysRevA.37.2805},
File = {/Users/loos/Zotero/storage/24I8IUKS/Gross et al. - 1988 - Rayleigh-Ritz variational principle for ensembles .pdf},
Issn = {0556-2791},
Journal = {Phys. Rev. A},
Language = {en},
Month = apr,
Number = {8},
Pages = {2805-2808},
Title = {Rayleigh-{{Ritz}} Variational Principle for Ensembles of Fractionally Occupied States},
Volume = {37},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2805}}
@article{Kazaryan_2008,
Author = {Kazaryan, Andranik and Heuver, Jeroen and Filatov, Michael},
Date-Added = {2018-09-26 14:34:12 +0200},
Date-Modified = {2018-09-26 14:34:12 +0200},
Doi = {10.1021/jp8033837},
File = {/Users/loos/Zotero/storage/Z4NLZBMD/Kazaryan et al. - 2008 - Excitation Energies from Spin-Restricted Ensemble-.pdf},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = dec,
Number = {50},
Pages = {12980-12988},
Shorttitle = {Excitation {{Energies}} from {{Spin}}-{{Restricted Ensemble}}-{{Referenced Kohn}}-{{Sham Method}}},
Title = {Excitation {{Energies}} from {{Spin}}-{{Restricted Ensemble}}-{{Referenced Kohn}}-{{Sham Method}}: {{A State}}-{{Average Approach}} {\textsuperscript{\textdagger}}},
Volume = {112},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1021/jp8033837}}
@article{Oliveira_1988,
Author = {Oliveira, L. N. and Gross, E. K. U. and Kohn, W.},
Date-Added = {2018-09-26 14:34:12 +0200},
Date-Modified = {2018-09-26 14:34:12 +0200},
Doi = {10.1103/PhysRevA.37.2821},
File = {/Users/loos/Zotero/storage/2HMU9WUU/Oliveira et al. - 1988 - Density-functional theory for ensembles of fractio.pdf},
Issn = {0556-2791},
Journal = {Phys. Rev. A},
Language = {en},
Month = apr,
Number = {8},
Pages = {2821-2833},
Title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{II}}. {{Application}} to the {{He}} Atom},
Volume = {37},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2821}}
@article{Sagredo_2018,
Abstract = {The recent use of a new ensemble in density functional theory (DFT) to yield direct corrections to the Kohn-Sham transitions yields the elusive double excitations that are missed by time-dependent DFT with the standard adiabatic approximation. But accuracies are lower than for single excitations, and formal arguments suggest that direct corrections at the exchange level should not be sufficient. We show that in principle, EDFT with direct corrections can yield accurate doubles and explain the error in naive formal arguments about TDDFT. Exact calculations and analytic results on a simple model, the Hubbard dimer, illustrate the results, showing that the answer to the title question is typically yes.},
Archiveprefix = {arXiv},
Author = {Sagredo, Francisca and Burke, Kieron},
Date-Added = {2018-09-26 14:34:12 +0200},
Date-Modified = {2018-09-26 14:34:12 +0200},
Eprint = {1806.03392},
Eprinttype = {arxiv},
File = {/Users/loos/Zotero/storage/B6QDCHNZ/Sagredo and Burke - 2018 - Can ensemble density functional theory yield accur.pdf},
Journal = {arXiv:1806.03392 [physics]},
Keywords = {Physics - Chemical Physics},
Language = {en},
Month = jun,
Primaryclass = {physics},
Title = {Can Ensemble Density Functional Theory Yield Accurate Double Excitations?},
Year = {2018}}
@article{Boggio-Pasqua_2000,
Abstract = {Realistic analytical representations of the twelve lowest singlet and triplet electronic adiabatic potential energy curves of C2 molecule are given in this article. The corresponding electronic states are correlated with C atoms both in their 3P state. A new set of high level MRCI calculations coupled with a double many-body expansion analytical \textregistered{}tting based on the extended Hartree$\pm$Fock approximate correlation energy model have been used in this work. Using RKR data available in the literature, comparison is made between our results and RKR turning points concerning the four lowest singlet states X1Sg1, A1Pu, B1Dg and BH 1Sg1 of C2. The agreement is very satisfying. q 2000 Elsevier Science B.V. All rights reserved.},
Author = {{Boggio-Pasqua}, M. and Voronin, A.I. and Halvick, Ph. and Rayez, J.-C.},
Date-Added = {2018-09-26 14:24:04 +0200},
Date-Modified = {2018-09-26 14:24:04 +0200},
Doi = {10.1016/S0166-1280(00)00442-5},
File = {/Users/loos/Zotero/storage/8BP7KA4E/Boggio-Pasqua et al. - 2000 - Analytical representations of high level ab initio.pdf},
Issn = {01661280},
Journal = {Journal of Molecular Structure: THEOCHEM},
Language = {en},
Month = oct,
Number = {1-3},
Pages = {159-167},
Title = {Analytical Representations of High Level Ab Initio Potential Energy Curves of the {{C}} 2 Molecule},
Volume = {531},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1016/S0166-1280(00)00442-5}}
@article{Manathunga_2016,
Author = {Manathunga, Madushanka and Yang, Xuchun and Luk, Hoi Ling and Gozem, Samer and Frutos, Luis Manuel and Valentini, Alessio and Ferr\`e, Nicolas and Olivucci, Massimo},
Date-Added = {2018-09-26 14:18:42 +0200},
Date-Modified = {2018-09-26 14:18:42 +0200},
Doi = {10.1021/acs.jctc.5b00945},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = feb,
Number = {2},
Pages = {839-850},
Title = {Probing the {{Photodynamics}} of {{Rhodopsins}} with {{Reduced Retinal Chromophores}}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00945}}
@article{Schapiro_2014,
Author = {Schapiro, Igor and Neese, Frank},
Date-Added = {2018-09-26 14:18:42 +0200},
Date-Modified = {2018-09-26 14:18:42 +0200},
Doi = {10.1016/j.comptc.2014.04.002},
Issn = {2210271X},
Journal = {Comput. Theor. Chem.},
Language = {en},
Month = jul,
Pages = {84-98},
Shorttitle = {{{SORCI}} for Photochemical and Thermal Reaction Paths},
Title = {{{SORCI}} for Photochemical and Thermal Reaction Paths: {{A}} Benchmark Study},
Volume = {1040-1041},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1016/j.comptc.2014.04.002}}
@article{Tuna_2015,
Author = {Tuna, Deniz and Lefrancois, Daniel and Wola\'nski, \L{}ukasz and Gozem, Samer and Schapiro, Igor and Andruni\'ow, Tadeusz and Dreuw, Andreas and Olivucci, Massimo},
Date-Added = {2018-09-26 14:18:42 +0200},
Date-Modified = {2018-09-26 14:18:42 +0200},
Doi = {10.1021/acs.jctc.5b00022},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = dec,
Number = {12},
Pages = {5758-5781},
Title = {Assessment of {{Approximate Coupled}}-{{Cluster}} and {{Algebraic}}-{{Diagrammatic}}-{{Construction Methods}} for {{Ground}}- and {{Excited}}-{{State Reaction Paths}} and the {{Conical}}-{{Intersection Seam}} of a {{Retinal}}-{{Chromophore Model}}},
Volume = {11},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00022}}
@article{Gozem_2012,
Abstract = {The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.},
Author = {Gozem, Samer and Huntress, Mark and Schapiro, Igor and Lindh, Roland and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo},
Date-Added = {2018-09-26 14:14:58 +0200},
Date-Modified = {2018-09-26 14:14:58 +0200},
Doi = {10.1021/ct3003139},
File = {/Users/loos/Zotero/storage/BBENY2RV/Gozem et al. - 2012 - Dynamic Electron Correlation Effects on the Ground.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = nov,
Number = {11},
Pages = {4069-4080},
Title = {Dynamic {{Electron Correlation Effects}} on the {{Ground State Potential Energy Surface}} of a {{Retinal Chromophore Model}}},
Volume = {8},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1021/ct3003139}}
@article{Gozem_2013,
Abstract = {This work investigates the performance of equation-ofmotion coupled-cluster (EOM-CC) methods for describing the changes in the potential energy surfaces of the penta-2,4-dieniminium cation, a reduced model of the retinal chromophore of visual pigments, due to dynamical electron correlation effects. The groundstate wave function of this model includes charge-transfer and diradical configurations whose weights vary along different displacements and are rapidly changing at the conical intersection between the ground and the first excited states, making the shape of the potential energy surface sensitive to a balanced description of nondynamical and dynamical correlation. Recently, variational (MRCISD) and perturbative (MRPT2) approaches for including dynamical correlation in CASSCF-based calculations were tested along three representative ground state paths. Here, we use the same three paths to compare the performance of single-reference EOM-CC methods against MRCISD and MRCISD+Q. We find that the spin-flip variant of EOM-CCSD with perturbative inclusion of triple excitations (dT or fT) produces potential energy profiles of the two lowest electronic states in quantitative agreement with MRCISD+Q (our highest-quality reference method). The nonparallelity errors and differences in vertical energy differences of the two surfaces along these scans are less than 1.4 kcal/mol (EOM-SF-CCSD(dT) versus MRCISD+Q). For comparison, the largest error of MRCISD versus MRCISD+Q is 1.7 kcal/mol. Our results show that the EOM-CC methods provide an alternative to multireference approaches and may be used to study photochemical systems like the one used in this work.},
Author = {Gozem, Samer and Krylov, Anna I. and Olivucci, Massimo},
Date-Added = {2018-09-26 14:14:58 +0200},
Date-Modified = {2018-09-26 14:14:58 +0200},
Doi = {10.1021/ct300759z},
File = {/Users/loos/Zotero/storage/DG2HDM7R/Gozem et al. - 2013 - Conical Intersection and Potential Energy Surface .pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = jan,
Number = {1},
Pages = {284-292},
Shorttitle = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}},
Title = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}: {{Comparison}} of {{EOM}}-{{CC}} and {{Multireference Methods}}},
Volume = {9},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1021/ct300759z}}
@article{Gozem_2013a,
Author = {Gozem, Samer and Melaccio, Federico and Lindh, Roland and Krylov, Anna I. and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo},
Date-Added = {2018-09-26 14:14:58 +0200},
Date-Modified = {2018-09-26 14:14:58 +0200},
Doi = {10.1021/ct400460h},
File = {/Users/loos/Zotero/storage/PNMIDT7G/Gozem et al. - 2013 - Mapping the Excited State Potential Energy Surface.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = oct,
Number = {10},
Pages = {4495-4506},
Title = {Mapping the {{Excited State Potential Energy Surface}} of a {{Retinal Chromophore Model}} with {{Multireference}} and {{Equation}}-of-{{Motion Coupled}}-{{Cluster Methods}}},
Volume = {9},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1021/ct400460h}}
@article{Gozem_2014,
Abstract = {We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop lying on the branching plane associated with a conical intersection (CI) of a reduced retinal model, the penta-2,4-dieniminium cation (PSB3). Whereas the performance of the equation-of-motion coupled-cluster, density functional theory, and multireference methods had been tested along the excited- and ground-state paths of PSB3 in our earlier work, the ability of these methods to correctly describe the potential energy surface shape along a CI branching plane has not yet been investigated. This is the focus of the present contribution. We find, in agreement with earlier studies by others, that standard time-dependent DFT (TDDFT) does not yield the correct two-dimensional (i.e., conical) crossing along the branching plane but rather a one-dimensional (i.e., linear) crossing along the same plane. The same type of behavior is found for SS-CASPT2(IPEA=0), SS-CASPT2(IPEA=0.25), spin-projected SF-TDDFT, EOM-SF-CCSD, and, finally, for the reference MRCISD+Q method. In contrast, we found that MRCISD, CASSCF, MS-CASPT2(IPEA=0), MS-CASPT2(IPEA=0.25), XMCQDPT2, QD-NEVPT2, non-spin-projected SF-TDDFT, and SI-SA-REKS yield the expected conical crossing. To assess the effect of the different crossing topologies (i.e., linear or conical) on the PSB3 photoisomerization efficiency, we discuss the results of 100 semiclassical trajectories computed by CASSCF and SS-CASPT2(IPEA=0.25) for a PSB3 derivative. We show that for the same initial conditions, the two methods yield similar dynamics leading to isomerization quantum yields that differ by only a few percent.},
Author = {Gozem, Samer and Melaccio, Federico and Valentini, Alessio and Filatov, Michael and {Huix-Rotllant}, Miquel and Ferr\'e, Nicolas and Frutos, Luis Manuel and Angeli, Celestino and Krylov, Anna I. and Granovsky, Alexander A. and Lindh, Roland and Olivucci, Massimo},
Date-Added = {2018-09-26 14:14:58 +0200},
Date-Modified = {2018-09-26 14:14:58 +0200},
Doi = {10.1021/ct500154k},
File = {/Users/loos/Zotero/storage/VABYG9ND/Gozem et al. - 2014 - Shape of Multireference, Equation-of-Motion Couple.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = aug,
Number = {8},
Pages = {3074-3084},
Title = {Shape of {{Multireference}}, {{Equation}}-of-{{Motion Coupled}}-{{Cluster}}, and {{Density Functional Theory Potential Energy Surfaces}} at a {{Conical Intersection}}},
Volume = {10},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1021/ct500154k}}
@article{Huix-Rotllant_2010,
Author = {{Huix-Rotllant}, Miquel and Natarajan, Bhaarathi and Ipatov, Andrei and Muhavini Wawire, C. and Deutsch, Thierry and Casida, Mark E.},
Date-Added = {2018-09-26 14:14:58 +0200},
Date-Modified = {2018-09-26 14:14:58 +0200},
Doi = {10.1039/c0cp00273a},
Issn = {1463-9076, 1463-9084},
Journal = {Phys. Chem. Chem. Phys.},
Language = {en},
Number = {39},
Pages = {12811},
Title = {Assessment of Noncollinear Spin-Flip {{Tamm}}\textendash{{Dancoff}} Approximation Time-Dependent Density-Functional Theory for the Photochemical Ring-Opening of Oxirane},
Volume = {12},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1039/c0cp00273a}}
@article{Xu_2013,
Abstract = {We present a new approach to calculating potential energy surfaces for photochemical reactions by combining self-consistent-field calculations for single-reference ground and excited states with symmetrycorrected spin-flip Tamm-Dancoff approximation calculations for multireference electronic states. The method is illustrated by an application with the M05-2X exchange-correlation functional to cis-trans isomerization of the penta-2,4-dieniminium cation, which is a model (with three conjugated double bonds) of the protonated Schiff base of retinal. We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states.},
Author = {Xu, Xuefei and Gozem, Samer and Olivucci, Massimo and Truhlar, Donald G.},
Date-Added = {2018-09-26 14:14:58 +0200},
Date-Modified = {2018-09-26 14:14:58 +0200},
Doi = {10.1021/jz301935x},
File = {/Users/loos/Zotero/storage/W3NS8BIA/Xu et al. - 2013 - Combined Self-Consistent-Field and Spin-Flip Tamm--.pdf},
Issn = {1948-7185},
Journal = {J. Phys. Chem. Lett.},
Language = {en},
Month = jan,
Number = {2},
Pages = {253-258},
Title = {Combined {{Self}}-{{Consistent}}-{{Field}} and {{Spin}}-{{Flip Tamm}}\textendash{{Dancoff Density Functional Approach}} to {{Potential Energy Surfaces}} for {{Photochemistry}}},
Volume = {4},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1021/jz301935x}}
@article{Krylov_2001,
Author = {Krylov, Anna I.},
Date-Added = {2018-09-26 13:33:48 +0200},
Date-Modified = {2018-09-26 13:33:48 +0200},
Doi = {10.1016/S0009-2614(01)01316-1},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = dec,
Number = {5-6},
Pages = {522-530},
Shorttitle = {Spin-Flip Configuration Interaction},
Title = {Spin-Flip Configuration Interaction: An Electronic Structure Model That Is Both Variational and Size-Consistent},
Volume = {350},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(01)01316-1}}
@article{Minezawa_2009,
Author = {Minezawa, Noriyuki and Gordon, Mark S.},
Date-Added = {2018-09-26 13:33:48 +0200},
Date-Modified = {2018-09-26 13:33:48 +0200},
Doi = {10.1021/jp908032x},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = nov,
Number = {46},
Pages = {12749-12753},
Shorttitle = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}},
Title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}},
Volume = {113},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1021/jp908032x}}
@article{Minezawa_2009a,
Author = {Minezawa, Noriyuki and Gordon, Mark S.},
Date-Added = {2018-09-26 13:33:48 +0200},
Date-Modified = {2018-09-26 13:33:48 +0200},
Doi = {10.1021/jp908032x},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = nov,
Number = {46},
Pages = {12749-12753},
Shorttitle = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}},
Title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}},
Volume = {113},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1021/jp908032x}}
@article{Shao_2003,
Author = {Shao, Yihan and {Head-Gordon}, Martin and Krylov, Anna I.},
Date-Added = {2018-09-26 13:33:48 +0200},
Date-Modified = {2018-09-26 13:33:48 +0200},
Doi = {10.1063/1.1545679},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {11},
Pages = {4807-4818},
Shorttitle = {The Spin\textendash{}Flip Approach within Time-Dependent Density Functional Theory},
Title = {The Spin\textendash{}Flip Approach within Time-Dependent Density Functional Theory: {{Theory}} and Applications to Diradicals},
Volume = {118},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1545679}}
@article{Wang_2004,
Author = {Wang, Fan and Ziegler, Tom},
Date-Added = {2018-09-26 13:33:48 +0200},
Date-Modified = {2018-09-26 13:33:48 +0200},
Doi = {10.1063/1.1821494},
Issn = {00219606},
Journal = {J. Chem. Phys.},
Language = {en},
Number = {24},
Pages = {12191},
Title = {Time-Dependent Density Functional Theory Based on a Noncollinear Formulation of the Exchange-Correlation Potential},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1821494}}
@article{Wang_2006,
Author = {Wang, Fan and Ziegler, Tom},
Date-Added = {2018-09-26 13:33:48 +0200},
Date-Modified = {2018-09-26 13:33:48 +0200},
Doi = {10.1002/qua.21050},
Issn = {0020-7608, 1097-461X},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Number = {12},
Pages = {2545-2550},
Title = {Use of Noncollinear Exchange-Correlation Potentials in Multiplet Resolutions by Time-Dependent Density Functional Theory},
Volume = {106},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.21050}}
@article{Helbig_2011,
Author = {Helbig, N. and Fuks, J.I. and Tokatly, I.V. and Appel, H. and Gross, E.K.U. and Rubio, A.},
Date-Added = {2018-09-26 12:18:40 +0200},
Date-Modified = {2018-09-26 12:18:46 +0200},
Doi = {10.1016/j.chemphys.2011.06.010},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = nov,
Number = {1},
Pages = {1-10},
Shorttitle = {Time-Dependent Density-Functional and Reduced Density-Matrix Methods for Few Electrons},
Title = {Time-Dependent Density-Functional and Reduced Density-Matrix Methods for Few Electrons: {{Exact}} versus Adiabatic Approximations},
Volume = {391},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2011.06.010}}
@article{Angeli_2010,
Author = {Angeli, Celestino},
Date-Added = {2018-09-26 12:14:22 +0200},
Date-Modified = {2018-09-26 12:14:22 +0200},
Doi = {10.1002/qua.22597},
Issn = {00207608, 1097461X},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Pages = {NA-NA},
Title = {An Analysis of the Dynamic $\sigma$ Polarization in the {{V}} State of Ethene},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.22597}}
@article{Catalan_2006,
Author = {Catal\'an, J. and {de Paz}, J. L. G.},
Date-Added = {2018-09-26 12:14:22 +0200},
Date-Modified = {2018-09-26 12:14:22 +0200},
Doi = {10.1063/1.2158992},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jan,
Number = {3},
Pages = {034306},
Shorttitle = {On the Photophysics of All- {\emph{Trans}} Polyenes},
Title = {On the Photophysics of All- {\emph{Trans}} Polyenes: {{Hexatriene}} versus Octatetraene},
Volume = {124},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2158992}}
@article{Cave_1988b,
Author = {Cave, Robert J. and Davidson, Ernest R.},
Date-Added = {2018-09-26 12:14:22 +0200},
Date-Modified = {2018-09-26 12:14:22 +0200},
Doi = {10.1021/j100314a009},
Issn = {0022-3654, 1541-5740},
Journal = {J. Phys. Chem.},
Language = {en},
Month = feb,
Number = {3},
Pages = {614-620},
Title = {Theoretical Investigation of Several Low-Lying States of Trans, Trans-1, 3,5-Hexatriene},
Volume = {92},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1021/j100314a009}}
@article{Lappe_2000,
Author = {Lappe, Jason and Cave, Robert J.},
Date-Added = {2018-09-26 12:14:22 +0200},
Date-Modified = {2018-09-26 12:14:22 +0200},
Doi = {10.1021/jp992518z},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = mar,
Number = {11},
Pages = {2294-2300},
Title = {On the {{Vertical}} and {{Adiabatic Excitation Energies}} of the 2 {\textsuperscript{1}} {{A}} {\textsubscript{g}} {{State}} of {\emph{Trans}} -1,3-{{Butadiene}}},
Volume = {104},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1021/jp992518z}}
@article{Wanko_2005,
Author = {Wanko, M. and Hoffmann, M. and Strodel, P. and Koslowski, A. and Thiel, W. and Neese, F. and Frauenheim, T. and Elstner, M.},
Date-Added = {2018-09-26 12:14:22 +0200},
Date-Modified = {2018-09-26 12:14:22 +0200},
Doi = {10.1021/jp0463060},
Issn = {1520-6106, 1520-5207},
Journal = {J. Phys. Chem. B},
Language = {en},
Month = mar,
Number = {8},
Pages = {3606-3615},
Shorttitle = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}},
Title = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}: {{Computational Challenges}}},
Volume = {109},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1021/jp0463060}}
@article{Delgado_2010,
Author = {Delgado, Juan Luis and Bouit, Pierre-Antoine and Filippone, Salvatore and Herranz, Ma\'Angeles and Mart\'in, Nazario},
Date-Added = {2018-09-26 11:31:14 +0200},
Date-Modified = {2018-09-26 11:31:14 +0200},
Doi = {10.1039/c003088k},
Issn = {1359-7345, 1364-548X},
Journal = {Chem. Comm.},
Language = {en},
Number = {27},
Pages = {4853},
Shorttitle = {Organic Photovoltaics},
Title = {Organic Photovoltaics: A Chemical Approach},
Volume = {46},
Year = {2010},
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Date-Added = {2018-09-25 13:46:34 +0200},
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Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:08 +0000},
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Volume = {130},
Year = {2009},
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Date-Added = {2018-05-10 18:31:08 +0000},
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Date-Added = {2018-05-10 18:31:08 +0000},
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Shorttitle = {Ground and Excited Electronic States of Azobenzene},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.3506028}}
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Title = {High {{Accuracy Many}}-{{Body Calculational Approaches}} for {{Excitations}} in {{Molecules}}},
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Date-Added = {2018-05-10 18:31:08 +0000},
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Date-Added = {2018-05-10 18:31:08 +0000},
Date-Modified = {2018-05-10 18:31:09 +0000},
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Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2013.11.033}}
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Date-Added = {2018-05-10 18:31:08 +0000},
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Title = {Structure of {{Fermion Nodes}} and {{Nodal Cells}}},
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Date-Added = {2018-05-10 18:31:08 +0000},
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Date-Added = {2018-05-10 18:31:08 +0000},
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Journal = {J. Chem. Phys.},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.1342765}}
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Date-Added = {2018-05-10 18:31:08 +0000},
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Date-Added = {2018-05-10 18:31:08 +0000},
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Year = {2014},
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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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Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}}
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Shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}},
Title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}},
Volume = {89},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}}
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Date-Added = {2018-05-10 18:31:08 +0000},
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Author = {Loos, Pierre-Fran{\c c}ois and Bressanini, Dario},
Date-Added = {2018-05-10 10:20:56 +0000},
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Date-Added = {2017-12-06 12:38:35 +0000},
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Url = {http://aip.scitation.org/doi/full/10.1063/1.3193710},
Urldate = {2017-11-13},
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Year = {2009},
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Date-Added = {2017-12-06 12:34:34 +0000},
Date-Modified = {2017-12-06 12:34:34 +0000},
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Journal = {J. Chem. Phys.},
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