loos/eDFT_FUEG
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
33060b9163
eDFT_FUEG/Manuscript/eDFT.bib
Emmanuel Fromager 36144ca606 Manu: added refs to the introduction
2020-02-28 12:48:05 +01:00

8944 lines
350 KiB
BibTeX
Raw Blame History

This file contains invisible Unicode characters

This file contains invisible Unicode characters that are indistinguishable to humans but may be processed differently by a computer. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

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

%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2020-02-15 22:24:41 +0100
%% Saved with string encoding Unicode (UTF-8)
@article{Loos_2019,
Author = {Loos, Pierre-Fran{\c c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
Date-Added = {2020-02-15 17:43:18 +0100},
Date-Modified = {2020-02-15 17:43:18 +0100},
Doi = {10.1021/acs.jctc.8b01205},
Journal = {J. Chem. Theory Comput.},
Number = {3},
Pages = {1939--1956},
Title = {Reference Energies for Double Excitations},
Volume = {15},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}}
@article{Runge_1984,
Author = {Runge, E. and Gross, E. K. U.},
Date-Added = {2020-02-15 17:43:03 +0100},
Date-Modified = {2020-02-15 17:43:03 +0100},
Doi = {10.1103/PhysRevLett.52.997},
Journal = PRL,
Pages = {997--1000},
Title = {Density-Functional Theory for Time-Dependent Systems},
Volume = 52,
Year = 1984,
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.52.997}}
@article{Gori-Giorgi_2010,
Author = {P. Gori-Giorgi and M. Seidl},
Date-Added = {2020-02-15 17:39:27 +0100},
Date-Modified = {2020-02-15 17:39:40 +0100},
Doi = {10.1039/c0cp01061h},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {14405},
Title = {Density functional theory for strongly-interacting electrons: Perspectives for Physics and Chemistry},
Volume = {12},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1039/c0cp01061h}}
@article{Gagliardi_2017,
Author = {L. Gagliardi and D. G. Truhlar and G. Li Manni and R. K. Carlson and C. E. Hoyer and J. Lucas Bao},
Date-Added = {2020-02-15 17:37:18 +0100},
Date-Modified = {2020-02-15 17:37:46 +0100},
Doi = {10.1021/acs.accounts.6b00471},
Journal = {Acc. Chem. Res.},
Pages = {66},
Volume = {50},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.accounts.6b00471}}
@article{Boblest_2014,
Author = {S. Boblest and C. Schimeczek and G. Wunner},
Date-Added = {2019-09-09 09:42:01 +0200},
Date-Modified = {2020-02-15 21:00:05 +0100},
Doi = {10.1103/PhysRevA.89.012505},
Journal = {Phys. Rev. A},
Pages = {012505},
Volume = {89},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.89.012505}}
@article{Stopkowicz_2015,
Author = {S. Stopkowicz and J. Gauss and K. K. Lange and E. I. Tellgren and T. Helgaker},
Date-Added = {2019-09-09 09:41:46 +0200},
Date-Modified = {2020-02-15 20:59:21 +0100},
Doi = {10.1063/1.4928056},
Journal = {J. Chem. Phys.},
Pages = {074110},
Volume = {143},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4928056}}
@article{Tellgren_2008,
Author = {E. I. Tellgren and A. Soncini and T. Helgaker},
Date-Added = {2019-09-09 09:41:39 +0200},
Date-Modified = {2020-02-15 21:00:47 +0100},
Doi = {10.1063/1.2996525},
Journal = {J. Chem. Phys.},
Pages = {154114},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2996525}}
@article{Tellgren_2009,
Author = {E. I. Tellgren and T. Helgaker and A. Soncini},
Date-Added = {2019-09-09 09:41:39 +0200},
Date-Modified = {2020-02-15 21:02:41 +0100},
Doi = {10.1039/B822262B},
Journal = {Phys. Chem. Chem. Phys..},
Pages = {5489},
Volume = {11},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1039/B822262B}}
@article{Schmelcher_1997,
Author = {P. Schmelcher and L. S. Cederbaum},
Date-Added = {2019-09-09 09:41:33 +0200},
Date-Modified = {2020-02-15 21:01:32 +0100},
Doi = {10.1002/(SICI)1097-461X(1997)64:5<501::AID-QUA3>3.0.CO;2-%23},
Journal = {Int. J. Quantum Chem.},
Pages = {501},
Volume = {64},
Year = {1997},
Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1997)64:5%3C501::AID-QUA3%3E3.0.CO;2-%2523}}
@article{Schmelcher_1990,
Author = {P. Schmelcher and L. S. Cederbaum},
Date-Added = {2019-09-09 09:41:22 +0200},
Date-Modified = {2020-02-15 21:04:23 +0100},
Doi = {10.1103/PhysRevA.41.4936},
Journal = {Phys. Rev. A},
Pages = {4936},
Volume = {41},
Year = {1990},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.41.4936}}
@article{Lange_2012,
Author = {K. K. Lange and E. I. Tellgren and M. R. Hoffmann and T. Helgaker},
Date-Added = {2019-09-09 09:41:15 +0200},
Date-Modified = {2020-02-15 21:03:33 +0100},
Doi = {10.1126/science.1219703},
Journal = {Science},
Pages = {327},
Volume = {337},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1126/science.1219703}}
@article{Schmelcher_2012,
Author = {P. Schmelcher},
Date-Added = {2019-09-09 09:41:08 +0200},
Date-Modified = {2020-02-15 21:02:03 +0100},
Doi = {10.1126/science.1224869},
Journal = {Science},
Pages = {302},
Volume = {337},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1126/science.1224869}}
@article{Patil_2001,
Author = {S. H. Patil},
Date-Added = {2019-09-09 09:40:48 +0200},
Date-Modified = {2019-09-09 09:45:03 +0200},
Journal = {Phys. Rev. A},
Pages = {064902},
Title = {Electron near a helium liquid surface},
Volume = {64},
Year = {2001}}
@article{Nieto_2000,
Author = {Michael Martin Nieto},
Date-Added = {2019-09-09 09:40:42 +0200},
Date-Modified = {2019-09-09 09:44:54 +0200},
Journal = {Phys. Rev. A},
Pages = {034901},
Title = {Electrons above a helium surface and the one-dimensional Rydberg atom},
Volume = {61},
Year = {2000}}
@article{Mayle_2007,
Author = {Michael Mayle and Bernd Hezel and Igor Lesanovsky and Peter Schmelcher},
Date-Added = {2019-09-09 09:40:30 +0200},
Date-Modified = {2019-09-09 09:44:39 +0200},
Journal = {Phys. Rev. Lett.},
Pages = {113004},
Title = {One-Dimensional Rydberg Gas in a Magnetoelectric Trap},
Volume = {99},
Year = {2007}}
@article{Burnett_1993,
Author = {K. Burnett and V. C. Reed and P. L. Knight},
Date-Added = {2019-09-09 09:40:14 +0200},
Date-Modified = {2019-09-09 09:43:47 +0200},
Journal = {J. Phys. B: At. Mol. Opt. Phys.},
Pages = {561},
Title = {Atoms in ultra-intense laser fields},
Volume = {26},
Year = {1993}}
@article{Astrakharchik_2011,
Author = {G. E. Astrakharchik and M. D. Girardeau},
Date-Added = {2019-09-09 09:24:25 +0200},
Date-Modified = {2019-09-09 09:24:51 +0200},
Journal = {Phys. Rev. B},
Pages = {153303},
Title = {Exact ground-state properties of a one-dimensional Coulomb gas},
Volume = {83},
Year = {2011}}
@article{Lee_2011a,
Author = {Lee, R. M. and Drummond, N. D.},
Date-Added = {2019-09-09 09:22:34 +0200},
Date-Modified = {2019-09-09 09:23:15 +0200},
Issue = {24},
Journal = {Phys. Rev. B},
Numpages = {12},
Pages = {245114},
Publisher = {American Physical Society},
Title = {Ground-state properties of the one-dimensional electron liquid},
Volume = {83},
Year = {2011}}
@article{Perdew_1983,
Author = {J. P. Perdew and M. Levy},
Date-Added = {2019-09-05 12:04:19 +0200},
Date-Modified = {2020-02-15 22:24:15 +0100},
Doi = {10.1103/PhysRevLett.51.1884},
Journal = {Phys. Rev. Lett.},
Pages = {1884},
Title = {Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities},
Volume = {51},
Year = {1983}}
@article{Schulz_1993,
Author = {H. J. Schulz},
Date-Added = {2018-12-11 15:14:49 +0100},
Date-Modified = {2018-12-11 15:16:49 +0100},
Doi = {10.1103/PhysRevLett.71.1864},
Journal = {Phys. Rev. Lett.},
Pages = {1864},
Title = {Wigner crystal in one dimension},
Volume = {71},
Year = {1993},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.71.1864}}
@article{Meyer_2009,
Author = {J. S. Meyer and K. A. Matveev},
Date-Added = {2018-12-11 15:13:12 +0100},
Date-Modified = {2018-12-11 15:19:37 +0100},
Doi = {10.1088/0953-8984/21/2/023203},
Journal = {J. Phys.: Condens. Matter},
Pages = {023203},
Title = {Wigner crystal physics in quantum wires},
Volume = {21},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1088/0953-8984/21/2/023203}}
@article{Deshpande_2010,
Author = {Vikram V. Deshpande and Marc Bockrath and Leonid I. Glazman and Amir Yacoby},
Date-Added = {2018-12-11 15:13:07 +0100},
Date-Modified = {2018-12-11 15:20:03 +0100},
Doi = {10.1038/nature08918},
Issn = {7286},
Journal = {Nature},
Pages = {209-216},
Title = {Electron liquids and solids in one dimension},
Volume = {464},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1038/nature08918}}
@article{Deshpande_2008,
Author = {Vikram V. Deshpande and Marc Bockrath},
Date-Added = {2018-12-11 15:13:02 +0100},
Date-Modified = {2018-12-11 15:19:13 +0100},
Doi = {10.1038/nphys895},
Journal = {Nature Physics},
Pages = {314},
Title = {The one-dimensional Wigner crystal in carbon nanotubes},
Volume = {4},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1038/nphys895}}
@article{Ishii_2003,
Author = {H. Ishii and H. Kataura and H. Shiozawa and H. Yoshioka and H. Otsubo and Y. Takayama and T. Miyahara and S. Suzuki and Y. Achiba and M. Nakatake and T. Narimura and M. Higashiguchi and K. Shimada and H. Namatame and M. Taniguchi},
Date-Added = {2018-12-11 15:12:54 +0100},
Date-Modified = {2018-12-11 15:18:19 +0100},
Doi = {10.1038/nature02074},
Journal = {Nature},
Pages = {540},
Title = {Direct observation of Tomonaga-Luttinger-liquid state in carbon nanotubes at low temperatures},
Volume = {426},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1038/nature02074}}
@article{Bockrath_1999,
Author = {M. Bockrath and D. H. Cobden and J. Lu and A. G. Rinzler and R. E. Smalley and L. Balents and P. L. McEuen},
Date-Added = {2018-12-11 15:12:39 +0100},
Date-Modified = {2018-12-11 15:17:45 +0100},
Doi = {10.1038/17569},
Journal = {Nature},
Pages = {598},
Title = {Luttinger-liquid behaviour in carbon nanotubes},
Volume = {397},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1038/17569}}
@article{Fogler_2006,
Author = {Fogler, Michael M. and Pivovarov, Eugene},
Date-Added = {2018-12-11 15:12:15 +0100},
Date-Modified = {2018-12-11 15:12:26 +0100},
Journal = {J. Phys.: Condens. Matter},
Pages = {L7},
Volume = {18},
Year = {2006}}
@article{Fogler_2005b,
Author = {Fogler, Michael M. and Pivovarov, Eugene},
Date-Added = {2018-12-11 15:12:15 +0100},
Date-Modified = {2018-12-11 15:12:24 +0100},
Issue = {19},
Journal = {Phys. Rev. B},
Numpages = {11},
Pages = {195344},
Publisher = {American Physical Society},
Volume = {72},
Year = {2005}}
@article{Fogler_2005a,
Author = {M. M. Fogler},
Date-Added = {2018-12-11 15:12:15 +0100},
Date-Modified = {2018-12-11 15:16:35 +0100},
Doi = {10.1103/PhysRevLett.94.056405},
Journal = {Phys. Rev. Lett.},
Pages = {056405},
Title = {Ground-State Energy of the Electron Liquid in Ultrathin Wires},
Volume = {94},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.94.056405}}
@article{Dreuw_2005,
Author = {Dreuw, Andreas and Head-Gordon, Martin},
Date-Added = {2018-12-10 23:38:03 +0100},
Date-Modified = {2018-12-10 23:38:03 +0100},
Doi = {10.1021/cr0505627},
File = {/Users/loos/Zotero/storage/WKGXAHGE/Dreuw_2005.pdf},
Issn = {0009-2665, 1520-6890},
Journal = {Chem. Rev.},
Language = {en},
Month = nov,
Number = {11},
Pages = {4009--4037},
Title = {Single-{{Reference}} Ab {{Initio Methods}} for the {{Calculation}} of {{Excited States}} of {{Large Molecules}}},
Volume = {105},
Year = {2005},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/cr0505627}}
@article{Knowles_1984,
Author = {P. J. Knowles and N. C. Handy},
Date-Added = {2018-12-10 23:36:59 +0100},
Date-Modified = {2018-12-10 23:37:10 +0100},
Journal = {Chem. Phys. Lett.},
Keywords = {correlation},
Pages = {315--321},
Title = {A new determinant-based full configuration interaction method},
Volume = {111},
Year = {1984}}
@article{Knowles_1989,
Author = {P. J. Knowles and N. C. Handy},
Date-Added = {2018-12-10 23:36:59 +0100},
Date-Modified = {2018-12-11 15:40:23 +0100},
Doi = {10.1016/0010-4655(89)90033-7},
Journal = {Comput. Phys. Commun.},
Pages = {75--83},
Title = {A determinant based full configuration interaction program},
Volume = {54},
Year = {1989},
Bdsk-Url-1 = {https://doi.org/10.1016/0010-4655(89)90033-7}}
@article{Ayers_2018,
Author = {P. W. Ayers and M. Levy and \'A. Nagy},
Date-Added = {2018-12-09 11:41:51 +0100},
Date-Modified = {2018-12-11 14:00:30 +0100},
Doi = {10.1007/s00214-018-2352-7},
Journal = {Theor. Chem. Acc.},
Pages = {137},
Title = {Time‐independent density functional theory for degenerate excited states of Coulomb systems},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1007/s00214-018-2352-7}}
@article{Deur_2019,
Author = {K. Deur and E. Fromager},
Date-Added = {2018-12-08 18:03:14 +0100},
Date-Modified = {2020-02-15 22:22:38 +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}}
@book{NISTbook,
Address = {New York},
Date-Added = {2018-12-08 17:56:38 +0100},
Date-Modified = {2018-12-08 17:56:38 +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{Agboola_2015,
Author = {Agboola, Davids and Knol, Anneke L. and Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1063/1.4929353},
File = {/Users/loos/Zotero/storage/YFD785CA/46.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {8},
Pages = {084114},
Title = {Uniform Electron Gases. {{III}}. {{Low}}-Density Gases on Three-Dimensional Spheres},
Volume = {143},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4929353}}
@article{Ambrosek_2010,
Author = {Ambrosek, David and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier and Daniel, Chantal},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1016/j.jinorgbio.2010.04.002},
File = {/Users/loos/Zotero/storage/WA85FMNN/22.pdf},
Issn = {01620134},
Journal = {J. Inorg. Biochem.},
Language = {en},
Month = sep,
Number = {9},
Pages = {893-901},
Title = {A Theoretical Study of {{Ru}}({{II}}) Polypyridyl {{DNA intercalatorsStructure}} and Electronic Absorption Spectroscopy of [{{Ru}}(Phen)2(Dppz)]2+ and [{{Ru}}(Tap)2(Dppz)]2+ Complexes Intercalated in Guanine\textendash{}Cytosine Base Pairs},
Volume = {104},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1016/j.jinorgbio.2010.04.002}}
@article{Ball_2017,
Author = {Ball, Caleb J. and Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1039/C6CP06801D},
File = {/Users/loos/Zotero/storage/7X5YE6WH/52.pdf},
Issn = {1463-9076, 1463-9084},
Journal = {Phys. Chem. Chem. Phys.},
Language = {en},
Number = {5},
Pages = {3987-3998},
Title = {Molecular Electronic Structure in One-Dimensional {{Coulomb}} Systems},
Volume = {19},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1039/C6CP06801D}}
@article{Barca_2016,
Author = {Barca, Giuseppe M. J. and Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1021/acs.jctc.6b00130},
File = {/Users/loos/Zotero/storage/JS793AVF/49.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = apr,
Number = {4},
Pages = {1735-1740},
Title = {Many-{{Electron Integrals}} over {{Gaussian Basis Functions}}. {{I}}. {{Recurrence Relations}} for {{Three}}-{{Electron Integrals}}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00130}}
@article{Barca_2017,
Author = {Barca, Giuseppe MJ and Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
File = {/Users/loos/Zotero/storage/DCFUMHWZ/56.pdf},
Journal = {J. Chem. Phys.},
Number = {2},
Pages = {024103},
Shorttitle = {Three-and Four-Electron Integrals Involving {{Gaussian}} Geminals},
Title = {Three-and Four-Electron Integrals Involving {{Gaussian}} Geminals: {{Fundamental}} Integrals, Upper Bounds, and Recurrence Relations},
Volume = {147},
Year = {2017}}
@incollection{Barca_2018,
Author = {Barca, Giuseppe M.J. and Loos, Pierre-Fran{\c c}ois},
Booktitle = {Advances in {{Quantum Chemistry}}},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1016/bs.aiq.2017.03.004},
File = {/Users/loos/Zotero/storage/JQKXB9RU/58.pdf},
Isbn = {978-0-12-813002-5},
Language = {en},
Pages = {147-165},
Publisher = {{Elsevier}},
Title = {Recurrence {{Relations}} for {{Four}}-{{Electron Integrals Over Gaussian Basis Functions}}},
Volume = {76},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1016/bs.aiq.2017.03.004}}
@article{Bernard_2013,
Author = {Bernard, Yves A. and Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1080/00268976.2013.811302},
File = {/Users/loos/Zotero/storage/8XRA54GV/39.pdf},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = sep,
Number = {16-17},
Pages = {2414-2426},
Title = {Distribution of r {\textsubscript{12}} $\cdot$ p {\textsubscript{12}} in Quantum Systems},
Volume = {111},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2013.811302}}
@article{Dumont_2008,
Author = {Dumont, \'Elise and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1016/j.cplett.2008.05.010},
File = {/Users/loos/Zotero/storage/5Q5WP253/12.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = jun,
Number = {4-6},
Pages = {276-280},
Title = {Effect of Ring Strain on Disulfide Electron Attachment},
Volume = {458},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2008.05.010}}
@article{Dumont_2008a,
Author = {Dumont, \'Elise and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1021/jp806465e},
File = {/Users/loos/Zotero/storage/5FHSI4FF/14.pdf},
Issn = {1520-6106, 1520-5207},
Journal = {J. Phys. Chem. B},
Language = {en},
Month = oct,
Number = {43},
Pages = {13661-13669},
Title = {Factors {{Governing Electron Capture}} by {{Small Disulfide Loops}} in {{Two}}-{{Cysteine Peptides}}},
Volume = {112},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1021/jp806465e}}
@article{Dumont_2008b,
Author = {Dumont, Elise and Loos, Pierre-Fran{\c c}ois and Laurent, Ad\`ele D. and Assfeld, Xavier},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
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 = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
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, \~A‰lise and Loos, Pierre-Fran\~A\textsection{}ois and Laurent, Ad\~A\textasciidieresis{}le D. and Assfeld, Xavier},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
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{Fornili_2006,
Author = {Fornili, Arianna and Loos, Pierre-Fran{\c c}ois and Sironi, Maurizio and Assfeld, Xavier},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1016/j.cplett.2006.06.095},
File = {/Users/loos/Zotero/storage/28RWJAZ8/2.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = aug,
Number = {1-3},
Pages = {236-240},
Title = {Frozen Core Orbitals as an Alternative to Specific Frontier Bond Potential in Hybrid {{Quantum Mechanics}}/{{Molecular Mechanics}} Methods},
Volume = {427},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2006.06.095}}
@article{Garniron_2017,
Author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1063/1.4992127},
File = {/Users/loos/Zotero/storage/NHU2BWMZ/57.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jul,
Number = {3},
Pages = {034101},
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{Gill_2012,
Author = {Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-12-11 14:11:33 +0100},
Doi = {10.1007/s00214-011-1069-7},
File = {/Users/loos/Zotero/storage/A85Y7E9B/32.pdf},
Issn = {1432-881X, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Month = jan,
Number = {1},
Pages = {1069},
Title = {Uniform Electron Gases},
Volume = {131},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1007/s00214-011-1069-7}}
@article{Gill_2014,
Author = {Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois and Agboola, Davids},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1063/1.4903984},
File = {/Users/loos/Zotero/storage/YM5Q8ST9/43.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {24},
Pages = {244102},
Title = {Basis Functions for Electronic Structure Calculations on Spheres},
Volume = {141},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4903984}}
@article{Loos_2007,
Author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1002/qua.21410},
File = {/Users/loos/Zotero/storage/64MPU2ZJ/8.pdf},
Issn = {00207608, 1097461X},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Number = {12},
Pages = {2243-2252},
Title = {Core-Ionized and Core-Excited States of Macromolecules},
Volume = {107},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.21410}}
@article{Loos_2007a,
Author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier and Rivail, Jean-Louis},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1007/s00214-007-0258-x},
File = {/Users/loos/Zotero/storage/S6FBKP2M/5.pdf},
Issn = {1432-881X, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Month = jun,
Number = {1},
Pages = {165-171},
Title = {Intramolecular Interactions and Cis Peptidic Bonds},
Volume = {118},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1007/s00214-007-0258-x}}
@inproceedings{Loos_2007b,
Author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
Booktitle = {{{AIP Conference Proceedings}}},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
File = {/Users/loos/Zotero/storage/HGKGXAMT/10.pdf},
Pages = {308--315},
Publisher = {{AIP}},
Title = {On {{The Frontier Bond Location In The QM}}/{{MM Description Of Peptides And Proteins}}.},
Volume = {963},
Year = {2007}}
@article{Loos_2007c,
Author = {Loos, P.-F. and Fornili, A. and Sironi, M. and Assfeld, X.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
File = {/Users/loos/Zotero/storage/CAHLR8H8/9.pdf},
Journal = {Comput. Lett.},
Number = {2-4},
Pages = {2--4},
Shorttitle = {Removing Extra Frontier Parameters in {{QM}}/{{MM}} Methods},
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},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1021/ct6003214},
File = {/Users/loos/Zotero/storage/A9TSDVGQ/6.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = may,
Number = {3},
Pages = {1047-1053},
Title = {Self-{{Consistent Strictly Localized Orbitals}}},
Volume = {3},
Year = {2007},
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 = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1021/ct700188w},
File = {/Users/loos/Zotero/storage/LSU72HGK/11.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = apr,
Number = {4},
Pages = {637-645},
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}}},
Volume = {4},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1021/ct700188w}}
@article{Loos_2009,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1063/1.3275519},
File = {/Users/loos/Zotero/storage/E9MV4JCJ/19.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {24},
Pages = {241101},
Title = {Correlation Energy of Two Electrons in the High-Density Limit},
Volume = {131},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3275519}}
@article{Loos_2009a,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-12-11 14:02:44 +0100},
Doi = {10.1103/PhysRevA.79.062517},
File = {/Users/loos/Zotero/storage/R9N5FN2F/17.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = jun,
Number = {6},
Pages = {062517},
Title = {Ground State of Two Electrons on a Sphere},
Volume = {79},
Year = {2009},
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 = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1016/j.cplett.2009.05.041},
File = {/Users/loos/Zotero/storage/QDEXZPUE/16.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = jun,
Number = {1-3},
Pages = {120-123},
Title = {Important Effects of Neighbouring Nucleotides on Electron Induced {{DNA}} Single-Strand Breaks},
Volume = {475},
Year = {2009},
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.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-12-11 14:02:54 +0100},
Doi = {10.1103/PhysRevLett.103.123008},
File = {/Users/loos/Zotero/storage/GRFHDW5F/18.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = sep,
Number = {12},
Pages = {123008},
Shorttitle = {Two {{Electrons}} on a {{Hypersphere}}},
Title = {Two {{Electrons}} on a {{Hypersphere}}: {{A Quasiexactly Solvable Model}}},
Volume = {103},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.103.123008}}
@article{Loos_2010,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-12-11 15:39:43 +0100},
Doi = {10.1016/j.cplett.2010.09.019},
File = {/Users/loos/Zotero/storage/DJKJNV2H/27.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = nov,
Number = {1-3},
Pages = {1-8},
Shorttitle = {A Tale of Two Electrons},
Title = {A Tale of Two Electrons: {{Correlation}} at High Density},
Volume = {500},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2010.09.019}}
@article{Loos_2010a,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1063/1.3455706},
File = {/Users/loos/Zotero/storage/QWSE9HHH/24.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jun,
Number = {23},
Pages = {234111},
Title = {Correlation Energy of Two Electrons in a Ball},
Volume = {132},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3455706}}
@article{Loos_2010b,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-12-11 14:10:58 +0100},
Doi = {10.1103/PhysRevA.81.052510},
File = {/Users/loos/Zotero/storage/3MZKVWT9/23.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = may,
Number = {5},
Pages = {052510},
Title = {Ground State of Two Electrons on Concentric Spheres},
Volume = {81},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.81.052510}}
@article{Loos_2010c,
Author = {Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-12-11 14:10:50 +0100},
Doi = {10.1103/PhysRevA.81.032510},
File = {/Users/loos/Zotero/storage/KJEJ5D77/21.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = mar,
Number = {3},
Pages = {032510},
Title = {Hooke's Law Correlation in Two-Electron Systems},
Volume = {81},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.81.032510}}
@article{Loos_2010d,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-12-11 14:03:11 +0100},
Doi = {10.1103/PhysRevLett.105.113001},
File = {/Users/loos/Zotero/storage/I2UH4CU5/26.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = sep,
Number = {11},
Pages = {113001},
Title = {Invariance of the {{Correlation Energy}} at {{High Density}} and {{Large Dimension}} in {{Two}}-{{Electron Systems}}},
Volume = {105},
Year = {2010},
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 = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1080/00268976.2010.508472},
File = {/Users/loos/Zotero/storage/TLWJZ3HQ/25.pdf},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = oct,
Number = {19-20},
Pages = {2527-2532},
Title = {Excited States of Spherium},
Volume = {108},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2010.508472}}
@article{Loos_2011,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-12-11 14:10:39 +0100},
Doi = {10.1103/PhysRevB.84.033103},
File = {/Users/loos/Zotero/storage/NK4SJ24B/29.pdf},
Issn = {1098-0121, 1550-235X},
Journal = {Phys. Rev. B},
Language = {en},
Month = jul,
Number = {3},
Pages = {033103},
Title = {Correlation Energy of the Spin-Polarized Uniform Electron Gas at High Density},
Volume = {84},
Year = {2011},
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 = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-12-11 14:10:34 +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},
Month = jun,
Number = {23},
Pages = {233102},
Title = {Exact Energy of the Spin-Polarized Two-Dimensional Electron Gas at High Density},
Volume = {83},
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 = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1063/1.3665393},
File = {/Users/loos/Zotero/storage/R8SHV7JI/31.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {21},
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 = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-12-11 14:10:25 +0100},
Doi = {10.1103/PhysRevLett.108.083002},
File = {/Users/loos/Zotero/storage/D5YVLEB5/34.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = feb,
Number = {8},
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 = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1080/00268976.2012.679634},
File = {/Users/loos/Zotero/storage/H82N8B89/35.pdf},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = oct,
Number = {19-20},
Pages = {2337-2342},
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 = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1002/qua.23155},
File = {/Users/loos/Zotero/storage/PMVR53GF/33.pdf},
Issn = {00207608},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Month = mar,
Number = {6},
Pages = {1712-1716},
Title = {Leading-Order Behavior of the Correlation Energy in the Uniform Electron Gas},
Volume = {112},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.23155}}
@article{Loos_2012c,
Author = {Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1016/j.physleta.2012.05.010},
File = {/Users/loos/Zotero/storage/JUPS4RAD/36.pdf},
Issn = {03759601},
Journal = {Phys. Lett. A},
Language = {en},
Month = may,
Number = {26-27},
Pages = {1997-2000},
Title = {Understanding Excitons Using Spherical Geometry},
Volume = {376},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1016/j.physleta.2012.05.010}}
@article{Loos_2013,
Author = {Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1063/1.4790613},
File = {/Users/loos/Zotero/storage/47LGX76U/37.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {6},
Pages = {064108},
Title = {High-Density Correlation Energy Expansion of the One-Dimensional Uniform Electron Gas},
Volume = {138},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4790613}}
@article{Loos_2013a,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1063/1.4802589},
File = {/Users/loos/Zotero/storage/5Q2YJGTX/38.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {16},
Pages = {164124},
Title = {Uniform Electron Gases. {{I}}. {{Electrons}} on a Ring},
Volume = {138},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4802589}}
@article{Loos_2014,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1016/j.physleta.2013.11.045},
File = {/Users/loos/Zotero/storage/BRNDKC4F/40.pdf},
Issn = {03759601},
Journal = {Phys. Lett. A},
Language = {en},
Month = jan,
Number = {4},
Pages = {329-333},
Title = {Exact Wave Functions for Concentric Two-Electron Systems},
Volume = {378},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1016/j.physleta.2013.11.045}}
@article{Loos_2014a,
Author = {Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-12-11 14:02:09 +0100},
Doi = {10.1103/PhysRevA.89.052523},
File = {/Users/loos/Zotero/storage/E8XZBSLG/42.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = may,
Number = {5},
Pages = {052523},
Title = {Generalized Local-Density Approximation and One-Dimensional Finite Uniform Electron Gases},
Volume = {89},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.89.052523}}
@article{Loos_2014b,
Author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1063/1.4867910},
File = {/Users/loos/Zotero/storage/QD667QG2/41.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {18A524},
Title = {Uniform Electron Gases. {{II}}. {{The}} Generalized Local Density Approximation in One Dimension},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4867910}}
@article{Loos_2015a,
Author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:21 +0200},
Doi = {10.1039/C4CP03571B},
File = {/Users/loos/Zotero/storage/4JXMCN8L/44.pdf},
Issn = {1463-9076, 1463-9084},
Journal = {Phys. Chem. Chem. Phys.},
Language = {en},
Number = {5},
Pages = {3196-3206},
Title = {Chemistry in One Dimension},
Volume = {17},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1039/C4CP03571B}}
@article{Loos_2015d,
Author = {Loos, Pierre-Fran{\c c}ois and Bloomfield, Nathaniel J. and Gill, Peter M. W.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:35 +0200},
Doi = {10.1063/1.4935374},
File = {/Users/loos/Zotero/storage/HEH82IUH/47.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {18},
Pages = {181101},
Shorttitle = {Communication},
Title = {Communication: {{Three}}-Electron Coalescence Points in Two and Three Dimensions},
Volume = {143},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4935374}}
@article{Loos_2015b,
Author = {Loos, Pierre-Fran{\c c}ois and Bressanini, Dario},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1063/1.4922159},
File = {/Users/loos/Zotero/storage/UBTEMR7G/45.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jun,
Number = {21},
Pages = {214112},
Title = {Nodal Surfaces and Interdimensional Degeneracies},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4922159}}
@article{Loos_2016,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 23:04:36 +0200},
Doi = {10.1002/wcms.1257},
File = {/Users/loos/Zotero/storage/HEXYAMEN/50.pdf},
Issn = {17590876},
Journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.},
Language = {en},
Month = jul,
Number = {4},
Pages = {410-429},
Shorttitle = {The Uniform Electron Gas},
Title = {The Uniform Electron Gas},
Volume = {6},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1257}}
@article{Loos_2017,
Author = {Loos, Pierre-Fran{\c c}ois and Rivail, Jean-Louis and Assfeld, Xavier},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1007/s00894-017-3347-3},
File = {/Users/loos/Zotero/storage/BFLICA2H/55.pdf},
Issn = {1610-2940, 0948-5023},
Journal = {J. Mol. Model.},
Language = {en},
Month = jun,
Number = {6},
Title = {Iterative Stochastic Subspace Self-Consistent Field Method},
Volume = {23},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1007/s00894-017-3347-3}}
@article{Loos_2017a,
Author = {Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1063/1.4978409},
File = {/Users/loos/Zotero/storage/NJ3WTVZZ/54.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {11},
Pages = {114108},
Title = {Exchange Functionals Based on Finite Uniform Electron Gases},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4978409}}
@article{Moreau_2004,
Author = {Moreau, Y. and Loos, P.-F. and Assfeld, X.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1007/s00214-004-0581-4},
File = {/Users/loos/Zotero/storage/I2GBGPYP/1.pdf},
Issn = {1432-881X, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Month = sep,
Number = {4},
Shorttitle = {Solvent Effects on the Asymmetric {{Diels}}?},
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{Preat_2007,
Author = {Preat, Julien and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier and Jacquemin, Denis and Perp\`ete, Eric A.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1016/j.theochem.2006.12.047},
File = {/Users/loos/Zotero/storage/4BZSHB49/7.pdf},
Issn = {01661280},
Journal = {J. Mol. Struct. THEOCHEM},
Language = {en},
Month = apr,
Number = {1-3},
Pages = {85-91},
Shorttitle = {A {{TD}}-{{DFT}} Investigation of {{UV}} Spectra of Pyrano\"idic Dyes},
Title = {A {{TD}}-{{DFT}} Investigation of {{UV}} Spectra of Pyrano\"idic Dyes: {{A NCM}} vs {{PCM}} Comparison},
Volume = {808},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1016/j.theochem.2006.12.047}}
@article{Preat_2007a,
Author = {Preat, Julien and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier and Jacquemin, Denis and Perp\`ete, Eric A.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1002/qua.21182},
File = {/Users/loos/Zotero/storage/D5F3ED8Z/4.pdf},
Issn = {00207608, 1097461X},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Number = {3},
Pages = {574-585},
Shorttitle = {{{DFT}} and {{TD}}-{{DFT}} Investigation of {{IR}} and {{UV}} Spectra of Solvated Molecules},
Title = {{{DFT}} and {{TD}}-{{DFT}} Investigation of {{IR}} and {{UV}} Spectra of Solvated Molecules: {{Comparison}} of Two {{SCRF}} Continuum Models},
Volume = {107},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.21182}}
@inproceedings{Rivail_2006,
Author = {Rivail, J. L. and Bouchy, A. and Loos, P. F.},
Booktitle = {Anales de La {{Asociaci\'on Qu\'imica Argentina}}},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
File = {/Users/loos/Zotero/storage/XGMNTL9R/3.pdf},
Pages = {19--26},
Publisher = {{SciELO Argentina}},
Title = {Electronic Factors Favouring the Cis Conformation in Proline Peptidic Bonds},
Volume = {94},
Year = {2006}}
@article{Rogers_2016,
Author = {Rogers, Fergus J. M. and Ball, Caleb J. and Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-12-13 10:41:28 +0100},
Doi = {10.1103/PhysRevB.93.235114},
File = {/Users/loos/Zotero/storage/PD5I8W55/51.pdf},
Issn = {2469-9950, 2469-9969},
Journal = {Phys. Rev. B},
Language = {en},
Month = jun,
Number = {23},
Pages = {235114},
Title = {Symmetry-Broken Local-Density Approximation for One-Dimensional Systems},
Volume = {93},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.93.235114}}
@article{Rogers_2017,
Author = {Rogers, Fergus JM and Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2020-02-15 20:58:25 +0100},
Doi = {10.1063/1.4974839},
File = {/Users/loos/Zotero/storage/EJULV3C4/53.pdf},
Journal = {J. Chem. Phys.},
Number = {4},
Pages = {044114},
Title = {Excited-State {{Wigner}} Crystals},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4974839}}
@article{Tognetti_2016,
Author = {Tognetti, Vincent and Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1063/1.4940919},
File = {/Users/loos/Zotero/storage/B35RYULA/48.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {5},
Pages = {054108},
Title = {Natural Occupation Numbers in Two-Electron Quantum Rings},
Volume = {144},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4940919}}
@article{Zhao_2011,
Author = {Zhao, Yan and Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-24 22:57:04 +0200},
Date-Modified = {2018-10-24 22:57:04 +0200},
Doi = {10.1103/PhysRevA.84.032513},
File = {/Users/loos/Zotero/storage/27Q3DAWX/30.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = sep,
Number = {3},
Title = {Correlation Energy of Anisotropic Quantum Dots},
Volume = {84},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.84.032513}}
@article{Abrams_2005,
Author = {Abrams, Micah L. and Sherrill, C. David},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.cplett.2005.06.107},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Aug},
Number = {1-3},
Pages = {121--124},
Publisher = {Elsevier BV},
Title = {Important configurations in configuration interaction and coupled-cluster wave functions},
Url = {http://dx.doi.org/10.1016/j.cplett.2005.06.107},
Volume = {412},
Year = {2005},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}}
@article{Alam_2016,
Author = {Alam, Md. Mehboob and Knecht, Stefan and Fromager, Emmanuel},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-12-11 14:04:55 +0100},
Doi = {10.1103/PhysRevA.94.012511},
File = {/Users/loos/Zotero/storage/33GM5I2K/Alam et al. - 2016 - Ghost-interaction correction in ensemble density-f.pdf},
Issn = {2469-9926, 2469-9934},
Journal = {Phys. Rev. A},
Language = {en},
Month = jul,
Number = {1},
Pages = {012511},
Title = {Ghost-Interaction Correction in Ensemble Density-Functional Theory for Excited States with and without Range Separation},
Volume = {94},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.94.012511}}
@article{Alam_2017,
Author = {Alam, Md. Mehboob and Deur, Killian and Knecht, Stefan and Fromager, Emmanuel},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Andersson_1990,
Author = {Andersson, Kerstin. and Malmqvist, Per Aake. and Roos, Bjoern O. and Sadlej, Andrzej J. and Wolinski, Krzysztof.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/j100377a012},
Journal = {J. Phys. Chem.},
Number = {14},
Pages = {5483--5488},
Title = {Second-Order Perturbation Theory With a CASSCF Reference Function},
Url = {http://dx.doi.org/10.1021/j100377a012},
Volume = {94},
Year = {1990},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100377a012}}
@article{Angeli_2001a,
Author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Angeli_2008,
Author = {C. Angeli},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Comput. Chem.},
Pages = {1319--1333},
Title = {On the Nature of the π → π∗ Ionic Excited States: The V State of Ethene as a Prototype},
Volume = {30},
Year = {2008}}
@article{Angeli_2009,
Author = {Angeli, C. and Cimiraglia, Renzo and Cestarri, M.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Theor. Chem. Acc.},
Pages = {287--298},
Title = {A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine},
Volume = {123},
Year = {2009}}
@article{Angeli_2010,
Author = {Angeli, Celestino},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Angeli_2012,
Author = {Angeli, Celestino and Cimiraglia, Renzo and Pastore, Mariachiara},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1080/00268976.2012.689872},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = dec,
Number = {23},
Pages = {2963-2968},
Shorttitle = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction},
Title = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction: The Carbon Dimer as a Test Case},
Volume = {110},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2012.689872}}
@article{Applencourt_2014,
Author = {Peter Belohorec and Stuart M. Rothstein and Jan Vrbik},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.464838},
Journal = {J. Chem. Phys.},
Number = {8},
Pages = {6401-6405},
Title = {Infinitesimal differential diffusion quantum Monte Carlo study of CuH spectroscopic constants},
Url = {https://doi.org/10.1063/1.464838},
Volume = {98},
Year = {1993},
Bdsk-Url-1 = {https://doi.org/10.1063/1.464838},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.464838}}
@article{Aquilante_2003,
Author = {Aquilante, Francesco and Barone, Vincenzo and Roos, Bj\"orn O.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1625363},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {23},
Pages = {12323-12334},
Title = {A Theoretical Investigation of Valence and {{Rydberg}} Electronic States of Acrolein},
Volume = {119},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1625363}}
@article{Arenas_2006,
Author = {Arenas, Juan F. and Otero, Juan C. and Pel{\'a}ez, Daniel and Soto, Juan},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/jo051897r},
Eprint = {http://dx.doi.org/10.1021/jo051897r},
Journal = {J. Org. Chem.},
Number = {3},
Pages = {983--991},
Title = {CASPT2 Study of the Decomposition of Nitrosomethane and Its Tautomerization Reactions in the Ground and Low-Lying Excited States},
Url = {http://dx.doi.org/10.1021/jo051897r},
Volume = {71},
Year = {2006},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo051897r}}
@article{arxiv,
Author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/bk-2016-1234.ch002},
Eprint = {arXiv:1607.06742},
Title = {Using CIPSI nodes in diffusion Monte Carlo},
Year = {2016},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/bk-2016-1234.ch002}}
@article{Aspuru-Guzik_2004,
Author = {Aspuru-Guzik, Al{\'a}n and El Akramine, Ouafae and Grossman, Jeffrey C. and Lester, William A.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1646356},
File = {/Users/loos/Zotero/storage/ISSJNVRU/Aspuru-Guzik et al. - 2004 - Quantum Monte Carlo for electronic excitations of .pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {7},
Pages = {3049-3050},
Title = {Quantum {{Monte Carlo}} for Electronic Excitations of Free-Base Porphyrin},
Volume = {120},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1646356}}
@article{Assaraf_2000,
Author = {Assaraf, Roland and Caffarel, Michel and Khelif, Anatole},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/physreve.61.4566},
Issn = {1095-3787},
Journal = {Phys. Rev. E},
Month = {Apr},
Number = {4},
Pages = {4566--4575},
Publisher = {American Physical Society (APS)},
Title = {Diffusion Monte Carlo methods with a fixed number of walkers},
Url = {http://dx.doi.org/10.1103/PhysRevE.61.4566},
Volume = {61},
Year = {2000},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevE.61.4566},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physreve.61.4566}}
@article{Assaraf_2007,
Author = {Assaraf, Roland and Caffarel, Michel and Scemama, Anthony},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/physreve.75.035701},
Issn = {1550-2376},
Journal = {Phys. Rev. E},
Month = {Mar},
Number = {3},
Publisher = {American Physical Society (APS)},
Title = {Improved Monte Carlo estimators for the one-body density},
Url = {http://dx.doi.org/10.1103/PhysRevE.75.035701},
Volume = {75},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevE.75.035701},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physreve.75.035701}}
@article{Austin_2012,
Author = {Austin, Brian M. and Zubarev, Dmitry Yu. and Lester, William A.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/cr2001564},
Issn = {1520-6890},
Journal = {Chem. Rev.},
Month = {Jan},
Number = {1},
Pages = {263--288},
Publisher = {American Chemical Society (ACS)},
Title = {Quantum Monte Carlo and Related Approaches},
Url = {http://dx.doi.org/10.1021/cr2001564},
Volume = {112},
Year = {2012},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/cr2001564}}
@article{Bajdich_2005,
Author = {M. Bajdich and L. Mitas and G. Drobny and L. K. Wagner},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Phys. Rev. B},
Pages = {075131},
Title = {Approximate and exact nodes of fermionic wavefunctions: Coordinate transformations and topologies},
Volume = {72},
Year = {2005}}
@article{Bande_2006,
Author = {Bande, Annika and L{\"u}chow, Arne and Della Sala, Fabio and G{\"o}rling, Andreas},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.2180773},
File = {/Users/loos/Zotero/storage/GVIXPN3P/Bande et al. - 2006 - Rydberg states with quantum Monte Carlo.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {11},
Pages = {114114},
Title = {Rydberg States with Quantum {{Monte Carlo}}},
Volume = {124},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2180773}}
@article{Bande_2008,
Author = {Bande, Annika and L{\"u}chow, Arne},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1039/b803571g},
Issn = {1463-9084},
Journal = {Phys. Chem. Chem. Phys.},
Number = {23},
Pages = {3371},
Publisher = {Royal Society of Chemistry (RSC)},
Title = {Vanadium oxide compounds with quantum Monte Carlo},
Url = {http://dx.doi.org/10.1039/b803571g},
Volume = {10},
Year = {2008},
Bdsk-Url-1 = {http://dx.doi.org/10.1039/b803571g}}
@article{Barca_2018a,
Author = {Barca, Giuseppe M. J. and Gilbert, Andrew T. B. and Gill, Peter M. W.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/acs.jctc.7b00994},
File = {/Users/loos/Zotero/storage/TZI6VUVB/Barca et al. - 2018 - Simple Models for Difficult Electronic Excitations.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory. Comput.},
Language = {en},
Month = mar,
Number = {3},
Pages = {1501-1509},
Title = {Simple {{Models}} for {{Difficult Electronic Excitations}}},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00994}}
@article{Barca_2018b,
Author = {Barca, Giuseppe M. J. and Gilbert, Andrew T. B. and Gill, Peter M. W.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/acs.jctc.7b00963},
File = {/Users/loos/Zotero/storage/YB83ST3I/Barca et al. - 2018 - Excitation Number Characterizing Multiply Excited.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory. Comput.},
Language = {en},
Month = jan,
Number = {1},
Pages = {9-13},
Shorttitle = {Excitation {{Number}}},
Title = {Excitation {{Number}}: {{Characterizing Multiply Excited States}}},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00963}}
@article{Bauschlicher_1995,
Author = {Bauschlicher, Charles W. and Ma\^{i}tre, Philippe},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1007/s002140050068},
Issn = {0040-5744},
Journal = {Theor. Chem. Acc.},
Number = {2},
Pages = {189},
Publisher = {Springer Nature},
Title = {Theoretical study of the first transition row oxides and sulfides},
Url = {http://dx.doi.org/10.1007/s002140050068},
Volume = {90},
Year = {1995},
Bdsk-Url-1 = {http://dx.doi.org/10.1007/s002140050068}}
@article{Belohorec_93,
Author = {Peter Belohorec and Stuart M. Rothstein and Jan Vrbik},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.464838},
Journal = {J. Chem. Phys.},
Number = {8},
Pages = {6401-6405},
Title = {Infinitesimal differential diffusion quantum Monte Carlo study of CuH spectroscopic constants},
Url = {https://doi.org/10.1063/1.464838},
Volume = {98},
Year = {1993},
Bdsk-Url-1 = {https://doi.org/10.1063/1.464838},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.464838}}
@article{Bender_1969,
Author = {Bender, Charles F. and Davidson, Ernest R.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/physrev.183.23},
Issn = {0031-899X},
Journal = {Phys. Rev.},
Month = {Jul},
Number = {1},
Pages = {23--30},
Publisher = {American Physical Society (APS)},
Title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
Url = {http://dx.doi.org/10.1103/physrev.183.23},
Volume = {183},
Year = {1969},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/physrev.183.23}}
@article{Berge_s_2008,
Author = {Berg{\`e}s, Jacqueline and Varmenot, Nicolas and Scemama, Anthony and Abedinzadeh, Zohreh and Bobrowski, Krzysztof},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/jp711944v},
Issn = {1520-5215},
Journal = {J. Phys. Chem. A},
Month = {Jul},
Number = {30},
Pages = {7015--7026},
Publisher = {American Chemical Society (ACS)},
Title = {Energies, Stability and Structure Properties of Radicals Derived from Organic Sulfides Containing an Acetyl Group after the*OH Attack: ab Initio and DFT Calculations vs Experiment},
Url = {http://dx.doi.org/10.1021/jp711944v},
Volume = {112},
Year = {2008},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp711944v}}
@article{Bernardi_1990,
Author = {Bernardi, Fernando and De, Sushovan and Olivucci, Massimo and Robb, Michael A.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ja00161a013},
Issn = {0002-7863},
Journal = {Journal of the American Chemical Society},
Language = {en},
Month = feb,
Number = {5},
Pages = {1737-1744},
Shorttitle = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions},
Title = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions: Evidence for Real Conical Intersections},
Volume = {112},
Year = {1990},
Bdsk-Url-1 = {https://doi.org/10.1021/ja00161a013}}
@article{Bernardi_1996,
Author = {Bernardi, Fernando and Olivucci, Massimo and Robb, Michael A.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1039/cs9962500321},
Issn = {0306-0012, 1460-4744},
Journal = {Chemical Society Reviews},
Language = {en},
Number = {5},
Pages = {321},
Title = {Potential Energy Surface Crossings in Organic Photochemistry},
Volume = {25},
Year = {1996},
Bdsk-Url-1 = {https://doi.org/10.1039/cs9962500321}}
@article{Blunt_2015,
Author = {Blunt, N. S. and Smart, Simon D. and Booth, George H. and Alavi, Ali},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4932595},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = oct,
Number = {13},
Pages = {134117},
Title = {An Excited-State Approach within Full Configuration Interaction Quantum {{Monte Carlo}}},
Volume = {143},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4932595}}
@article{Blunt_2017,
Author = {Blunt, N. S. and Neuscamman, Eric},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4998197},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {19},
Pages = {194101},
Shorttitle = {Charge-Transfer Excited States},
Title = {Charge-Transfer Excited States: {{Seeking}} a Balanced and Efficient Wave Function Ansatz in Variational {{Monte Carlo}}},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4998197}}
@article{Blunt_2018,
Author = {N. S. Blunt},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.5037923},
Journal = {J. Chem. Phys.},
Pages = {221101},
Title = {An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo},
Volume = {148},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5037923}}
@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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Boggio-Pasqua_2004,
Author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Klene, Michael and Robb, Michael A.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1690756},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {17},
Pages = {7849-7860},
Title = {A Computational Strategy for Geometry Optimization of Ionic and Covalent Excited States, Applied to Butadiene and Hexatriene},
Volume = {120},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1690756}}
@article{Boggio-Pasqua_2007,
Author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Robb, Michael A.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/jo070452v},
Issn = {0022-3263, 1520-6904},
Journal = {The Journal of Organic Chemistry},
Language = {en},
Month = jun,
Number = {12},
Pages = {4497-4503},
Title = {Toward a {{Mechanistic Understanding}} of the {{Photochromism}} of {{Dimethyldihydropyrenes}}},
Volume = {72},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1021/jo070452v}}
@article{Bomble_2004,
Author = {Bomble, Yannick J. and Sattelmeyer, Kurt W. and Stanton, John F. and Gauss, J\"urgen},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1780159},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {11},
Pages = {5236-5240},
Title = {On the Vertical Excitation Energy of Cyclopentadiene},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1780159}}
@article{Booth_2009,
Author = {Booth, George H. and Thom, Alex J. W. and Alavi, Ali},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3193710},
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},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = aug,
Number = {5},
Pages = {054106},
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},
Url = {http://aip.scitation.org/doi/full/10.1063/1.3193710},
Urldate = {2017-11-13},
Volume = {131},
Year = {2009},
Bdsk-Url-1 = {http://aip.scitation.org/doi/full/10.1063/1.3193710},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3193710}}
@article{Booth_2011,
Author = {Booth, George H. and Cleland, Deidre and Thom, Alex J. W. and Alavi, Ali},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3624383},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {8},
Pages = {084104},
Shorttitle = {Breaking the Carbon Dimer},
Title = {Breaking the Carbon Dimer: {{The}} Challenges of Multiple Bond Dissociation with Full Configuration Interaction Quantum {{Monte Carlo}} Methods},
Volume = {135},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3624383}}
@article{Boschen_2014,
Author = {Boschen, Jeffery S. and Theis, Daniel and Ruedenberg, Klaus and Windus, Theresa L.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1007/s00214-013-1425-x},
Issn = {1432-881X, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Month = feb,
Number = {2},
Title = {Accurate Ab Initio Potential Energy Curves and Spectroscopic Properties of the Four Lowest Singlet States of {{C2}}},
Volume = {133},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1007/s00214-013-1425-x}}
@article{Bouabca_2009,
Author = {Bouab{\c c}a, Thomas and Ben Amor, Nadia and Maynau, Daniel and Caffarel, Michel},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3086023},
File = {/Users/loos/Zotero/storage/3KDG45R5/Bouab{\c c}a et al. - 2009 - A study of the fixed-node error in quantum Monte C.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {11},
Pages = {114107},
Shorttitle = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions},
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},
Volume = {130},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3086023}}
@incollection{Bressanini_2001,
Author = {D. Bressanini and D. M. Ceperley and P. Reynolds},
Booktitle = {Recent Advances in Quantum Monte Carlo Methods},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Editor = {W. A. {Lester Jr.} and S. M. Rothstein and S. Tanaka},
Publisher = {World Scientfic},
Title = {What do we know about wave function nodes?},
Volume = {2},
Year = {2001}}
@article{Bressanini_2005a,
Author = {D. Bressanini and P. J. Reynolds},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Phys. Rev. Lett.},
Pages = {110201},
Title = {Unexpected Symmetry in the Nodal Structure of the He Atom},
Volume = {95},
Year = {2005}}
@article{Bressanini_2005b,
Author = {D. Bressanini and G. Morosi and S. Tarasco},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Phys.},
Pages = {204109},
Title = {An investigation of nodal structures and the construction of trial wave functions},
Volume = {123},
Year = {2005}}
@article{Bressanini_2008,
Author = {D. Bressanini and G. Morosi},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Phys.},
Pages = {054103},
Title = {On the nodal structure of single-particle approximation based atomic wave functions},
Volume = {129},
Year = {2008}}
@article{Bressanini_2012,
Author = {D. Bressanini},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Phys. Rev. B},
Pages = {115120},
Title = {Implications of the two nodal domains conjecture for ground state fermionic wave functions},
Volume = {86},
Year = {2012}}
@article{Bridgeman_2000,
Author = {Bridgeman, Adam J. and Rothery, Joanne},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1039/a906523g},
Issn = {1364-5447},
Journal = {J. Chem. Soc. Dalton Trans.},
Number = {2},
Pages = {211--218},
Publisher = {Royal Society of Chemistry (RSC)},
Title = {Periodic trends in the diatomic monoxides and monosulfides of the 3d transition metals},
Url = {http://dx.doi.org/10.1039/a906523g},
Year = {2000},
Bdsk-Url-1 = {http://dx.doi.org/10.1039/a906523g}}
@article{Budzak_2017,
Author = {Budz{\'a}k, {\v S}. and Scalmani, G. and Jacquemin, D.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Theory Comput.},
Pages = {6237--6252},
Title = {Accurate Excited-State Geometries: a CASPT2 and Coupled-Cluster Reference Database for Small Molecules},
Volume = {13},
Year = {2017}}
@article{Buendia_2006,
Author = {E. Buend{\'\i}a and F.J. G{\'a}lvez and A. Sarsa},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {https://doi.org/10.1016/j.cplett.2006.07.027},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Number = {4},
Pages = {241 - 244},
Title = {Correlated wave functions for the ground state of the atoms Li through Kr},
Url = {http://www.sciencedirect.com/science/article/pii/S0009261406010372},
Volume = {428},
Year = {2006},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261406010372},
Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2006.07.027}}
@article{Buendia_2013,
Author = {E. Buend{\'\i}a and F.J. G{\'a}lvez and P. Maldonado and A. Sarsa},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {https://doi.org/10.1016/j.cplett.2012.12.055},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Number = {Supplement C},
Pages = {12 - 17},
Title = {Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms},
Url = {http://www.sciencedirect.com/science/article/pii/S0009261413000079},
Volume = {559},
Year = {2013},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413000079},
Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2012.12.055}}
@article{Buenker_1968,
Author = {Buenker, Robert J. and Peyerimhoff, Sigrid D.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1007/BF00528266},
Issn = {0040-5744, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Number = {3},
Pages = {183-199},
Title = {{{CI}} Method for the Study of General Molecular Potentials},
Volume = {12},
Year = {1968},
Bdsk-Url-1 = {https://doi.org/10.1007/BF00528266}}
@article{Buenker_2014,
Author = {Buenker, Robert J. and Phillips, Robin A. and Krebs, Stefan and Liebermann, Heinz-Peter and Alekseyev, Aleksey B. and Funke, Peter},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1007/s00214-014-1468-7},
File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/9C9YFWDL/Buenker et al. - 2014 - The Wuppertal multireference configuration interac.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/8KCIVRJS/10.html:text/html},
Issn = {1432-881X, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Month = apr,
Number = {4},
Pages = {1468},
Title = {The {Wuppertal} multireference configuration interaction ({MRD}-{CI}) program system},
Url = {https://link.springer.com/article/10.1007/s00214-014-1468-7},
Urldate = {2017-11-13},
Volume = {133},
Year = {2014},
Bdsk-Url-1 = {https://link.springer.com/article/10.1007/s00214-014-1468-7},
Bdsk-Url-2 = {http://dx.doi.org/10.1007/s00214-014-1468-7}}
@article{Bunge_2006,
Author = {Bunge, Carlos F. and Carb{\'o}-Dorca, Ramon},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.2207621},
File = {Snapshot:/home/scemama/Dropbox/Zotero/storage/SB8DJGT3/1.html:text/html},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = jul,
Number = {1},
Pages = {014108},
Title = {Select-divide-and-conquer method for large-scale configuration interaction},
Url = {http://aip.scitation.org/doi/abs/10.1063/1.2207621},
Urldate = {2017-11-17},
Volume = {125},
Year = {2006},
Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.2207621},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2207621}}
@article{Burkatzki_2007,
Author = {Burkatzki, M. and Filippi, C. and Dolg, M.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.2741534},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jun},
Number = {23},
Pages = {234105},
Publisher = {AIP Publishing},
Title = {Energy-consistent pseudopotentials for quantum Monte Carlo calculations},
Url = {http://dx.doi.org/10.1063/1.2741534},
Volume = {126},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2741534}}
@article{Burkatzki_2008,
Author = {Burkatzki, M. and Filippi, Claudia and Dolg, M.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.2987872},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Oct},
Number = {16},
Pages = {164115},
Publisher = {AIP Publishing},
Title = {Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations},
Url = {http://dx.doi.org/10.1063/1.2987872},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2987872}}
@article{Bytautas_2009,
Author = {Bytautas, Laimutis and Ruedenberg, Klaus},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.chemphys.2008.11.021},
Issn = {0301-0104},
Journal = {Chem. Phys.},
Month = {Feb},
Number = {1-3},
Pages = {64--75},
Publisher = {Elsevier BV},
Title = {A priori identification of configurational deadwood},
Url = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021},
Volume = {356},
Year = {2009},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}}
@article{Caffarel_2005,
Author = {Michel Caffarel and Jean-Pierre Daudey and Jean-Louis Heully and Alejandro Ram{\'\i}rez-Sol{\'\i}s},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.2011393},
Journal = {J. Chem. Phys.},
Number = {9},
Pages = {094102},
Title = {Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: Spectroscopy of the copper atom},
Url = {https://doi.org/10.1063/1.2011393},
Volume = {123},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2011393},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2011393}}
@article{Caffarel_2007,
Author = {Caffarel, Michel and Hern{\'a}ndez-Lamoneda, Ram{\'o}n and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/physrevlett.99.153001},
Issn = {1079-7114},
Journal = {Phys. Rev. Lett.},
Month = {Oct},
Number = {15},
Publisher = {American Physical Society (APS)},
Title = {Multireference Quantum Monte Carlo Study of theO4Molecule},
Url = {http://dx.doi.org/10.1103/PhysRevLett.99.153001},
Volume = {99},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.99.153001},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevlett.99.153001}}
@article{Caffarel_2009,
Author = {Caffarel, Michel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1007/s00214-009-0713-y},
Issn = {1432-2234},
Journal = {Theor. Chem. Acc.},
Month = {Dec},
Number = {3-4},
Pages = {275--287},
Publisher = {Springer Nature},
Title = {The lithium--thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry},
Url = {http://dx.doi.org/10.1007/s00214-009-0713-y},
Volume = {126},
Year = {2009},
Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-009-0713-y}}
@article{Caffarel_2010,
Author = {Thomas Bouab\c{c}a and Beno\^{i}t Bra\"{\i}da and Michel Caffarel},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3457364},
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},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3457364}}
@article{Caffarel_2014,
Author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ct5004252},
Issn = {1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = {Dec},
Number = {12},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4947093},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Apr},
Number = {15},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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}}
@article{Cai_2000c,
Author = {Zheng-Li Cai and David J. Tozer and Jeffrey R. Reimers},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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}}
@article{Caricato_2010,
Author = {Caricato, M. and Trucks, G. W. and Frisch, M. J. and Wiberg, K. B.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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}
@inbook{Casida,
Author = {M. E. Casida},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Editor = {D. P. Chong},
Pages = {155},
Publisher = {World Scientific, Singapore},
Title = {Recent Advances in Density Functional Methods},
Year = {1995}}
@article{Casida_1998,
Author = {Casida, Mark E. and Jamorski, Christine and Casida, Kim C. and Salahub, Dennis R.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.475855},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {11},
Pages = {4439-4449},
Shorttitle = {Molecular Excitation Energies to High-Lying Bound States from Time-Dependent Density-Functional Response Theory},
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},
Volume = {108},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1063/1.475855}}
@article{Casida_2000,
Author = {Casida, Mark E. and Salahub, Dennis R.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1319649},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {20},
Pages = {8918-8935},
Shorttitle = {Asymptotic Correction Approach to Improving Approximate Exchange\textendash{}Correlation Potentials},
Title = {Asymptotic Correction Approach to Improving Approximate Exchange\textendash{}Correlation Potentials: {{Time}}-Dependent Density-Functional Theory Calculations of Molecular Excitation Spectra},
Volume = {113},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1319649}}
@article{Casula_2006,
Author = {Casula, Michele},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/physrevb.74.161102},
Issn = {1550-235X},
Journal = {Phys. Rev. B},
Month = {Oct},
Number = {16},
Publisher = {American Physical Society (APS)},
Title = {Beyond the locality approximation in the standard diffusion Monte Carlo method},
Url = {http://dx.doi.org/10.1103/PhysRevB.74.161102},
Volume = {74},
Year = {2006},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.74.161102},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevb.74.161102}}
@article{Casula_2009,
Author = {Casula, Michele and Marchi, Mariapia and Azadi, Sam and Sorella, Sandro},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.cplett.2009.07.005},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Aug},
Number = {4-6},
Pages = {255--258},
Publisher = {Elsevier BV},
Title = {A consistent description of the iron dimer spectrum with a correlated single-determinant wave function},
Url = {http://dx.doi.org/10.1016/j.cplett.2009.07.005},
Volume = {477},
Year = {2009},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2009.07.005}}
@article{Casula_2010,
Author = {Casula, Michele and Moroni, Saverio and Sorella, Sandro and Filippi, Claudia},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3380831},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Apr},
Number = {15},
Pages = {154113},
Publisher = {AIP Publishing},
Title = {Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited},
Url = {http://dx.doi.org/10.1063/1.3380831},
Volume = {132},
Year = {2010},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3380831}}
@article{Casida_2012,
author = {Casida, M.E. and Huix-Rotllant, M.},
title = {Progress in Time-Dependent Density-Functional Theory},
journal = {Annu. Rev. Phys. Chem.},
volume = {63},
pages = {287},
year = {2012},
}
@article{Catalan_2006,
Author = {Catal\'an, J. and {de Paz}, J. L. G.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Cave_2004,
Author = {Cave, Robert J. and Zhang, Fan and Maitra, Neepa T. and Burke, Kieron},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = may,
Number = {1-3},
Pages = {39-42},
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}}
@article{Cave_2004a,
Author = {Cave, Robert J. and Zhang, Fan and Maitra, Neepa T. and Burke, Kieron},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = may,
Number = {1-3},
Pages = {39-42},
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}}
@inbook{Ceperley_1979,
Author = {D. M. Ceperley and M. H. Kalos},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Editor = {K. Binder},
Publisher = {Springer Verlag, Berlin},
Title = {Monte Carlo Methods in Statistical Physics},
Year = {1979}}
@article{Ceperley_1991,
Author = {D. M. Ceperley},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Stat. Phys.},
Pages = {1237},
Title = {Fermion Nodes},
Volume = {63},
Year = {1991}}
@article{Chen_2016,
Author = {Chen, Ji and Zen, Andrea and Brandenburg, Jan Gerit and Alf\`e, Dario and Michaelides, Angelos},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/PhysRevB.94.220102},
Issue = {22},
Journal = {Phys. Rev. B},
Month = {Dec},
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},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.94.220102}}
@article{Chien_2018,
Author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/acs.jpca.8b01554},
File = {/Users/loos/Zotero/storage/J96RZ7JP/Chien et al. - 2018 - Excited States of Methylene, Polyenes, and Ozone f.pdf},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = mar,
Number = {10},
Pages = {2714--2722},
Title = {Excited {{States}} of {{Methylene}}, {{Polyenes}}, and {{Ozone}} from {{Heat}}-{{Bath Configuration Interaction}}},
Volume = {122},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.8b01554}}
@article{Christiansen_1991,
Author = {P. A. Christiansen},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.461491},
Journal = {J. Chem. Phys.},
Number = {1},
Pages = {361-363},
Title = {Relativistic effective potentials in transition metal quantum Monte Carlo simulations},
Url = {https://doi.org/10.1063/1.461491},
Volume = {95},
Year = {1991},
Bdsk-Url-1 = {https://doi.org/10.1063/1.461491},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.461491}}
@article{Christiansen_1995,
Author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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{Christiansen_1995b,
Author = {Christiansen, Ove and Koch, Henrik and J{\o}rgensen, Poul},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {http://dx.doi.org/10.1063/1.470315},
Journal = {J. Chem. Phys.},
Number = {17},
Pages = {7429-7441},
Title = {Response Functions in the CC3 Iterative Triple Excitation Model},
Url = {http://scitation.aip.org/content/aip/journal/jcp/103/17/10.1063/1.470315},
Volume = {103},
Year = {1995},
Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/103/17/10.1063/1.470315},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.470315}}
@article{Christiansen_1998,
Author = {Christiansen, Ove and Stanton, John F. and Gauss, J\"urgen},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.475801},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {10},
Pages = {3987-4001},
Title = {A Coupled Cluster Study of the 1 {{1A1g}} and 1 {{1B2u}} States of Benzene},
Volume = {108},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1063/1.475801}}
@article{Chuvylkin_2010,
Author = {N. D. Chuvylkin and E. A. Smolenskiі and N. S. Zefirov},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Doklady Physics},
Pages = {443},
Title = {An Insufficient Adequacy of Node Surfaces of Multielectron Wave Functions in the Hartree--Fock Approximation},
Volume = {55},
Year = {2010}}
@article{Chuvylkin_2010a,
Author = {N. D. Chuvylkin and E. A. Smolenskiі and I. V. Kuzmin and N. S. Zefirov},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Russian Chem. Bull.},
Pages = {2005},
Volume = {59},
Year = {2010}}
@article{Cimiraglia_1985,
Author = {Cimiraglia, Renzo},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.449362},
File = {1%2E449362.pdf:/home/scemama/Dropbox/Zotero/storage/52SWQQR4/1%2E449362.pdf:application/pdf;1.449362.pdf:/home/scemama/Dropbox/Zotero/storage/E6WCUH8T/1.449362.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/HLPRZTEI/1.html:text/html},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {4},
Pages = {1746--1749},
Shorttitle = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques},
Title = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques: {An} improvement to the {CIPSI} algorithm},
Url = {http://aip.scitation.org/doi/10.1063/1.449362},
Urldate = {2017-11-14},
Volume = {83},
Year = {1985},
Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.449362},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.449362}}
@article{Cimiraglia_1987,
Author = {Cimiraglia, Renzo and Persico, Maurizio},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
File = {28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:/home/scemama/Dropbox/Zotero/storage/4L9PPHEJ/28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:application/pdf;540080105_ftp.pdf:/home/scemama/Dropbox/Zotero/storage/MZIFQQ9W/540080105_ftp.pdf:application/pdf},
Journal = {J. Comput. Chem.},
Number = {1},
Pages = {39--47},
Shorttitle = {Recent advances in multireference second order perturbation {CI}},
Title = {Recent advances in multireference second order perturbation {CI}: {The} {CIPSI} method revisited},
Volume = {8},
Year = {1987}}
@article{Clima_2007,
Author = {Clima, Sergiu and Hendrickx, Marc F.A.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.cplett.2007.01.073},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Mar},
Number = {4-6},
Pages = {341--345},
Publisher = {Elsevier BV},
Title = {Photoelectron spectra of FeS− explained by a CASPT2 ab initio study},
Url = {http://dx.doi.org/10.1016/j.cplett.2007.01.073},
Volume = {436},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2007.01.073}}
@article{Crack_2014,
Author = {Crack, Jason C. and Green, Jeffrey and Thomson, Andrew J. and Brun, Nick E. Le},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ar5002507},
Issn = {1520-4898},
Journal = {Acc. Chem. Res.},
Month = {Oct},
Number = {10},
Pages = {3196--3205},
Publisher = {American Chemical Society (ACS)},
Title = {Iron--Sulfur Clusters as Biological Sensors: The Chemistry of Reactions with Molecular Oxygen and Nitric Oxide},
Url = {http://dx.doi.org/10.1021/ar5002507},
Volume = {47},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar5002507}}
@article{Daday_2012,
Author = {Daday, Csaba and Smart, Simon and Booth, George H. and Alavi, Ali and Filippi, Claudia},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ct300486d},
File = {/Users/loos/Zotero/storage/APCJKTM8/Daday et al. - 2012 - Full Configuration Interaction Excitations of Ethe.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory. Comput.},
Language = {en},
Month = nov,
Number = {11},
Pages = {4441-4451},
Shorttitle = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}},
Title = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}: {{Resolution}} of an {{Ancient Question}}},
Volume = {8},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1021/ct300486d}}
@article{Dallos_2004,
Author = {Dallos, Michal and Lischka, Hans},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1007/s00214-003-0557-9},
Issn = {1432-881X, 1432-2234},
Journal = {Theor. Chem. Acc.},
Month = apr,
Number = {1},
Pages = {16-26},
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},
Volume = {112},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1007/s00214-003-0557-9}}
@article{Dash_2018,
Author = {M. Dash and S. Moroni and A. Scemama and C. Filippi},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {arXiv:1804.09610},
Title = {Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo},
Year = {2018}}
@article{Delgado_2010,
Author = {Delgado, Juan Luis and Bouit, Pierre-Antoine and Filippone, Salvatore and Herranz, Ma\'Angeles and Mart\'in, Nazario},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1039/c003088k},
Issn = {1359-7345, 1364-548X},
Journal = {Chem. Comm.},
Language = {en},
Number = {27},
Pages = {4853},
Shorttitle = {Organic Photovoltaics},
Title = {Organic Photovoltaics: A Chemical Approach},
Volume = {46},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1039/c003088k}}
@article{Deur_2017,
Author = {Deur, Killian and Mazouin, Laurent and Fromager, Emmanuel},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-12-11 14:05:37 +0100},
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},
Pages = {035120},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2020-02-15 22:22:42 +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{Diedrich_2005,
Author = {Diedrich, Christian and L{\"u}chow, Arne and Grimme, Stefan},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Phys.},
Pages = {3544--3554},
Title = {A density functional calculation of the vibronic structure of electronic absorption spectra},
Volume = 120,
Year = 2004}
@article{Doblhoff_Dier_2016,
Author = {Doblhoff-Dier, Katharina and Meyer, J{\"o}rg and Hoggan, Philip E. and Kroes, Geert-Jan and Wagner, Lucas K.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/acs.jctc.6b00160},
Issn = {1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = {Jun},
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}}
@article{Dolgov_2004,
Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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{Dreuw_2015,
Author = {Dreuw, Andreas and Wormit, Michael},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/wcms.1206},
Issn = {1759-0884},
Journal = {WIREs Comput. Mol. Sci.},
Number = {1},
Pages = {82--95},
Publisher = {Wiley Periodicals, Inc.},
Title = {The Algebraic Diagrammatic Construction Scheme for the Polarization Propagator for the Calculation of Excited States},
Url = {http://dx.doi.org/10.1002/wcms.1206},
Volume = {5},
Year = {2015},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1206}}
@article{Drowart_1967,
Author = {J. Drowart and A. Pattoret and S. Smoes},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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{Dupuy_2015,
Author = {Dupuy, Nicolas and Bouaouli, Samira and Mauri, Francesco and Sorella, Sandro and Casula, Michele},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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,
Author = {Durig, J.R. and Whang, C.M. and Attia, G.M. and Li, Y.S.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.chemphys.2011.03.020},
File = {/Users/loos/Zotero/storage/U6T3LQ8L/Elliott et al. - 2011 - Perspectives on double-excitations in TDDFT.pdf},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = nov,
Number = {1},
Pages = {110-119},
Title = {Perspectives on Double-Excitations in {{TDDFT}}},
Volume = {391},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2011.03.020}}
@article{Ernsting_1978,
Author = {Ernsting, Nikolaus P. and Pfab, Josef and Romelt, Joachim},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1039/F29787402286},
Issue = {0},
Journal = {J. Chem. Soc.{,} Faraday Trans. 2},
Pages = {2286--2294},
Publisher = {The Royal Society of Chemistry},
Title = {Geometry Changes Accompanying Electronic Excitation of Nitrosomethane in the 650 nm Region},
Url = {http://dx.doi.org/10.1039/F29787402286},
Volume = {74},
Year = {1978},
Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29787402286}}
@article{Evangelista_2014,
Author = {Evangelista, Francesco A.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4869192},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Mar},
Number = {12},
Pages = {124114},
Publisher = {AIP Publishing},
Title = {Adaptive multiconfigurational wave functions},
Url = {http://dx.doi.org/10.1063/1.4869192},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4869192}}
@article{Evangelisti_1983,
Author = {Evangelisti, Stefano and Daudey, Jean-Pierre and Malrieu, Jean-Paul},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/0301-0104(83)85011-3},
Issn = {0301-0104},
Journal = {Chem. Phys.},
Month = {Feb},
Number = {1},
Pages = {91--102},
Publisher = {Elsevier BV},
Title = {Convergence of an improved CIPSI algorithm},
Url = {http://dx.doi.org/10.1016/0301-0104(83)85011-3},
Volume = {75},
Year = {1983},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/0301-0104(83)85011-3}}
@article{Fahy_1990,
Author = {Fahy, S. and Wang, X. W. and Louie, Steven G.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/PhysRevB.42.3503},
Journal = {Phys. Rev. B},
Month = aug,
Number = {6},
Pages = {3503--3522},
Shorttitle = {Variational Quantum {{Monte Carlo}} Nonlocal Pseudopotential Approach to Solids},
Timestamp = {2017-11-16T10:54:00Z},
Title = {Variational Quantum {{Monte Carlo}} Nonlocal Pseudopotential Approach to Solids: {{Formulation}} and Application to Diamond, Graphite, and Silicon},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.42.3503},
Volume = {42},
Year = {1990},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.42.3503},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.42.3503}}
@article{Feller_2014,
Author = {David Feller and Kirk A. Peterson and Ernest R. Davidson},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4894482},
Eprint = {http://dx.doi.org/10.1063/1.4894482},
Journal = {J. Chem. Phys.},
Number = {10},
Pages = {104302},
Title = {A Systematic Approach to Vertically Excited States of Ethylene Using Configuration Interaction and Coupled Cluster Techniques},
Url = {http://dx.doi.org/10.1063/1.4894482},
Volume = {141},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4894482}}
@article{Feng_2003,
Author = {Feng, Liang and van der Hart, Hugo W},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1088/0953-4075/36/1/101},
File = {/Users/loos/Zotero/storage/LKYCYUI2/Feng and Hart - 2003 - Two-photon double ionization of He.pdf},
Issn = {0953-4075},
Journal = {J. Phys. B},
Language = {en},
Month = jan,
Number = {1},
Pages = {L1-L7},
Title = {Two-Photon Double Ionization of {{He}}},
Volume = {36},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1088/0953-4075/36/1/101}}
@article{Filatov_2015,
Author = {Filatov, Michael and {Huix-Rotllant}, Miquel and Burghardt, Irene},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4919773},
File = {/Users/loos/Zotero/storage/PC4HY8T5/Filatov et al. - 2015 - Ensemble density functional theory method correctl.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {184104},
Title = {Ensemble Density Functional Theory Method Correctly Describes Bond Dissociation, Excited State Electron Transfer, and Double Excitations},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4919773}}
@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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Filippi_2016,
Author = {Guareschi, Riccardo and Zulfikri, Habiburrahman and Daday, Csaba and Floris, Franca Maria and Amovilli, Claudio and Mennucci, Benedetta and Filippi, Claudia},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/acs.jctc.6b00044},
Journal = {J. Chem. Theory Comput.},
Note = {PMID: 26959751},
Number = {4},
Pages = {1674-1683},
Title = {Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States},
Url = {http://dx.doi.org/10.1021/acs.jctc.6b00044},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00044}}
@article{Flicker_1977,
Author = {Flicker, Wayne M. and Mosher, Oren A. and Kuppermann, Aron},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/0009-2614(77)80073-0},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = feb,
Number = {3},
Pages = {492-497},
Title = {Low Energy, Variable Angle Electron-Impact Excitation of 1,3,5-Hexatriene},
Volume = {45},
Year = {1977},
Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(77)80073-0}}
@article{Flscher_1994,
Author = {Fulscher, M. P. and Roos, B. O.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1007/BF01113393},
Issn = {0040-5744, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Month = jan,
Number = {4-5},
Pages = {403-413},
Shorttitle = {The Excited States of Pyrazine},
Title = {The Excited States of Pyrazine: {{A}} Basis Set Study},
Volume = {87},
Year = {1994},
Bdsk-Url-1 = {https://doi.org/10.1007/BF01113393}}
@article{Foresman_1992b,
Author = {Foresman, J. B. and Head-Gordon, M. and Pople, J. A. and Frisch, M. J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Phys. Chem.},
Pages = {135--149},
Title = {Toward a Systematic Molecular Orbital Theory for Excited States},
Volume = 96,
Year = 1992}
@article{Foulkes_1999,
Author = {Foulkes, W. M. C. and Hood, Randolph Q. and Needs, R. J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/PhysRevB.60.4558},
File = {/Users/loos/Zotero/storage/QMKEBFZC/Foulkes et al. - 1999 - Symmetry constraints and variational principles in.pdf},
Issn = {0163-1829, 1095-3795},
Journal = {Phys. Rev. B},
Language = {en},
Month = aug,
Number = {7},
Pages = {4558-4570},
Title = {Symmetry Constraints and Variational Principles in Diffusion Quantum {{Monte Carlo}} Calculations of Excited-State Energies},
Volume = {60},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.60.4558}}
@article{Fridh_1972,
Author = {Fridh, C. and \AA{}sbrink, L. and Jonsson, B.\"o. and Lindholm, E.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/0020-7381(72)80032-9},
Issn = {00207381},
Journal = {Int. J. Mass Spect. Ion Phys.},
Language = {en},
Month = oct,
Number = {5},
Pages = {485-497},
Title = {Rydberg Series in Small Molecules},
Volume = {9},
Year = {1972},
Bdsk-Url-1 = {https://doi.org/10.1016/0020-7381(72)80032-9}}
@article{Fromager_2015,
title={On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation},
author={Fromager, Emmanuel},
journal={Mol. Phys.},
volume={113},
number={5},
pages={419},
year={2015},
publisher={Taylor \& Francis},
url={https://doi.org/10.1080/00268976.2014.993342}
}
@article{Fromager_2020,
title={Individual correlations in ensemble density-functional theory: State-driven/density-driven decomposition without additional Kohn-Sham systems},
author={Emmanuel Fromager},
eprint={2001.08605},
archivePrefix={arXiv},
primaryClass={physics.chem-ph},
year={2020},
}
@article{Fukuto_2005,
Author = {Fukuto, Jon M. and Switzer, Christopher H. and Miranda, Katrina M. and Wink, David A.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1146/annurev.pharmtox.45.120403.095959},
Issn = {0362-1642, 1545-4304},
Journal = {Annu. Rev. Pharmacol. Toxicol.},
Language = {en},
Month = feb,
Number = {1},
Pages = {335-355},
Shorttitle = {{{NITROXYL}} ({{HNO}})},
Title = {{{NITROXYL}} ({{HNO}}): {{Chemistry}}, {{Biochemistry}}, and {{Pharmacology}}},
Volume = {45},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1146/annurev.pharmtox.45.120403.095959}}
@article{Fulscher_1992,
Author = {Fulscher, Markus P. and Andersson, Kerstin and Roos, Bjoern O.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/j100202a026},
Issn = {0022-3654, 1541-5740},
Journal = {J. Phys. Chem.},
Language = {en},
Month = nov,
Number = {23},
Pages = {9204-9212},
Shorttitle = {Toward an Accurate Molecular Orbital Theory for Excited States},
Title = {Toward an Accurate Molecular Orbital Theory for Excited States: The Azabenzenes},
Volume = {96},
Year = {1992},
Bdsk-Url-1 = {https://doi.org/10.1021/j100202a026}}
@article{Galvez_2002,
Author = {G\'alvez, F. J. and Buend\i\'a, E. and Sarsa, A.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1503776},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = oct,
Number = {13},
Pages = {6071-6082},
Title = {Excited States of Beryllium Atom from Explicitly Correlated Wave Functions},
Volume = {117},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1503776}}
@article{Garniron_2017a,
Author = {Garniron, Yann and Giner, Emmanuel and Malrieu, Jean-Paul and Scemama, Anthony},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4980034},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Apr},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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,
Author = {Y. Garniron and A. Scemama and E. Giner and M. Caffarel and P. F. Loos},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Phys.},
Pages = {064103},
Title = {Selected Configuration Interaction Dressed by Perturbation},
Volume = {149},
Year = {2018}}
@article{Garziano_2016,
Author = {Garziano, Luigi and Macr\`i, Vincenzo and Stassi, Roberto and Di Stefano, Omar and Nori, Franco and Savasta, Salvatore},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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},
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}}
@article{Gatti_2007,
Author = {Gatti, Matteo and Olevano, Valerio and Reining, Lucia and Tokatly, Ilya V.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/PhysRevLett.99.057401},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = aug,
Number = {5},
Shorttitle = {Transforming {{Nonlocality}} into a {{Frequency Dependence}}},
Title = {Transforming {{Nonlocality}} into a {{Frequency Dependence}}: {{A Shortcut}} to {{Spectroscopy}}},
Volume = {99},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.99.057401}}
@article{Giner_2013,
Author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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{Gould_2019_insights,
author = "Tim Gould and Stefano Pittalis",
title = "{Density Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms}",
year = "2019",
month = "10",
url = "https://chemrxiv.org/articles/ Density_Driven_Correlations_in_Ensemble_Density_Functional_Theory_Insights_from_Simple_Excitations_in_Atoms/ 9947249",
doi = "10.26434/chemrxiv.9947249.v1"
}
@article{Gould_2019,
Author = {Gould, Tim and Pittalis, Stefano},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2019-09-05 12:09:05 +0200},
Journal = {Phys. Rev. Lett.},
Pages = {016401},
Title = {Density-Driven Correlations in Many-Electron Ensembles: Theory and Application for Excited States},
Volume = {123},
Year = {2019}}
@article{Gould_2013,
Author = {Gould, Tim and Dobson, John F.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-12-11 14:05:52 +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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-12-11 14:05:56 +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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2019-09-05 12:09:11 +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{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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Grimme_2004,
Author = {Grimme, S. and Izgorodina, E. I.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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_1988,
Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Grossman_2001,
Author = {Grossman, Jeffrey C. and Rohlfing, Michael and Mitas, Lubos and Louie, Steven G. and Cohen, Marvin L.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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},
Bdsk-Url-1 = {https://doi.org/10.1021/ct500723s}}
@article{Guareschi_2016a,
Author = {Guareschi, Riccardo and Zulfikri, Habiburrahman and Daday, Csaba and Floris, Franca Maria and Amovilli, Claudio and Mennucci, Benedetta and Filippi, Claudia},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/acs.jctc.6b00044},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = apr,
Number = {4},
Pages = {1674-1683},
Shorttitle = {Introducing {{QMC}}/{{MMpol}}},
Title = {Introducing {{QMC}}/{{MMpol}}: {{Quantum Monte Carlo}} in {{Polarizable Force Fields}} for {{Excited States}}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00044}}
@article{Gwaltney_1995,
Author = {Steven R. Gwaltney and Rodney J. Bartlett},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {https://doi.org/10.1016/0009-2614(95)00608-7},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Number = {1},
Pages = {26--32},
Title = {An Application of the Equation-Of-Motion Coupled Cluster Method to the Excited States of Formaldehyde, Acetaldehyde, and Acetone},
Url = {http://www.sciencedirect.com/science/article/pii/0009261495006087},
Volume = {241},
Year = {1995},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261495006087},
Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(95)00608-7}}
@article{Ha_1972,
Author = {Ha, Tae-Kyu},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/0022-2860(72)85029-4},
Issn = {00222860},
Journal = {J. Mol. Struct.},
Language = {en},
Month = may,
Number = {2},
Pages = {171-178},
Title = {Ab Initio Calculation of Cis-Trans Isomerization in Glyoxal},
Volume = {12},
Year = {1972},
Bdsk-Url-1 = {https://doi.org/10.1016/0022-2860(72)85029-4}}
@article{Hadad_1993,
Author = {Hadad, Christopher M. and Foresman, James B. and Wiberg, Kenneth B.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/j100119a010},
Journal = {J. Phys. Chem.},
Number = {17},
Pages = {4293--4312},
Title = {Excited States of Carbonyl Compounds. 1. Formaldehyde and Acetaldehyde},
Url = {http://dx.doi.org/10.1021/j100119a010},
Volume = {97},
Year = {1993},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100119a010}}
@article{Haghighi_Mood_2017,
Author = {Haghighi Mood, Kaveh and L{\"u}chow, Arne},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/acs.jpca.7b05798},
Issn = {1520-5215},
Journal = {J. Phys. Chem. A},
Month = {Aug},
Number = {32},
Pages = {6165--6171},
Publisher = {American Chemical Society (ACS)},
Title = {Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS},
Url = {http://dx.doi.org/10.1021/acs.jpca.7b05798},
Volume = {121},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.7b05798}}
@article{Hald_2002,
Author = {Hald, Kasper and J\o{}rgensen, Poul and Christiansen, Ove and Koch, Henrik},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1457431},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {14},
Pages = {5963-5970},
Title = {Implementation of Electronic Ground States and Singlet and Triplet Excitation Energies in Coupled Cluster Theory with Approximate Triples Corrections},
Volume = {116},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1457431}}
@article{Hammond_1987,
Author = {Brian L. Hammond and Peter J. Reynolds and William A. Lester},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.453345},
Journal = {J. Chem. Phys.},
Month = {jul},
Number = {2},
Pages = {1130--1136},
Publisher = {{AIP} Publishing},
Title = {Valence quantum Monte Carlo with ab initio effective core potentials},
Url = {https://doi.org/10.1063%2F1.453345},
Volume = {87},
Year = 1987,
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.453345},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.453345}}
@article{Handy_1999,
Author = {Handy, Nicholas C. and Tozer, David J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/(SICI)1096-987X(19990115)20:1<106::AID-JCC11>3.0.CO;2-P},
Issn = {0192-8651, 1096-987X},
Journal = {J. Comput. Chem.},
Language = {en},
Month = jan,
Number = {1},
Pages = {106-113},
Title = {Excitation Energies of Benzene from {{Kohn}}-{{Sham}} Theory},
Volume = {20},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1%3C106::AID-JCC11%3E3.0.CO;2-P}}
@article{Harbach_2014,
Author = {Harbach, Philipp H. P. and Wormit, Michael and Dreuw, Andreas},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4892418},
File = {/Users/loos/Zotero/storage/GP5QMR6N/Harbach et al. - 2014 - The third-order algebraic diagrammatic constructio.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {6},
Pages = {064113},
Shorttitle = {The Third-Order Algebraic Diagrammatic Construction Method ({{ADC}}(3)) for the Polarization Propagator for Closed-Shell Molecules},
Title = {The Third-Order Algebraic Diagrammatic Construction Method ({{ADC}}(3)) for the Polarization Propagator for Closed-Shell Molecules: {{Efficient}} Implementation and Benchmarking},
Volume = {141},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4892418}}
@article{Hashimoto_1996,
Author = {Hashimoto, T. and Nakano, H. and Hirao, K.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.471286},
File = {/Users/loos/Zotero/storage/M979MTK8/Hashimoto et al. - 1996 - Theoretical study of the valence π→π excited stat.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {16},
Pages = {6244-6258},
Shorttitle = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes},
Title = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes: {{Benzene}} and Naphthalene},
Volume = {104},
Year = {1996},
Bdsk-Url-1 = {https://doi.org/10.1063/1.471286}}
@article{Hashimoto_1996a,
Author = {Hashimoto, T. and Nakano, H. and Hirao, K.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.471286},
File = {/Users/loos/Zotero/storage/M979MTK8/Hashimoto et al. - 1996 - Theoretical study of the valence π→π excited stat.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {16},
Pages = {6244-6258},
Shorttitle = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes},
Title = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes: {{Benzene}} and Naphthalene},
Volume = {104},
Year = {1996},
Bdsk-Url-1 = {https://doi.org/10.1063/1.471286}}
@article{Hattig_2000,
Author = {H\"attig, C. and Weigend, F.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Phys.},
Pages = {5154--5161},
Title = {CC2 Excitation Energy Calculations on Large Molecules Using the Resolution of the Identity Approximation},
Volume = 113,
Year = 2000}
@article{Hattig12,
Author = {C. Hattig and W. Klopper and A. Kohn and D. P. Tew},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Chem. Rev.},
Pages = {4},
Volume = {112},
Year = {2012}}
@article{Hay_1974,
Author = {Hay, P. Jeffrey and Shavitt, Isaiah},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1681456},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {7},
Pages = {2865-2877},
Title = {{\emph{Ab Initio}} Configuration Interaction Studies of the $\pi$-Electron States of Benzene},
Volume = {60},
Year = {1974},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1681456}}
@article{Head-Gordon_1994,
Author = {M. Head-Gordon and R. J. Rico and M. Oumi and T. J. Lee},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Chem. Phys. Lett.},
Title = {A Doubles Correction To Electronic Excited States From Configuration Interaction In The Space Of Single Substitutions},
Year = {1994}}
@article{Head-Gordon_1995,
Author = {Head-Gordon, M. and Maurice, D. and Oumi, M.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Chem. Phys. Lett.},
Pages = {114--121},
Title = {A Perturbative Correction to Restricted Open-Shell Configuration-Interaction with Single Substitutions for Excited-States of Radicals},
Volume = {246},
Year = {1995}}
@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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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}}
@book{Helgakerbook,
Author = {T. Helgaker and P. J{\o}rgensen and J. Olsen},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Owner = {joshua},
Publisher = {John Wiley \& Sons, Inc.},
Timestamp = {2014.11.24},
Title = {Molecular Electronic-Structure Theory},
Year = {2013}}
@article{Hirao_1983,
Author = {Hirao, K.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.445594},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {10},
Pages = {5000-5010},
Title = {Direct Cluster Expansion Method. {{Application}} to Glyoxal},
Volume = {79},
Year = {1983},
Bdsk-Url-1 = {https://doi.org/10.1063/1.445594}}
@article{Hirata_2000,
Author = {Hirata, So and Nooijen, Marcel and Bartlett, Rodney J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/S0009-2614(00)00772-7},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = aug,
Number = {3-4},
Pages = {255-262},
Title = {High-Order Determinantal Equation-of-Motion Coupled-Cluster Calculations for Electronic Excited States},
Volume = {326},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(00)00772-7}}
@article{Hollauer_1991,
Author = {Hollauer, Eduardo and Nascimento, Marco Antonio Chaer},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/0009-2614(91)90381-I},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = jul,
Number = {5},
Pages = {463-466},
Title = {A {{CASSCF}} Description of the N$\pi$* Singlet and Triplet Electronic Excited States of the Trans-Glyoxal Molecule},
Volume = {181},
Year = {1991},
Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(91)90381-I}}
@article{Holmes_2016,
Author = {Holmes, Adam A. and Tubman, Norm M. and Umrigar, C. J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/acs.jctc.6b00407},
Issn = {1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = {Aug},
Number = {8},
Pages = {3674--3680},
Publisher = {American Chemical Society (ACS)},
Title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling},
Url = {http://dx.doi.org/10.1021/acs.jctc.6b00407},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00407}}
@article{Holmes_2017,
Author = {Holmes, Adam A. and Umrigar, C. J. and Sharma, Sandeep},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4998614},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Oct},
Number = {16},
Pages = {164111},
Publisher = {AIP Publishing},
Title = {Excited states using semistochastic heat-bath configuration interaction},
Url = {http://dx.doi.org/10.1063/1.4998614},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4998614}}
@article{Hoyer_2016,
Author = {Hoyer, Chad E. and Ghosh, Soumen and Truhlar, Donald G. and Gagliardi, Laura},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/acs.jpclett.5b02773},
Journal = {J. Phys. Chem. Lett.},
Number = {3},
Pages = {586-591},
Title = {Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation},
Url = {http://dx.doi.org/10.1021/acs.jpclett.5b02773},
Volume = {7},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpclett.5b02773}}
@article{Hsu_2001,
Author = {Hsu, Chao-Ping and Hirata, So and {Head-Gordon}, Martin},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/jp0024367},
File = {/Users/loos/Zotero/storage/I6XQ5V25/Hsu et al. - 2001 - Excitation Energies from Time-Dependent Density Fu.pdf},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = jan,
Number = {2},
Pages = {451-458},
Shorttitle = {Excitation {{Energies}} from {{Time}}-{{Dependent Density Functional Theory}} for {{Linear Polyene Oligomers}}},
Title = {Excitation {{Energies}} from {{Time}}-{{Dependent Density Functional Theory}} for {{Linear Polyene Oligomers}}: {{Butadiene}} to {{Decapentaene}}},
Volume = {105},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1021/jp0024367}}
@article{Hubner_1998,
Author = {H{\"u}bner, Olaf and Termath, Volker and Berning, Andreas and Sauer, Joachim},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/s0009-2614(98)00792-1},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Sep},
Number = {1-3},
Pages = {37--44},
Publisher = {Elsevier BV},
Title = {A CASSCF/ACPF study of spectroscopic properties of FeS and FeS− and the photoelectron spectrum of FeS−},
Url = {http://dx.doi.org/10.1016/S0009-2614(98)00792-1},
Volume = {294},
Year = {1998},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/S0009-2614(98)00792-1},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/s0009-2614(98)00792-1}}
@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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Huix-Rotllant_2011,
Author = {{Huix-Rotllant}, Miquel and Ipatov, Andrei and Rubio, Angel and Casida, Mark E.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.chemphys.2011.03.019},
File = {/Users/loos/Zotero/storage/A4JUV4M4/Huix-Rotllant et al. - 2011 - Assessment of dressed time-dependent density-funct.pdf},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = nov,
Number = {1},
Pages = {120-129},
Title = {Assessment of Dressed Time-Dependent Density-Functional Theory for the Low-Lying Valence States of 28 Organic Chromophores},
Volume = {391},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2011.03.019}}
@article{Huron_1973,
Author = {Huron, B. and Malrieu, J. P. and Rancurel, P.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1679199},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jun},
Number = {12},
Pages = {5745--5759},
Publisher = {AIP Publishing},
Title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions},
Url = {http://dx.doi.org/10.1063/1.1679199},
Volume = {58},
Year = {1973},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1679199}}
@article{Hylleraas_1930,
Author = {E. Hylleraas and B. Undheim},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Z. Phys.},
Pages = {759},
Volume = {65},
Year = {1930}}
@article{Illas_1988,
Author = {Illas, F. and Rubio, J. and Ricart, J. M.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.455405},
File = {1.455405.pdf:/home/scemama/Dropbox/Zotero/storage/DYD93IM9/1.455405.pdf:application/pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {10},
Pages = {6376--6384},
Title = {Approximate natural orbitals and the convergence of a second order multireference many‐body perturbation theory ({CIPSI}) algorithm},
Url = {http://aip.scitation.org/doi/10.1063/1.455405},
Urldate = {2017-11-14},
Volume = {89},
Year = {1988},
Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.455405},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.455405}}
@article{Innes_1988,
Author = {Innes, K.K. and Ross, I.G. and Moomaw, William R.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/0022-2852(88)90343-8},
Issn = {00222852},
Journal = {J. Mol. Spectrosc.},
Language = {en},
Month = dec,
Number = {2},
Pages = {492-544},
Shorttitle = {Electronic States of Azabenzenes and Azanaphthalenes},
Title = {Electronic States of Azabenzenes and Azanaphthalenes: {{A}} Revised and Extended Critical Review},
Volume = {132},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(88)90343-8}}
@article{Kallay_2004,
Author = {K{\'a}llay, Mih{\'a}ly and Gauss, J{\"u}rgen},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {http://dx.doi.org/10.1063/1.1805494},
Journal = {J. Chem. Phys.},
Number = {19},
Pages = {9257-9269},
Title = {Calculation of Excited-State Properties Using General Coupled-Cluster and Configuration-Interaction Models},
Url = {http://scitation.aip.org/content/aip/journal/jcp/121/19/10.1063/1.1805494},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/121/19/10.1063/1.1805494},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1805494}}
@article{Kalos_1974,
Author = {M. H. Kalos and D. Levesque and L. Verlet},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Phys. Rev. A},
Pages = {2178},
Volume = {9},
Year = {1974}}
@article{Kannengiesser_2014,
Author = {Kannengie{\ss}er, Raphaela and Klahm, Sebastian and Vinh Lam Nguyen, Ha and L{\"u}chow, Arne and Stahl, Wolfgang},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4901980},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Nov},
Number = {20},
Pages = {204308},
Publisher = {AIP Publishing},
Title = {The effects of methyl internal rotation and 14N quadrupole coupling in the microwave spectra of two conformers of N,N-diethylacetamide},
Url = {http://dx.doi.org/10.1063/1.4901980},
Volume = {141},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4901980}}
@article{Kazaryan_2008,
Author = {Kazaryan, Andranik and Heuver, Jeroen and Filatov, Michael},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Kitao_1987,
Author = {Kitao, O. and Nakatsuji, H.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.453297},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jul,
Number = {2},
Pages = {1169-1182},
Title = {Cluster Expansion of the Wave Function. {{Valence}} and {{Rydberg}} Excitations and Ionizations of Benzene},
Volume = {87},
Year = {1987},
Bdsk-Url-1 = {https://doi.org/10.1063/1.453297}}
@article{Kitao_1988,
Author = {Kitao, O. and Nakatsuji, H.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/0009-2614(88)87060-X},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = feb,
Number = {6},
Pages = {528-534},
Shorttitle = {Cluster Expansion of the Wavefunction},
Title = {Cluster Expansion of the Wavefunction: {{Valence}} and {{Rydberg}} Excitations of Trans- and Cis-Butadiene},
Volume = {143},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(88)87060-X}}
@article{Klahm_2014,
Author = {Klahm, Sebastian and L{\"u}chow, Arne},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.cplett.2014.03.044},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Apr},
Pages = {7--9},
Publisher = {Elsevier BV},
Title = {Accurate rotational barrier calculations with diffusion quantum Monte Carlo},
Url = {http://dx.doi.org/10.1016/j.cplett.2014.03.044},
Volume = {600},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2014.03.044}}
@article{Klein_1976,
Author = {D. J. Klein and H. M. Pickett},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Phys.},
Pages = {4811},
Volume = {64},
Year = {1976}}
@inbook{Klessinger_1995,
Address = {New York},
Author = {Klessinger, Martin and Michl, Josef},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Isbn = {978-1-56081-588-4 978-0-471-18576-5},
Note = {OCLC: 27226211},
Publisher = {{VCH}},
Title = {Excited States and Photochemistry of Organic Molecules},
Year = {1995}}
@article{Knowles_2015,
Author = {Knowles, Peter J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1080/00268976.2014.1003621},
Issn = {1362-3028},
Journal = {Mol. Phys.},
Month = {Jan},
Number = {13-14},
Pages = {1655--1660},
Publisher = {Informa UK Limited},
Title = {Compressive sampling in configuration interaction wavefunctions},
Url = {http://dx.doi.org/10.1080/00268976.2014.1003621},
Volume = {113},
Year = {2015},
Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2014.1003621}}
@article{Koch_1990,
Author = {Koch, Henrik and Jensen, Hans Jo/rgen Aa. and Jo/rgensen, Poul and Helgaker, Trygve},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.458815},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {5},
Pages = {3345-3350},
Title = {Excitation Energies from the Coupled Cluster Singles and Doubles Linear Response Function ({{CCSDLR}}). {{Applications}} to {{Be}}, {{CH}} {\textsuperscript{+}} , {{CO}}, and {{H}} {\textsubscript{2}} {{O}}},
Volume = {93},
Year = {1990},
Bdsk-Url-1 = {https://doi.org/10.1063/1.458815}}
@article{Koch_1997,
Author = {Koch, Henrik and Christiansen, Ove and Jorgensen, Poul and Sanchez de Mer{\'a}s, Alfredo M. and Helgaker, Trygve},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {http://dx.doi.org/10.1063/1.473322},
Journal = {J. Chem. Phys.},
Number = {5},
Pages = {1808--1818},
Title = {The CC3 Model: An Iterative Coupled Cluster Approach Including Connected Triples},
Url = {http://scitation.aip.org/content/aip/journal/jcp/106/5/10.1063/1.473322},
Volume = {106},
Year = {1997},
Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/106/5/10.1063/1.473322},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.473322}}
@article{Koga_1999,
Author = {Koga, Toshikatsu and Tatewaki, Hiroshi and Matsuyama, Hisashi and Satoh, Yasuharu},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1007/s002140050479},
Issn = {1432-2234},
Journal = {Theor. Chem. Acc.},
Month = {Jun},
Number = {1-6},
Pages = {105--111},
Publisher = {Springer Nature},
Title = {Contracted Gaussian-type basis functions revisited. III. Atoms K through Kr},
Url = {http://dx.doi.org/10.1007/s002140050479},
Volume = {102},
Year = {1999},
Bdsk-Url-1 = {http://dx.doi.org/10.1007/s002140050479}}
@article{Kolorenc_2011,
Author = {J. Kolorenc and L. Mitas},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Rep. Prog. Phys.},
Pages = {026502},
Volume = {74},
Year = {2011}}
@article{Kong12,
Author = {L. Kong and F. A. Bischo and E. F. Valeev},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Chem. Rev.},
Pages = {75},
Volume = {112},
Year = {2012}}
@article{Krogel_2016,
Author = {Krogel, Jaron T. and Santana, Juan A. and Reboredo, Fernando A.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/PhysRevB.93.075143},
Issue = {7},
Journal = {Phys. Rev. B},
Month = {Feb},
Numpages = {10},
Pages = {075143},
Publisher = {American Physical Society},
Title = {Pseudopotentials for quantum Monte Carlo studies of transition metal oxides},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.93.075143},
Volume = {93},
Year = {2016},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.075143},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.93.075143}}
@article{Krylov_2001,
Author = {Krylov, Anna I.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Kucharski_1991,
Author = {Kucharski, Stanislaw A. and Bartlett, Rodney J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Day = {01},
Doi = {10.1007/BF01117419},
Issn = {1432-2234},
Journal = {Theor. Chim. Acta},
Month = {Jul},
Number = {4},
Pages = {387--405},
Title = {Recursive Intermediate Factorization and Complete Computational Linearization of the Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Equations},
Url = {https://doi.org/10.1007/BF01117419},
Volume = {80},
Year = {1991},
Bdsk-Url-1 = {https://doi.org/10.1007/BF01117419}}
@article{Kulahlioglu_2014,
Author = {Kulahlioglu, Adem H. and Rasch, Kevin and Hu, Shuming and Mitas, Lubos},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.cplett.2013.11.033},
File = {/Users/loos/Zotero/storage/ZEQVYDYX/Kulahlioglu et al. - 2014 - Density dependence of fixed-node errors in diffusi.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = jan,
Pages = {170-174},
Shorttitle = {Density Dependence of Fixed-Node Errors in Diffusion Quantum {{Monte Carlo}}},
Title = {Density Dependence of Fixed-Node Errors in Diffusion Quantum {{Monte Carlo}}: {{Triplet}} Pair Correlations},
Volume = {591},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2013.11.033}}
@article{Lacombe_2000,
Author = {S. Lacombe and M. Loudet and A. Dargelos and J.M. Camou},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {https://doi.org/10.1016/S0301-0104(00)00177-4},
Issn = {0301-0104},
Journal = {Chem. Phys.},
Number = {1},
Pages = {1--12},
Title = {Calculation of the Electronic and Photoelectronic Spectra of Nitroso Compounds: A Reinvestigation by Use of Configuration Interaction Methods},
Url = {http://www.sciencedirect.com/science/article/pii/S0301010400001774},
Volume = {258},
Year = {2000},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010400001774},
Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(00)00177-4}}
@article{Lange_2018,
Author = {Lange, Malte F. and Berkelbach, Timothy C.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/acs.jctc.8b00455},
File = {/Users/loos/Zotero/storage/AKMRCRNU/Lange and Berkelbach - 2018 - On the Relation between Equation-of-Motion Coupled.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory. Comput.},
Language = {en},
Month = aug,
Number = {8},
Pages = {4224-4236},
Title = {On the {{Relation}} between {{Equation}}-of-{{Motion Coupled}}-{{Cluster Theory}} and the {{{\emph{GW}}}} {{Approximation}}},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00455}}
@article{Lappe_2000,
Author = {Lappe, Jason and Cave, Robert J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Leang_2012,
Author = {Leang, Sarom S. and Zahariev, Federico and Gordon, Mark S.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Phys.},
Pages = {104101},
Title = {Benchmarking the Performance of Time-Dependent Density Functional Methods},
Volume = {136},
Year = {2012}}
@article{Lee_2011b,
Author = {Lee, R. M. and Conduit, G. J. and Nemec, N. and L{\'o}pez R{\'\i}os, P. and Drummond, N. D.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2019-09-09 09:22:45 +0200},
Doi = {10.1103/physreve.83.066706},
Issn = {1550-2376},
Journal = {Phys. Rev. E},
Month = {Jun},
Number = {6},
Pages = {066706},
Publisher = {American Physical Society (APS)},
Title = {Strategies for improving the efficiency of quantum Monte Carlo calculations},
Url = {http://dx.doi.org/10.1103/PhysRevE.83.066706},
Volume = {83},
Year = {2011},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevE.83.066706},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physreve.83.066706}}
@article{LeGuennic_2015,
Author = {Le Guennic, Boris and Jacquemin, Denis},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ar500447q},
Journal = {Acc. Chem. Res.},
Pages = {530--537},
Title = {Taking Up the Cyanine Challenge with Quantum Tools},
Url = {http://dx.doi.org/10.1021/ar500447q},
Volume = {48},
Year = {2015},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar500447q}}
@article{Lester_2009,
Author = {W. A. Lester and L. Mitas and B. Hammond},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Chem. Phys. Lett.},
Keywords = {QMC; dft},
Pages = {1--10},
Title = {Quantum Monte Carlo for atoms, molecules and solids},
Volume = {478},
Year = {2009}}
@article{Levine_2006,
Author = {Levine, Benjamin G. and Ko, Chaehyuk and Quenneville, Jason and Mart\'Inez, Todd J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1080/00268970500417762},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = mar,
Number = {5-7},
Pages = {1039-1051},
Title = {Conical Intersections and Double Excitations in Time-Dependent Density Functional Theory},
Volume = {104},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1080/00268970500417762}}
@article{Levine_2006a,
Author = {Levine, Benjamin G. and Ko, Chaehyuk and Quenneville, Jason and Mart\'Inez, Todd J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1080/00268970500417762},
Journal = {Mol. Phys.},
Month = mar,
Pages = {1039-1051},
Title = {Conical Intersections and Double Excitations in Time-Dependent Density Functional Theory},
Volume = {104},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1080/00268970500417762}}
@article{Li_2006b,
Author = {Xiangzhu Li and Josef Paldus},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1080/00268970500416145},
Journal = {Mol. Phys.},
Number = {5--7},
Pages = {661--676},
Publisher = {Taylor & Francis},
Title = {General-Model-Space State-Universal Coupled-Cluster Method: Excitation Energies of Water},
Url = {https://doi.org/10.1080/00268970500416145},
Volume = {104},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1080/00268970500416145}}
@article{Li_2011,
Author = {Xiangzhu Li and Josef Paldus},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3595513},
Journal = {J. Chem. Phys.},
Number = {21},
Pages = {214118},
Title = {Multi-Reference State-Universal Coupled-Cluster Approaches to Electronically Excited States},
Url = {https://doi.org/10.1063/1.3595513},
Volume = {134},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3595513}}
@article{Li_2013,
Author = {Li, Yan-Ni and Wang, Shengguang and Wang, Tao and Gao, Rui and Geng, Chun-Yu and Li, Yong-Wang and Wang, Jianguo and Jiao, Haijun},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/cphc.201201043},
Issn = {1439-4235},
Journal = {ChemPhysChem},
Month = {Mar},
Number = {6},
Pages = {1182--1189},
Publisher = {Wiley-Blackwell},
Title = {Energies and Spin States of FeS0/−, FeS20/−, Fe2S20/−, Fe3S40/−, and Fe4S40/−Clusters},
Url = {http://dx.doi.org/10.1002/cphc.201201043},
Volume = {14},
Year = {2013},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201201043}}
@article{Liang_2009,
Author = {Liang, Binyong and Wang, Xuefeng and Andrews, Lester},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/jp900994c},
Issn = {1520-5215},
Journal = {J. Phys. Chem. A},
Month = {May},
Number = {18},
Pages = {5375--5384},
Publisher = {American Chemical Society (ACS)},
Title = {Infrared Spectra and Density Functional Theory Calculations of Group 8 Transition Metal Sulfide Molecules},
Url = {http://dx.doi.org/10.1021/jp900994c},
Volume = {113},
Year = {2009},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp900994c}}
@article{Liu_2016,
Author = {Liu, Wenjian and Hoffmann, Mark R.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/acs.jctc.5b01099},
Issn = {1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = {Mar},
Number = {3},
Pages = {1169--1178},
Publisher = {American Chemical Society (ACS)},
Title = {iCI: Iterative CI toward full CI},
Url = {http://dx.doi.org/10.1021/acs.jctc.5b01099},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.5b01099}}
@article{Livak_1971,
Author = {Livak, D.T. and Innes, K.K.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/0022-2852(71)90282-7},
Issn = {00222852},
Journal = {J. Mol. Spectrosc.},
Language = {en},
Month = jul,
Number = {1},
Pages = {115-122},
Title = {A Triplet-Singlet Transition of s-Tetrazine},
Volume = {39},
Year = {1971},
Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(71)90282-7}}
@article{Loh_1990,
Author = {E. Y. Loh and J. E. Gubernatis and R. T. Scalettar and S. R. White and D. J. Scalapino and R. L. Sugar},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Phys. Rev. B},
Pages = {9301},
Volume = {41},
Year = {1990}}
@article{Loos_2018,
Author = {P. F. Loos and A. Scemama and A. Blondel and Y. Garniron and M. Caffarel and D. Jacquemin},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Theory Comput.},
Pages = {4360},
Title = {A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks},
Volume = {14},
Year = {2018}}
@article{Lorentzon_1995,
Author = {Lorentzon, Johan and Malmqvist, Per-Ake and Fiilscher, Markus},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
File = {/Users/loos/Zotero/storage/ZAU7G856/Lorentzon et al. - A CASPT2 study of the valence and lowest Rydberg e.pdf},
Journal = {Theor. Chim. Acta},
Language = {en},
Pages = {91--108},
Title = {A {{CASPT2}} Study of the Valence and Lowest {{Rydberg}} Electronic States of Benzene and Phenol},
Volume = {91},
Year = {1995}}
@article{Luchow_2007,
Author = {L{\"u}chow, Arne and Scott, Tony C},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1088/0953-4075/40/5/003},
File = {/Users/loos/Zotero/storage/RK6N4MTW/L{\"u}chow and Scott - 2007 - Nodal structure of Schr{\"o}dinger wavefunction gener.pdf},
Issn = {0953-4075, 1361-6455},
Journal = {J. Phys. B At. Mol. Opt. Phys.},
Language = {en},
Month = mar,
Number = {5},
Pages = {851-867},
Shorttitle = {Nodal Structure of {{Schr{\"o}dinger}} Wavefunction},
Title = {Nodal Structure of {{Schr{\"o}dinger}} Wavefunction: General Results and Specific Models},
Volume = {40},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1088/0953-4075/40/5/003}}
@article{Luchow_2007a,
Author = {L{\"u}chow, Arne and Petz, Ren{\'e} and Scott, Tony C.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.2716640},
File = {/Users/loos/Zotero/storage/JSFYVU6P/L{\"u}chow et al. - 2007 - Direct optimization of nodal hypersurfaces in appr.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {14},
Pages = {144110},
Title = {Direct Optimization of Nodal Hypersurfaces in Approximate Wave Functions},
Volume = {126},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2716640}}
@article{Luchow_2010,
Author = {L{\"u}chow, Arne and Petz, Rene and Schwarz, Annett},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1524/zpch.2010.6109},
Issn = {0942-9352},
Journal = {Zeitschrift f{\"u}r Physikalische Chemie},
Month = {Apr},
Number = {3-4},
Pages = {343--355},
Publisher = {Walter de Gruyter GmbH},
Title = {Electron Structure Quantum Monte Carlo},
Url = {http://dx.doi.org/10.1524/zpch.2010.6109},
Volume = {224},
Year = {2010},
Bdsk-Url-1 = {http://dx.doi.org/10.1524/zpch.2010.6109}}
@article{Luchow_2011,
Author = {L{\"u}chow, Arne},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/wcms.40},
Issn = {1759-0876},
Journal = {WIREs: Comput. Mol. Sci.},
Month = {Apr},
Number = {3},
Pages = {388--402},
Publisher = {Wiley-Blackwell},
Title = {Quantum Monte Carlo methods},
Url = {http://dx.doi.org/10.1002/wcms.40},
Volume = {1},
Year = {2011},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.40}}
@article{Luchow_2015,
Author = {L{\"u}chow, Arne and Sturm, Alexander and Schulte, Christoph and Haghighi Mood, Kaveh},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4909554},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Feb},
Number = {8},
Pages = {084111},
Publisher = {AIP Publishing},
Title = {Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditions},
Url = {http://dx.doi.org/10.1063/1.4909554},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4909554}}
@article{Luchow10,
Author = {A. L\"uchow and R. Petz and A. Schwarz},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Z. Physik. Chem.},
Keywords = {QMC; dft},
Pages = {343--355},
Title = {Electron Structure Quantum Monte Carlo},
Volume = {224},
Year = {2010}}
@article{Luna_1995,
Author = {Luna, Alberto and Merch\'an, Manuela and Ross, Bj\"orn O.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/0301-0104(95)00092-3},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = jul,
Number = {3},
Pages = {437-445},
Title = {A Theoretical Analysis of the Lowest Excited States in {{HNO}}/{{NOH}} and {{HPO}}/{{POH}}},
Volume = {196},
Year = {1995},
Bdsk-Url-1 = {https://doi.org/10.1016/0301-0104(95)00092-3}}
@article{Luo_1994,
Author = {Luo, Yi and Aagren, Hans and Stafstroem, Sven},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/j100083a007},
Issn = {0022-3654, 1541-5740},
Journal = {J. Phys. Chem.},
Language = {en},
Month = aug,
Number = {32},
Pages = {7782-7789},
Title = {One- and {{Two}}-{{Photon Absorption Spectra}} of {{Short Conjugated Polyenes}}},
Volume = {98},
Year = {1994},
Bdsk-Url-1 = {https://doi.org/10.1021/j100083a007}}
@article{Ma_2005,
Author = {M. Ma and M. D. Towler and N. D. Drummond and R. J. Needs},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Phys. Rev. B},
Pages = {224322},
Volume = {122},
Year = {2005}}
@article{Mahapatra_2008,
Author = {Mahapatra, Uttam Sinha and Chattopadhyay, Sudip and Chaudhuri, Rajat K.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.2952666},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jul,
Number = {2},
Pages = {024108},
Title = {Molecular Applications of State-Specific Multireference Perturbation Theory to {{HF}}, {{H2O}}, {{H2S}}, {{C2}}, and {{N2}} Molecules},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2952666}}
@article{Maitra_2004,
Author = {Maitra, Neepa T. and Zhang, Fan and Cave, Robert J. and Burke, Kieron},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1651060},
File = {/Users/loos/Zotero/storage/KQFDU7KL/Maitra et al. - 2004 - Double excitations within time-dependent density f.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {13},
Pages = {5932-5937},
Title = {Double Excitations within Time-Dependent Density Functional Theory Linear Response},
Volume = {120},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1651060}}
@inbook{Maitra_2012,
Address = {Berlin, Heidelberg},
Author = {Maitra, Neepa T.},
Booktitle = {Fundamentals of Time-Dependent Density Functional Theory},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1007/978-3-642-23518-4_8},
Editor = {Marques, Miguel A.L. and Maitra, Neepa T. and Nogueira, Fernando M.S. and Gross, E.K.U. and Rubio, Angel},
File = {/Users/loos/Zotero/storage/MAFNZHIQ/Maitra - 2012 - Memory History , Initial-State Dependence , and D.pdf},
Isbn = {978-3-642-23517-7 978-3-642-23518-4},
Pages = {167-184},
Publisher = {Springer Berlin Heidelberg},
Title = {Memory: History , Initial-State Dependence , and Double-Excitations},
Volume = {837},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1007/978-3-642-23518-4_8}}
@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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Manten_2001,
Author = {Manten, Sebastian and L{\"u}chow, Arne},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1394757},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Sep},
Number = {12},
Pages = {5362--5366},
Publisher = {AIP Publishing},
Title = {On the accuracy of the fixed-node diffusion quantum Monte Carlo method},
Url = {http://dx.doi.org/10.1063/1.1394757},
Volume = {115},
Year = {2001},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1394757}}
@article{Marquart_1963,
Author = {Marquart, J. R. and Berkowitz, J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1734242},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {2},
Pages = {283--285},
Publisher = {AIP Publishing},
Title = {Dissociation Energies of Some Metal Sulfides},
Url = {http://dx.doi.org/10.1063/1.1734242},
Volume = {39},
Year = {1963},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1734242}}
@article{Mason_1959,
Author = {Mason, S. F.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1039/JR9590001263},
Issn = {0368-1769},
Journal = {J. Chem. Soc.},
Language = {en},
Number = {0},
Pages = {1263-1268},
Title = {248. {{The}} Electronic Spectra of {{N}}-Heteroaromatic Systems. {{Part IV}}. {{The}} Vibrational Structure of the N$\rightarrow\pi$ Band of Sym-Tetrazine},
Volume = {0},
Year = {1959},
Bdsk-Url-1 = {https://doi.org/10.1039/JR9590001263}}
@article{Matos_1987,
Author = {Matos, J. Mauricio O. and Roos, Bj\"orn O. and Malmqvist, Per-\AA{}ke},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.452235},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {3},
Pages = {1458-1466},
Title = {A {{CASSCF}}-{{CCI}} Study of the Valence and Lower Excited States of the Benzene Molecule},
Volume = {86},
Year = {1987},
Bdsk-Url-1 = {https://doi.org/10.1063/1.452235}}
@article{Matthew_2017,
Author = {Matthew, Daniel J. and Tieu, Erick and Morse, Michael D.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4979679},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Apr},
Number = {14},
Pages = {144310},
Publisher = {AIP Publishing},
Title = {Determination of the bond dissociation energies of FeX and NiX (X = C, S, Se)},
Url = {http://dx.doi.org/10.1063/1.4979679},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4979679}}
@article{Mazur_2009,
Author = {Mazur, Grzegorz and W\l{}odarczyk, Rados\l{}aw},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/jcc.21102},
File = {/Users/loos/Zotero/storage/6CVASLJL/Mazur and W{\l}odarczyk - 2009 - Application of the dressed time-dependent density .pdf},
Issn = {01928651, 1096987X},
Journal = {J. Comput. Chem.},
Language = {en},
Month = apr,
Number = {5},
Pages = {811-817},
Title = {Application of the Dressed Time-Dependent Density Functional Theory for the Excited States of Linear Polyenes},
Volume = {30},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1002/jcc.21102}}
@article{Mazur_2011,
Author = {Mazur, Grzegorz and Makowski, Marcin and W\l{}odarczyk, Rados\l{}aw and Aoki, Yuriko},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/qua.22876},
File = {/Users/loos/Zotero/storage/AY9ELBET/Mazur et al. - 2011 - Dressed TDDFT study of low-lying electronic excite.pdf},
Issn = {00207608},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Month = mar,
Number = {4},
Pages = {819-825},
Title = {Dressed {{TDDFT}} Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes},
Volume = {111},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.22876}}
@article{McDiarmid_1985,
Author = {McDiarmid, R. and Sablji\'c, A. and Doering, J. P.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.449304},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {5},
Pages = {2147-2152},
Title = {Valence Transitions in 1,3-cyclopentadiene, 1,3-cyclohexadiene, and 1,3-cycloheptadiene},
Volume = {83},
Year = {1985},
Bdsk-Url-1 = {https://doi.org/10.1063/1.449304}}
@article{McDiarmid_1988,
Author = {McDiarmid, Ruth and Sheybani, Abdol-Hakim},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.455177},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {3},
Pages = {1255-1261},
Title = {Reinterpretation of the Main Absorption Band of 1,3-butadiene},
Volume = {89},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1063/1.455177}}
@article{McDonald_1933,
Author = {J. K. L. McDonald},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Phys. Rev.},
Pages = {830},
Volume = {43},
Year = {1933}}
@article{Melton_2016,
Author = {Melton, Cody A. and Zhu, Minyi and Guo, Shi and Ambrosetti, Alberto and Pederiva, Francesco and Mit\'a\v{s}, Lubos},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/physreva.93.042502},
Issn = {2469-9934},
Journal = {Phys. Rev. A},
Month = {Apr},
Number = {4},
Publisher = {American Physical Society (APS)},
Title = {Spin-orbit interactions in electronic structure quantum Monte Carlo methods},
Url = {http://dx.doi.org/10.1103/PhysRevA.93.042502},
Volume = {93},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevA.93.042502},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physreva.93.042502}}
@article{Merchan_1995,
Author = {Merch\'an, Manuela and Roos, Bj\"orn O.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1007/BF01125948},
Issn = {0040-5744, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Month = oct,
Number = {4},
Pages = {227-239},
Title = {A Theoretical Determination of the Electronic Spectrum of Formaldehyde},
Volume = {92},
Year = {1995},
Bdsk-Url-1 = {https://doi.org/10.1007/BF01125948}}
@article{Minezawa_2009,
Author = {Minezawa, Noriyuki and Gordon, Mark S.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Miranda_2005,
Author = {Miranda, Katrina M.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.ccr.2004.08.010},
Issn = {00108545},
Journal = {Coord. Chem. Rev.},
Language = {en},
Month = feb,
Number = {3-4},
Pages = {433-455},
Title = {The Chemistry of Nitroxyl ({{HNO}}) and Implications in Biology},
Volume = {249},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1016/j.ccr.2004.08.010}}
@article{Mitas_1991,
Author = {Lubo{\v{s}} Mit{\'{a}}{\v{s}} and Eric L. Shirley and David M. Ceperley},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.460849},
Journal = {J. Chem. Phys.},
Month = {sep},
Number = {5},
Pages = {3467--3475},
Publisher = {{AIP} Publishing},
Title = {Nonlocal pseudopotentials and diffusion Monte Carlo},
Url = {https://doi.org/10.1063%2F1.460849},
Volume = {95},
Year = 1991,
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.460849},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.460849}}
@inbook{Mitas_1993,
Author = {L. Mit\'a\v{s}},
Booktitle = {Computer Simulations Studies in Condensed Matter V},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Editor = {D. P. Landau and K. K. Mon and H. B. Sch\"uttler},
Pages = {94},
Publisher = {Springer, Berlin},
Year = {1993}}
@article{Mitas_1994,
Author = {L. Mit\'a\v{s}},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/PhysRevA.49.4411},
Issue = {6},
Journal = {Phys. Rev. A},
Month = {Jun},
Numpages = {0},
Pages = {4411--4414},
Publisher = {American Physical Society},
Title = {Quantum Monte Carlo calculation of the Fe atom},
Url = {https://link.aps.org/doi/10.1103/PhysRevA.49.4411},
Volume = {49},
Year = {1994},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.49.4411},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevA.49.4411}}
@article{Mitas_2006,
Author = {Mitas, Lubos},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/PhysRevLett.96.240402},
File = {/Users/loos/Zotero/storage/8RF2NYW3/Mitas - 2006 - Structure of Fermion Nodes and Nodal Cells.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = jun,
Number = {24},
Pages = {240402},
Title = {Structure of {{Fermion Nodes}} and {{Nodal Cells}}},
Volume = {96},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.96.240402}}
@article{Mosher_1973,
Author = {Mosher, Oren A. and Flicker, Wayne M. and Kuppermann, Aron},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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{Nakano_1993a,
Author = {Nakano, Haruyuki},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3288054},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jan},
Number = {3},
Pages = {034111},
Publisher = {AIP Publishing},
Title = {Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules},
Url = {http://dx.doi.org/10.1063/1.3288054},
Volume = {132},
Year = {2010},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3288054}}
@article{Noga_1987,
Author = {Jozef Noga and Rodney J. Bartlett},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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}}
@book{Olivucci_2010,
Address = {Amsterdam; Boston (Mass.); Paris},
Author = {Olivucci, Massimo},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Isbn = {978-0-08-045519-8},
Note = {OCLC: 800555856},
Publisher = {{Elsevier Science}},
Title = {Computational Photochemistry},
Year = {2010}}
@article{Onida_2002,
Author = {Onida, Giovanni and Reining, Lucia and Rubio, Angel},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/RevModPhys.74.601},
Issn = {0034-6861, 1539-0756},
Journal = {Rev. Mod. Phys.},
Language = {en},
Month = jun,
Number = {2},
Pages = {601-659},
Shorttitle = {Electronic Excitations},
Title = {Electronic Excitations: Density-Functional versus Many-Body {{Green}}'s-Function Approaches},
Volume = {74},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1103/RevModPhys.74.601}}
@article{Ostojic_2001,
Author = {Ostoji\'c, Bojana and Domcke, Wolfgang},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/S0301-0104(01)00373-1},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = jul,
Number = {1-3},
Pages = {1-10},
Title = {Ab Initio Investigation of the Potential Energy Surfaces Involved in the Photophysics of S-Trans-1,3-Butadiene},
Volume = {269},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1016/S0301-0104(01)00373-1}}
@article{Palczewski_2006,
Author = {Palczewski, Krzysztof},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1146/annurev.biochem.75.103004.142743},
Issn = {0066-4154, 1545-4509},
Journal = {Ann. Rev. Biochem.},
Language = {en},
Month = jun,
Number = {1},
Pages = {743-767},
Title = {G {{Protein}}\textendash{{Coupled Receptor Rhodopsin}}},
Volume = {75},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1146/annurev.biochem.75.103004.142743}}
@article{Palenikova_2008,
Author = {Jana P{\'a}len{\'\i}kov{\'a} and Michal Kraus and Pavel Neogr{\'a}dy and Vladimir Kell{\"o} and Miroslav Urban},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1080/00268970802454786},
Journal = {Mol. Phys.},
Number = {20},
Pages = {2333--2344},
Publisher = {Taylor & Francis},
Title = {Theoretical Study of Molecular Properties of Low-Lying Electronic Excited States of H$_2$O and H$_2$S},
Url = {https://doi.org/10.1080/00268970802454786},
Volume = {106},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1080/00268970802454786}}
@article{Palmer_1989,
Author = {Palmer, Michael H. and Walker, Isobel C.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/0301-0104(89)80104-1},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = may,
Number = {1},
Pages = {113-121},
Title = {The Electronic States of Benzene and the Azines. {{I}}. {{The}} Parent Compound Benzene. {{Correlation}} of Vacuum {{UV}} and Electron Scattering Data with Ab Initio {{CI}} Studies},
Volume = {133},
Year = {1989},
Bdsk-Url-1 = {https://doi.org/10.1016/0301-0104(89)80104-1}}
@article{Palmer_1991,
Author = {Palmer, Michael H. and Walker, Isobel C.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/0301-0104(91)87143-J},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = nov,
Number = {1-2},
Pages = {187-200},
Title = {The Electronic States of the Azines. {{V}}. {{Pyridazine}}, Studied by {{VUV}} Absorption, near Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Calculations},
Volume = {157},
Year = {1991},
Bdsk-Url-1 = {https://doi.org/10.1016/0301-0104(91)87143-J}}
@article{Palmer_1997,
Author = {Palmer, Michael H. and McNab, Hamish and Reed, David and Pollacchi, Anne and Walker, Isobel C. and Guest, Martyn F. and Siggel, Michele R.F.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/S0301-0104(96)00330-8},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = jan,
Number = {2-3},
Pages = {191-211},
Title = {The Molecular and Electronic States of 1,2,4,5-Tetrazine Studied by {{VUV}} Absorption, near-Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Studies},
Volume = {214},
Year = {1997},
Bdsk-Url-1 = {https://doi.org/10.1016/S0301-0104(96)00330-8}}
@book{ParrBook,
Address = {Clarendon Press},
Author = {R. G. Parr and W. Yang},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Keywords = {dft; qmech},
Publisher = {Oxford},
Title = {Density-functional theory of atoms and molecules},
Year = {1989}}
@article{Pastorczak_2013,
Author = {Pastorczak, Ewa and Gidopoulos, Nikitas I. and Pernal, Katarzyna},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-12-11 14:01:19 +0100},
Doi = {10.1103/PhysRevA.87.},
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},
Pages = {062501},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Paterson_2006,
Author = {Paterson, Martin J. and Christiansen, Ove and Paw\l{}owski, Filip and J\o{}rgensen, Poul and H\"attig, Christof and Helgaker, Trygve and Sa\l{}ek, Pawe\l},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.2163874},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {5},
Pages = {054322},
Title = {Benchmarking Two-Photon Absorption with {{CC3}} Quadratic Response Theory, and Comparison with Density-Functional Response Theory},
Volume = {124},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2163874}}
@article{Peach_2008,
Author = {Peach, M. J. G. and Benfield, P. and Helgaker, T. and Tozer, D. J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Phys.},
Pages = {044118},
Title = {Excitation Energies in Density Functional Theory: an Evaluation and a Diagnostic Test},
Volume = 128,
Year = 2008}
@article{Per_2017,
Author = {Per, Manolo C. and Cleland, Deidre M.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4981527},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Apr},
Number = {16},
Pages = {164101},
Publisher = {AIP Publishing},
Title = {Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo},
Url = {http://dx.doi.org/10.1063/1.4981527},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4981527}}
@article{Petz_2011,
Author = {Petz, Ren{\'e} and L{\"u}chow, Arne},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/cphc.201000942},
Issn = {1439-4235},
Journal = {ChemPhysChem},
Month = {Mar},
Number = {10},
Pages = {2031--2034},
Publisher = {Wiley-Blackwell},
Title = {Energetics of Diatomic Transition Metal Sulfides ScS to FeS with Diffusion Quantum Monte Carlo},
Url = {http://dx.doi.org/10.1002/cphc.201000942},
Volume = {12},
Year = {2011},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/cphc.201000942}}
@article{Peyerimhoff_1970,
Author = {Peyerimhoff, Sigrid D. and Buenker, Robert J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1007/BF00527373},
Issn = {0040-5744, 1432-2234},
Journal = {Theor. Chim. Acta},
Language = {en},
Number = {1},
Pages = {1-19},
Title = {Comparison of the Molecular Structure and Spectra of Benzene and Borazine},
Volume = {19},
Year = {1970},
Bdsk-Url-1 = {https://doi.org/10.1007/BF00527373}}
@article{Pincellt_1971,
Author = {Pincellt, U. and Cadioli, B. and David, D.J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/0022-2860(71)85017-2},
Issn = {00222860},
Journal = {J. Mol. Struct.},
Language = {en},
Month = jul,
Number = {1-2},
Pages = {173-176},
Title = {A Theoretical Study of the Electronic Structure and Conformation of Glyoxal},
Volume = {9},
Year = {1971},
Bdsk-Url-1 = {https://doi.org/10.1016/0022-2860(71)85017-2}}
@article{Pittalis_2006,
Author = {Pittalis, S. and Kurth, S. and Gross, E. K. U.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Porter_2001,
Author = {Porter, A. R. and Towler, M. D. and Needs, R. J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/PhysRevB.64.035320},
File = {/Users/loos/Zotero/storage/JZ25TY65/Porter et al. - 2001 - Excitons in small hydrogenated Si clusters.pdf},
Issn = {0163-1829, 1095-3795},
Journal = {Phys. Rev. B},
Language = {en},
Month = jun,
Number = {3},
Pages = {035320},
Title = {Excitons in Small Hydrogenated {{Si}} Clusters},
Volume = {64},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.64.035320}}
@article{Porter_2001a,
Author = {Porter, A. R. and Al-Mushadani, O. K. and Towler, M. D. and Needs, R. J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1342765},
File = {/Users/loos/Zotero/storage/GWNRMT2I/Porter et al. - 2001 - Electronic excited-state wave functions for quantu.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {7795-7804},
Shorttitle = {Electronic Excited-State Wave Functions for Quantum {{Monte Carlo}}},
Title = {Electronic Excited-State Wave Functions for Quantum {{Monte Carlo}}: {{Application}} to Silane and Methane},
Volume = {114},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1342765}}
@article{Povill_1992,
Author = {Povill, A. and Rubio, J. and Illas, F.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
File = {BF01113255.pdf:/home/scemama/Dropbox/Zotero/storage/TH3IVJUP/BF01113255.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/M8KP3TSQ/BF01113255.html:text/html},
Journal = {Theor. Chem. Acc.},
Number = {3},
Pages = {229--238},
Title = {Treating large intermediate spaces in the {CIPSI} method through a direct selected {CI} algorithm},
Volume = {82},
Year = {1992}}
@article{Purvis_1982,
Author = {Purvis III, G. P. and Bartlett, R. J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.443164},
Journal = {J. Chem. Phys.},
Number = {4},
Pages = {1910--1918},
Title = {A Full Coupled-Cluster Singles and Doubles Model: The Inclusion of Disconnected Triples},
Url = {https://doi.org/10.1063/1.443164},
Volume = {76},
Year = {1982},
Bdsk-Url-1 = {https://doi.org/10.1063/1.443164}}
@article{Purwanto_2009,
Author = {Purwanto, Wirawan and Zhang, Shiwei and Krakauer, Henry},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3077920},
File = {/Users/loos/Zotero/storage/JDM6C32K/Purwanto et al. - 2009 - Excited state calculations using phaseless auxilia.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {9},
Pages = {094107},
Shorttitle = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}},
Title = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}: {{Potential}} Energy Curves of Low-Lying {{C2}} Singlet States},
Volume = {130},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3077920}}
@article{Purwanto_2009a,
Author = {Purwanto, Wirawan and Zhang, Shiwei and Krakauer, Henry},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3077920},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {9},
Pages = {094107},
Shorttitle = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}},
Title = {Excited State Calculations Using Phaseless Auxiliary-Field Quantum {{Monte Carlo}}: {{Potential}} Energy Curves of Low-Lying {{C2}} Singlet States},
Volume = {130},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3077920}}
@article{Puzder_2002,
Author = {Puzder, Aaron and Williamson, A. J. and Grossman, Jeffrey C. and Galli, Giulia},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/PhysRevLett.88.097401},
File = {/Users/loos/Zotero/storage/IRVFEN7H/Puzder et al. - 2002 - Surface Chemistry of Silicon Nanoclusters.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = feb,
Number = {9},
Pages = {097401},
Title = {Surface {{Chemistry}} of {{Silicon Nanoclusters}}},
Volume = {88},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.88.097401}}
@article{Puzzarini_2014,
Author = {Puzzarini, Cristina and Penocchio, Emanuele and Biczysko, Malgorzata and Barone, Vincenzo},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/jp503672g},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = aug,
Number = {33},
Pages = {6648-6656},
Shorttitle = {Molecular {{Structure}} and {{Spectroscopic Signatures}} of {{Acrolein}}},
Title = {Molecular {{Structure}} and {{Spectroscopic Signatures}} of {{Acrolein}}: {{Theory Meets Experiment}}},
Volume = {118},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1021/jp503672g}}
@misc{qmcchem,
Author = {A. Scemama and E. Giner and T. Applencourt and M. Caffarel},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Note = {https://github.com/scemama/qmcchem},
Title = {QMC=Chem},
Year = 2017}
@misc{QP,
Author = {A. Scemama and T. Applencourt and Y. Garniron and E. Giner and G. David and M. Caffarel},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.5281/zenodo.200970},
Month = {Dec},
Note = {\url{https://github.com/LCPQ/quantum_package}},
Publisher = {Zenodo},
Title = {Quantum Package v1.0},
Url = {https://github.com/LCPQ/quantum_package},
Year = {2016},
Bdsk-Url-1 = {https://github.com/LCPQ/quantum_package},
Bdsk-Url-2 = {http://dx.doi.org/10.5281/zenodo.200970}}
@article{Ralphs_2013,
Author = {K Ralphs and G Serna and L R Hargreaves and M A Khakoo and C Winstead and V McKoy},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Phys. B},
Number = {12},
Pages = {125201},
Title = {Excitation of the Six Lowest Electronic Transitions in Water by 9--20 eV Electrons},
Url = {http://stacks.iop.org/0953-4075/46/i=12/a=125201},
Volume = {46},
Year = {2013},
Bdsk-Url-1 = {http://stacks.iop.org/0953-4075/46/i=12/a=125201}}
@article{Rasch_2012,
Author = {Rasch, K.M. and Mitas, L.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.cplett.2012.01.016},
File = {/Users/loos/Zotero/storage/T9MW3FJE/Rasch and Mitas - 2012 - Impact of electron density on the fixed-node error.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = mar,
Pages = {59-62},
Title = {Impact of Electron Density on the Fixed-Node Errors in {{Quantum Monte Carlo}} of Atomic Systems},
Volume = {528},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2012.01.016}}
@article{Rasch_2014,
Author = {Rasch, Kevin M. and Hu, Shuming and Mitas, Lubos},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4862496},
File = {/Users/loos/Zotero/storage/I5JLCMNZ/Rasch et al. - 2014 - Communication Fixed-node errors in quantum Monte .pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jan,
Number = {4},
Pages = {041102},
Shorttitle = {Communication},
Title = {Communication: {{Fixed}}-Node Errors in Quantum {{Monte Carlo}}: {{Interplay}} of Electron Density and Node Nonlinearities},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4862496}}
@article{Reynolds_1982,
Author = {Reynolds, Peter J. and Ceperley, David M. and Alder, Berni J. and Lester, William A.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.443766},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Dec},
Number = {11},
Pages = {5593--5603},
Publisher = {AIP Publishing},
Title = {Fixed‐node quantum Monte Carlo for moleculesa) b)},
Url = {http://dx.doi.org/10.1063/1.443766},
Volume = {77},
Year = {1982},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.443766}}
@article{Rhee_2007,
Author = {Rhee, Young Min and Head-Gordon, Martin},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/jp068409j},
Journal = {J. Phys. Chem. A},
Pages = {5314-5326},
Title = {Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles:  Efficient and Reliable Excitation Energy Methods},
Url = {http://dx.doi.org/10.1021/jp068409j},
Volume = {111},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp068409j}}
@inbook{Robb_2007,
Address = {Hoboken, NJ, USA},
Author = {Robb, Michael A. and Garavelli, Marco and Olivucci, Massimo and Bernardi, Fernando},
Booktitle = {Reviews in {{Computational Chemistry}}},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/9780470125922.ch2},
Editor = {Lipkowitz, Kenny B. and Boyd, Donald B.},
Isbn = {978-0-470-12592-2 978-0-471-36168-8},
Pages = {87-146},
Publisher = {{John Wiley \& Sons, Inc.}},
Title = {A {{Computational Strategy}} for {{Organic Photochemistry}}},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1002/9780470125922.ch2}}
@book{Robin_1985,
Author = {Melvin B. Robin},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {http://dx.doi.org/10.1016/B978-0-12-589903-1.50016-3},
Editor = {Melvin B. Robin},
Isbn = {978-0-12-589903-1},
Publisher = {Academic Press},
Title = {Higher Excited States of Polyatomic Molecules},
Url = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163},
Volume = {III},
Year = {1985},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/B9780125899031500163},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/B978-0-12-589903-1.50016-3}}
@article{Robinson_2017,
Author = {Robinson, Paul J. and Pineda Flores, Sergio D. and Neuscamman, Eric},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.5008743},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = oct,
Number = {16},
Pages = {164114},
Title = {Excitation Variance Matching with Limited Configuration Interaction Expansions in Variational {{Monte Carlo}}},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5008743}}
@article{Romaniello_2009a,
Author = {Romaniello, P. and Sangalli, D. and Berger, J. A. and Sottile, F. and Molinari, L. G. and Reining, L. and Onida, G.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3065669},
File = {/Users/loos/Zotero/storage/GY4NB6ZY/Romaniello et al. - 2009 - Double excitations in finite systems.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jan,
Number = {4},
Pages = {044108},
Title = {Double Excitations in Finite Systems},
Volume = {130},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3065669}}
@inbook{Roos,
Author = {B. O. Roos, K. Andersson and M. P. Fulscher and P.-A. Malmqvist and L. {Serrano-Andres}},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Editor = {I. Prigogine and S. A. Rice},
Pages = {219--331},
Publisher = {Wiley, New York},
Title = {Adv. Chem. Phys.},
Volume = {XCIII},
Year = {1996}}
@article{Rubio_1999,
Author = {Rubio, Mercedes and Roos, Bjorn O.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1080/00268979909482997},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = feb,
Number = {4},
Pages = {603-615},
Title = {A Theoretical Study of the Electronic Spectrum of S-Tetrazine},
Volume = {96},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1080/00268979909482997}}
@article{Rubio_2008,
Author = {Mercedes Rubio and Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.2837827},
Journal = {J. Chem. Phys.},
Number = {10},
Pages = {104305},
Title = {Excited States of the Water Molecule: Analysis of the Valence and Rydberg Character},
Url = {https://doi.org/10.1063/1.2837827},
Volume = {128},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2837827}}
@article{Saha_2006,
Author = {Saha, Biswajit and Ehara, Masahiro and Nakatsuji, Hiroshi},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.2200344},
File = {/Users/loos/Zotero/storage/AAQ8UJE5/Saha et al. - 2006 - Singly and doubly excited states of butadiene, acr.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jul,
Number = {1},
Pages = {014316},
Shorttitle = {Singly and Doubly Excited States of Butadiene, Acrolein, and Glyoxal},
Title = {Singly and Doubly Excited States of Butadiene, Acrolein, and Glyoxal: {{Geometries}} and Electronic Spectra},
Volume = {125},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2200344}}
@article{Sangalli_2011,
Author = {Sangalli, Davide and Romaniello, Pina and Onida, Giovanni and Marini, Andrea},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3518705},
File = {/Users/loos/Zotero/storage/9S3XW2FJ/Sangalli et al. - 2011 - Double excitations in correlated systems A many--b.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jan,
Number = {3},
Pages = {034115},
Shorttitle = {Double Excitations in Correlated Systems},
Title = {Double Excitations in Correlated Systems: {{A}} Many\textendash{}Body Approach},
Volume = {134},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3518705}}
@article{Santoro_2016,
Author = {Santoro, Fabrizio and Jacquemin, Denis},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/wcms.1260},
Issn = {1759-0884},
Journal = {WIREs Comput. Mol. Sci.},
Number = {5},
Pages = {460--486},
Publisher = {Wiley Periodicals, Inc.},
Title = {Going Beyond the Vertical Approximation with Time-Dependent Density Functional Theory},
Url = {http://dx.doi.org/10.1002/wcms.1260},
Volume = {6},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1260}}
@article{Scemama_2004,
Author = {Scemama, Anthony and Chaquin, Patrick and Caffarel, Michel},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1765098},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {4},
Pages = {1725--1735},
Publisher = {AIP Publishing},
Title = {Electron pair localization function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data},
Url = {http://dx.doi.org/10.1063/1.1765098},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1765098}}
@article{Scemama_2006a,
Author = {Scemama, Anthony and Leli{\`e}vre, Tony and Stoltz, Gabriel and Canc{\`e}s, Eric and Caffarel, Michel},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.2354490},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Sep},
Number = {11},
Pages = {114105},
Publisher = {AIP Publishing},
Title = {An efficient sampling algorithm for variational Monte Carlo},
Url = {http://dx.doi.org/10.1063/1.2354490},
Volume = {125},
Year = {2006},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2354490}}
@article{Scemama_2006b,
Author = {Scemama, Anthony and Caffarel, Michel and Savin, Andreas},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/jcc.20526},
Issn = {1096-987X},
Journal = {J. Comput. Chem.},
Number = {1},
Pages = {442--454},
Publisher = {Wiley-Blackwell},
Title = {Maximum probability domains from Quantum Monte Carlo calculations},
Url = {http://dx.doi.org/10.1002/jcc.20526},
Volume = {28},
Year = {2006},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20526}}
@article{Scemama_2006c,
Author = {Scemama, Anthony and Filippi, Claudia},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/physrevb.73.241101},
Issn = {1550-235X},
Journal = {Phys. Rev. B},
Month = {Jun},
Number = {24},
Publisher = {American Physical Society (APS)},
Title = {Simple and efficient approach to the optimization of correlated wave functions},
Url = {http://dx.doi.org/10.1103/PhysRevB.73.241101},
Volume = {73},
Year = {2006},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.73.241101},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevb.73.241101}}
@article{Scemama_2011,
Author = {Scemama, Anthony and Caffarel, Michel and Chaudret, Robin and Piquemal, Jean-Philip},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ct1005938},
Issn = {1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = {Mar},
Number = {3},
Pages = {618--624},
Publisher = {American Chemical Society (ACS)},
Title = {Electron Pair Localization Function (EPLF) for Density Functional Theory andab InitioWave Function-Based Methods: A New Tool for Chemical Interpretation},
Url = {http://dx.doi.org/10.1021/ct1005938},
Volume = {7},
Year = {2011},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct1005938}}
@article{Scemama_2013,
Author = {Scemama, Anthony and Caffarel, Michel and Oseret, Emmanuel and Jalby, William},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/jcc.23216},
Issn = {0192-8651},
Journal = {J. Comput. Chem.},
Month = {Jan},
Number = {11},
Pages = {938--951},
Publisher = {Wiley-Blackwell},
Title = {Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond},
Url = {http://dx.doi.org/10.1002/jcc.23216},
Volume = {34},
Year = {2013},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.23216}}
@article{Scemama_2014,
Author = {Scemama, A. and Applencourt, T. and Giner, E. and Caffarel, M.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4903985},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Dec},
Number = {24},
Pages = {244110},
Publisher = {AIP Publishing},
Title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms},
Url = {http://dx.doi.org/10.1063/1.4903985},
Volume = {141},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4903985}}
@article{Scemama_2016,
Author = {Scemama, Anthony and Applencourt, Thomas and Giner, Emmanuel and Caffarel, Michel},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/jcc.24382},
Issn = {0192-8651},
Journal = {J. Comput. Chem.},
Month = {Jun},
Number = {20},
Pages = {1866--1875},
Publisher = {Wiley-Blackwell},
Title = {Quantum Monte Carlo with very large multideterminant wavefunctions},
Url = {http://dx.doi.org/10.1002/jcc.24382},
Volume = {37},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24382}}
@article{Scemama_2018,
Author = {A. Scemama and Y. Garniron and M. Caffarel and P. F. Loos},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Theory Comput.},
Pages = {1395},
Title = {Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS},
Volume = {14},
Year = {2018}}
@article{Schapiro_2014,
Author = {Schapiro, Igor and Neese, Frank},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Schautz_2004,
Author = {Schautz, Friedemann and Buda, Francesco and Filippi, Claudia},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1777212},
File = {/Users/loos/Zotero/storage/5RR2KJFP/Schautz et al. - 2004 - Excitations in photoactive molecules from quantum .pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {12},
Pages = {5836-5844},
Title = {Excitations in Photoactive Molecules from Quantum {{Monte Carlo}}},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1777212}}
@article{Schautz_2004e,
Author = {Friedemann Schautz and Francesco Buda and Claudia Filippi},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1777212},
Journal = {J. Chem. Phys.},
Number = {12},
Pages = {5836--5844},
Title = {Excitations in Photoactive Molecules from Quantum Monte Carlo},
Url = {https://doi.org/10.1063/1.1777212},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1777212}}
@article{Schmidt_1990,
Author = {Schmidt, K. E. and Moskowitz, J. W.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.458750},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Sep},
Number = {6},
Pages = {4172--4178},
Publisher = {AIP Publishing},
Title = {Correlated Monte Carlo wave functions for the atoms He through Ne},
Url = {http://dx.doi.org/10.1063/1.458750},
Volume = {93},
Year = {1990},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.458750}}
@article{Schmidt_1993,
Author = {Schmidt, Michael W. and Baldridge, Kim K. and Boatz, Jerry A. and Elbert, Steven T. and Gordon, Mark S. and Jensen, Jan H. and Koseki, Shiro and Matsunaga, Nikita and Nguyen, Kiet A. and Su, Shujun and et al.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/jcc.540141112},
Issn = {1096-987X},
Journal = {J. Comput. Chem.},
Month = {Nov},
Number = {11},
Pages = {1347--1363},
Publisher = {Wiley-Blackwell},
Title = {General atomic and molecular electronic structure system},
Url = {http://dx.doi.org/10.1002/jcc.540141112},
Volume = {14},
Year = {1993},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.540141112}}
@article{Schreiber_2008,
Author = {Schreiber, M. and Silva-Junior, M. R. and Sauer, S. P. A. and Thiel, W.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Phys.},
Pages = {134110},
Title = {Benchmarks for Electronically Excited States: CASPT2, CC2, CCSD and CC3},
Volume = 128,
Year = 2008}
@article{Schriber_2016,
Author = {Schriber, Jeffrey B. and Evangelista, Francesco A.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4948308},
File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/XR99ZTDH/Schriber and Evangelista - 2016 - Communication An adaptive configuration interacti.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/6KITP3BL/1.html:text/html},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = apr,
Number = {16},
Pages = {161106},
Shorttitle = {Communication},
Title = {Communication: {An} adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy},
Url = {http://aip.scitation.org/doi/abs/10.1063/1.4948308},
Urldate = {2017-11-17},
Volume = {144},
Year = {2016},
Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.4948308},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4948308}}
@article{Schultz_2005,
Author = {Schultz, Nathan E. and Zhao, Yan and Truhlar, Donald G.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/jp0539223},
Issn = {1520-5215},
Journal = {J. Phys. Chem. A},
Month = {Dec},
Number = {49},
Pages = {11127--11143},
Publisher = {American Chemical Society (ACS)},
Title = {Density Functionals for Inorganometallic and Organometallic Chemistry},
Url = {http://dx.doi.org/10.1021/jp0539223},
Volume = {109},
Year = {2005},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0539223}}
@article{Scott_2007,
Author = {Scott, Tony C. and L{\"u}chow, Arne and Bressanini, Dario and Morgan, John D.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/PhysRevA.75.060101},
File = {/Users/loos/Zotero/storage/4YUQ987L/Scott et al. - 2007 - Nodal surfaces of helium atom eigenfunctions.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = jun,
Number = {6},
Pages = {060101},
Title = {Nodal Surfaces of Helium Atom Eigenfunctions},
Volume = {75},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.75.060101}}
@article{Send_2011,
Author = {Send, R. and Valsson, O. and Filippi, C.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Theory Comput.},
Number = {2},
Pages = {444--455},
Title = {Electronic Excitations of Simple Cyanine Dyes: Reconciling Density Functional and Wave Function Methods},
Volume = {7},
Year = {2011}}
@article{Senjean_2015,
Author = {Senjean, Bruno and Knecht, Stefan and Jensen, Hans J\o{}rgen Aa. and Fromager, Emmanuel},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-12-11 14:03:35 +0100},
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},
Pages = {012518},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-12-11 14:03:24 +0100},
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},
Pages = {022513},
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{Senjean_2020,
author = {Senjean, Bruno and Fromager, Emmanuel},
title = {N-centered ensemble density-functional theory for open systems},
journal = {Int. J. Quantum Chem.},
volume = {n/a},
number = {n/a},
pages = {e26190},
keywords = {embedding, ensemble density-functional theory, fractional electron number, grand canonical energy, open systems},
doi = {10.1002/qua.26190},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26190},
eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.26190},
abstract = {Abstract Two (so-called left and right) variants of N-centered ensemble density-functional theory (DFT) are presented. Unlike the original formulation of the theory, these variants allow for the description of systems with a fractional electron number. While conventional DFT for open systems uses only the true electron density as basic variable, left/right N-centered ensemble DFT relies instead on (a) a fictitious ensemble density that integrates to a central (integral) number N of electrons, and (b) a grand canonical ensemble weight α which is equal to the deviation of the true electron number from N. Within such a formalism, the infamous derivative discontinuity that appears when crossing an integral number of electrons is described exactly through the dependence in α of the left and right N-centered ensemble Hartree-exchange-correlation density functionals. Incorporating N-centered ensembles into existing density-functional embedding theories is expected to pave the way toward the in-principle-exact description of an open fragment by means of a pure-state N-electron many-body wavefunction. Work is currently in progress in this direction.}
}
@article{Serrano-Andres_1993,
Author = {Serrano-Andr\'es, Luis and Merch\'an, Manuela and Nebot-Gil, Ignacio and Lindh, Roland and Roos, Bj\"orn O.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.465071},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {4},
Pages = {3151-3162},
Shorttitle = {Towards an Accurate Molecular Orbital Theory for Excited States},
Title = {Towards an Accurate Molecular Orbital Theory for Excited States: {{Ethene}}, Butadiene, and Hexatriene},
Volume = {98},
Year = {1993},
Bdsk-Url-1 = {https://doi.org/10.1063/1.465071}}
@article{Shakeshaft_2007,
Author = {Shakeshaft, Robin},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/PhysRevA.76.063405},
File = {/Users/loos/Zotero/storage/42RREI7A/Shakeshaft - 2007 - Two-photon single and double ionization of helium.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = dec,
Number = {6},
Title = {Two-Photon Single and Double Ionization of Helium},
Volume = {76},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.76.063405}}
@article{Shao_2003,
Author = {Shao, Yihan and {Head-Gordon}, Martin and Krylov, Anna I.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Sharma_2015b,
Author = {Sharma, Sandeep},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4905237},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jan,
Number = {2},
Pages = {024107},
Title = {A General Non-{{Abelian}} Density Matrix Renormalization Group Algorithm with Application to the {{C}} {\textsubscript{2}} Dimer},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4905237}}
@article{Sharma_2017,
Author = {Sharma, Sandeep and Holmes, Adam A. and Jeanmairet, Guillaume and Alavi, Ali and Umrigar, C. J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/acs.jctc.6b01028},
Issn = {1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = {Mar},
Number = {4},
Pages = {1595--1604},
Publisher = {American Chemical Society (ACS)},
Title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
Url = {http://dx.doi.org/10.1021/acs.jctc.6b01028},
Volume = {13},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b01028}}
@article{Shea_2017,
Author = {Shea, Jacqueline A. R. and Neuscamman, Eric},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/acs.jctc.7b00923},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = dec,
Number = {12},
Pages = {6078-6088},
Title = {Size {{Consistent Excited States}} via {{Algorithmic Transformations}} between {{Variational Principles}}},
Volume = {13},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00923}}
@article{Shen_2009b,
Author = {Jun Shen and Shuhua Li},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3256297},
Journal = {J. Chem. Phys.},
Number = {17},
Pages = {174101},
Title = {Block Correlated Coupled Cluster Method with the Complete Active-Space Self-Consistent-Field Reference Function: Applications for Low-Lying Electronic Excited States},
Url = {https://doi.org/10.1063/1.3256297},
Volume = {131},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3256297}}
@article{Shi_2011,
Author = {Shi, Deheng and Zhang, Xiaoniu and Sun, Jinfeng and Zhu, Zunlue},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1080/00268976.2011.564593},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = jun,
Number = {11},
Pages = {1453-1465},
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},
Volume = {109},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2011.564593}}
@article{Shu_2017,
Author = {Shu, Yinan and Truhlar, Donald G.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/jacs.7b06283},
Issn = {0002-7863, 1520-5126},
Journal = {J. Am. Chem. Soc.},
Language = {en},
Month = oct,
Number = {39},
Pages = {13770-13778},
Title = {Doubly {{Excited Character}} or {{Static Correlation}} of the {{Reference State}} in the {{Controversial}} 2 {\textsuperscript{1}} {{A}} {\textsubscript{g}} {{State}} of {\emph{Trans}} -{{Butadiene}}?},
Volume = {139},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/jacs.7b06283}}
@article{Siebbeles_2010,
Author = {Siebbeles, Laurens D. A.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1038/nchem.720},
File = {/Users/loos/Zotero/storage/MEHX8KLF/Siebbeles - 2010 - Two electrons from one photon Organic solar cells.pdf},
Issn = {1755-4330, 1755-4349},
Journal = {Nat. Chem.},
Language = {en},
Month = aug,
Number = {8},
Pages = {608-609},
Shorttitle = {Two Electrons from One Photon},
Title = {Two Electrons from One Photon: {{Organic}} Solar Cells},
Volume = {2},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1038/nchem.720}}
@article{Sil08,
Author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Phys.},
Pages = {104103},
Title = {Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction},
Volume = 129,
Year = 2008}
@article{Silva-Junior_2010,
Author = {Silva-Junior, M. R. and Thiel, W.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Theory Comput.},
Pages = {1546--1564},
Title = {Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2},
Volume = {6},
Year = 2010}
@article{Silva-Junior_2010b,
Author = {Silva-Junior, M. R. and Sauer, S. P. A. and Schreiber, M. and Thiel, W.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Mol. Phys.},
Pages = {453--465},
Title = {Basis Set Effects on Coupled Cluster Benchmarks of Electronically Excited States: CC3, CCSDR(3) and CC2},
Volume = 108,
Year = 2010}
@article{Silva-Junior_2010c,
Author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Phys.},
Pages = {174318},
Title = {Benchmarks of Electronically Excited States: Basis Set Effecs Benchmarks of Electronically Excited States: Basis Set Effects on CASPT2 Results},
Volume = 133,
Year = 2010}
@article{Smith_2016,
Author = {Smith, J. C. and {Pribram-Jones}, A. and Burke, K.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-12-11 14:02:23 +0100},
Doi = {10.1103/PhysRevB.93.245131},
File = {/Users/loos/Zotero/storage/QI89EFQI/Smith et al. - 2016 - Exact thermal density functional theory for a mode.pdf},
Issn = {2469-9950, 2469-9969},
Journal = {Phys. Rev. B},
Language = {en},
Month = jun,
Number = {24},
Pages = {245131},
Shorttitle = {Exact Thermal Density Functional Theory for a Model System},
Title = {Exact Thermal Density Functional Theory for a Model System: {{Correlation}} Components and Accuracy of the Zero-Temperature Exchange-Correlation Approximation},
Volume = {93},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.93.245131}}
@article{Sobolewski_2003,
Author = {Sobolewski, Andrzej L. and Domcke, Wolfgang},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/S0301-0104(03)00388-4},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = oct,
Number = {1},
Pages = {73-83},
Title = {Ab Initio Study of the Excited-State Coupled Electron\textendash{}Proton-Transfer Process in the 2-Aminopyridine Dimer},
Volume = {294},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1016/S0301-0104(03)00388-4}}
@article{Sokolov_2016a,
Author = {Sokolov, Alexander Yu. and Chan, Garnet Kin-Lic},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4941606},
Issn = {0021-9606, 1089-7690},
Journal = {The Journal of Chemical Physics},
Language = {en},
Month = feb,
Number = {6},
Pages = {064102},
Title = {A Time-Dependent Formulation of Multi-Reference Perturbation Theory},
Volume = {144},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4941606}}
@article{Sokolova_2000,
Author = {Sokolova, Svetlana and L{\"u}chow, Arne},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/s0009-2614(00)00276-1},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Apr},
Number = {5-6},
Pages = {421--424},
Publisher = {Elsevier BV},
Title = {An ab initio study of TiC with the diffusion quantum Monte Carlo method},
Url = {http://dx.doi.org/10.1016/S0009-2614(00)00276-1},
Volume = {320},
Year = {2000},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/S0009-2614(00)00276-1},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/s0009-2614(00)00276-1}}
@article{Starcke_2006,
Author = {Starcke, Jan Hendrik and Wormit, Michael and Schirmer, Jochen and Dreuw, Andreas},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.chemphys.2006.07.020},
File = {/Users/loos/Zotero/storage/63GHMKVQ/Starcke et al. - 2006 - How much double excitation character do the lowest.pdf},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = oct,
Number = {1-3},
Pages = {39-49},
Title = {How Much Double Excitation Character Do the Lowest Excited States of Linear Polyenes Have?},
Volume = {329},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2006.07.020}}
@article{Stiefel_1996,
Author = {Stiefel, Edward I.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/bk-1996-0653.ch001},
Isbn = {0841216029},
Issn = {1947-5918},
Journal = {Trans. Metal Sulfur Chem.},
Month = {Nov},
Pages = {2--38},
Publisher = {American Chemical Society},
Title = {Transition Metal Sulfur Chemistry: Biological and Industrial Significance and Key Trends},
Url = {http://dx.doi.org/10.1021/bk-1996-0653.ch001},
Year = {1996},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/bk-1996-0653.ch001}}
@article{Strodel_2002,
Author = {Strodel, Paul and Tavan, Paul},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1497678},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {10},
Pages = {4677-4683},
Title = {A Revised {{MRCI}}-Algorithm Coupled to an Effective Valence-Shell {{Hamiltonian}}. {{II}}. {{Application}} to the Valence Excitations of Butadiene},
Volume = {117},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1497678}}
@article{Su_2011,
Author = {Su, Peifeng and Wu, Jifang and Gu, Junjing and Wu, Wei and Shaik, Sason and Hiberty, Philippe C.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ct100577v},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = jan,
Number = {1},
Pages = {121-130},
Shorttitle = {Bonding {{Conundrums}} in the {{C}} {\textsubscript{2}} {{Molecule}}},
Title = {Bonding {{Conundrums}} in the {{C}} {\textsubscript{2}} {{Molecule}}: {{A Valence Bond Study}}},
Volume = {7},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1021/ct100577v}}
@article{Sundstrom_2014,
Author = {Sundstrom, Eric J. and {Head-Gordon}, Martin},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4868120},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {11},
Pages = {114103},
Title = {Non-Orthogonal Configuration Interaction for the Calculation of Multielectron Excited States},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4868120}}
@book{SzaboBook,
Address = {New York},
Author = {A. Szabo and N. S. Ostlund},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Keywords = {qmech},
Publisher = {McGraw-Hill},
Title = {Modern quantum chemistry},
Year = {1989}}
@article{Szalay_1990,
Author = {Szalay, P. G. and Cs\'asz\'ar, A. G. and Fogarasi, G. and Karpfen, A. and Lischka, H.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.459189},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jul,
Number = {2},
Pages = {1246-1256},
Title = {An {\emph{a}} {\emph{b}} {\emph{i}} {\emph{n}} {\emph{i}} {\emph{t}} {\emph{i}} {\emph{o}} Study of the Structure and Vibrational Spectra of Allyl and 1,4-pentadienyl Radicals},
Volume = {93},
Year = {1990},
Bdsk-Url-1 = {https://doi.org/10.1063/1.459189}}
@article{Takahashi_1986,
Author = {Takahashi, M. and Paldus, J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.451241},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {3},
Pages = {1486-1501},
Shorttitle = {Time-dependent Coupled Cluster Approach},
Title = {Time-dependent Coupled Cluster Approach: {{Excitation}} Energy Calculation Using an Orthogonally Spin-adapted Formalism},
Volume = {85},
Year = {1986},
Bdsk-Url-1 = {https://doi.org/10.1063/1.451241}}
@article{Takano_2004,
Author = {Takano, Shuro and Yamamoto, Satoshi and Saito, Shuji},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.jms.2004.01.003},
Issn = {0022-2852},
Journal = {J. Mol. Spec.},
Month = {Apr},
Number = {2},
Pages = {137--144},
Publisher = {Elsevier BV},
Title = {The microwave spectrum of the FeS radical},
Url = {http://dx.doi.org/10.1016/j.jms.2004.01.003},
Volume = {224},
Year = {2004},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.jms.2004.01.003}}
@article{Tapavicza_2008,
Author = {Tapavicza, Enrico and Tavernelli, Ivano and Rothlisberger, Ursula and Filippi, Claudia and Casida, Mark E.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.2978380},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {12},
Pages = {124108},
Title = {Mixed Time-Dependent Density-Functional Theory/Classical Trajectory Surface Hopping Study of Oxirane Photochemistry},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2978380}}
@article{Tarte_1954,
Author = {Tarte, P.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Bull. Soc. Chim. Belg.},
Pages = {525--541},
Title = {Recherches Spectroscopiques sur les Compos\'es Nitros\'es},
Volume = 63,
Year = 1954}
@article{Tawada_2004,
Author = {Tawada, Yoshihiro and Tsuneda, Takao and Yanagisawa, Susumu and Yanai, Takeshi and Hirao, Kimihiko},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1688752},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {8425-8433},
Title = {A Long-Range-Corrected Time-Dependent Density Functional Theory},
Volume = {120},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1688752}}
@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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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}}
@article{Toulouse_2007,
Author = {Toulouse, Julien and Umrigar, C. J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.2437215},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Feb},
Number = {8},
Pages = {084102},
Publisher = {AIP Publishing},
Title = {Optimization of quantum Monte Carlo wave functions by energy minimization},
Url = {http://dx.doi.org/10.1063/1.2437215},
Volume = {126},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2437215}}
@article{Toulouse_2008,
Author = {Toulouse, Julien and Umrigar, C. J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.2908237},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {17},
Pages = {174101},
Title = {Full Optimization of {{Jastrow}}\textendash{{Slater}} Wave Functions with Application to the First-Row Atoms and Homonuclear Diatomic Molecules},
Volume = {128},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2908237}}
@article{Tozer_1998,
Author = {Tozer, David J. and Handy, Nicholas C.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.477711},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {23},
Pages = {10180-10189},
Shorttitle = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues},
Title = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues: {{Application}} to Excitation Energies and Static Polarizabilities},
Volume = {109},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1063/1.477711}}
@article{Tozer_1999,
Author = {Tozer, David J. and Amos, Roger D. and Handy, Nicholas C. and Roos, Bjorn O. and {Serrano-Andres}, Luis},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-12-11 14:08:40 +0100},
Doi = {10.1080/00268979909482888},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = oct,
Number = {7},
Pages = {859-868},
Title = {Does Density Functional Theory Contribute to the Understanding of Excited States of Unsaturated Organic Compounds?},
Volume = {97},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1080/00268979909482888}}
@article{Tozer_2000,
Author = {Tozer, David J. and Handy, Nicholas C.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1039/a910321j},
File = {/Users/loos/Zotero/storage/TFJP3V8Z/Tozer and Handy - 2000 - On the determination of excitation energies using .pdf},
Issn = {14639076, 14639084},
Journal = {Phys. Chem. Chem. Phys.},
Language = {en},
Number = {10},
Pages = {2117-2121},
Title = {On the Determination of Excitation Energies Using Density Functional Theory},
Volume = {2},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1039/a910321j}}
@article{Tozer_2003,
Author = {Tozer, David J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1633756},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {24},
Pages = {12697-12699},
Title = {Relationship between Long-Range Charge-Transfer Excitation Energy Error and Integer Discontinuity in {{Kohn}}\textendash{{Sham}} Theory},
Volume = {119},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1633756}}
@article{Trail_2015,
Author = {J. R. Trail and R. J. Needs},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4907589},
Journal = {J. Chem. Phys.},
Number = {6},
Pages = {064110},
Title = {Correlated electron pseudopotentials for 3d-transition metals},
Url = {https://doi.org/10.1063/1.4907589},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4907589},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4907589}}
@article{Troyer_2005,
Author = {M. Troyer and U.-J. Wiese},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Phys. Rev. Lett.},
Pages = {170201},
Volume = {94},
Year = {2005}}
@article{Tubman_2016,
Author = {Tubman, Norm M. and Lee, Joonho and Takeshita, Tyler Y. and Head-Gordon, Martin and Whaley, K. Birgitta},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4955109},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {4},
Pages = {044112},
Publisher = {AIP Publishing},
Title = {A deterministic alternative to the full configuration interaction quantum Monte Carlo method},
Url = {http://dx.doi.org/10.1063/1.4955109},
Volume = {145},
Year = {2016},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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}}
@inbook{Umrigar_1999,
Author = {C. J. Umrigar},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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{VanderLugt_1969,
Author = {{Van der Lugt}, W. Th. A. M. and Oosterhoff, Luitzen J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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{Varandas_2008,
Author = {Varandas, A. J. C.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3036115},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {23},
Pages = {234103},
Shorttitle = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings},
Title = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings: {{The X $\Sigma$1g}}+, {{B $\Delta$1g}}, and {{B}}${'}$ {{$\Sigma$1g}}+ States of {{C2}}},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3036115}}
@article{Wagner_2003,
Author = {Wagner, Lucas and Mit\'a\v{s}, Lubos},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Wang_2011,
Author = {Wang, Li and Huang, Dao-ling and Zhen, Jun-feng and Zhang, Qun and Chen, Yang},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Watson_2012,
Author = {Watson, Mark A. and Chan, Garnet Kin-Lic},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ct300591z},
Journal = {J. Chem. Theory Comput.},
Number = {11},
Pages = {4013--4018},
Title = {Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment},
Volume = {8},
Year = {2012},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct300591z}}
@article{Watts_1996,
Author = {Watts, John D. and Gwaltney, Steven R. and Bartlett, Rodney J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.471988},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = oct,
Number = {16},
Pages = {6979-6988},
Title = {Coupled-cluster Calculations of the Excitation Energies of Ethylene, Butadiene, and Cyclopentadiene},
Volume = {105},
Year = {1996},
Bdsk-Url-1 = {https://doi.org/10.1063/1.471988}}
@article{Weber_1999,
Author = {Weber, Peter and Reimers, Jeffrey R.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/jp991403s},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = dec,
Number = {48},
Pages = {9821-9829},
Title = {Ab {{Initio}} and {{Density Functional Calculations}} of the {{Energies}} of the {{Singlet}} and {{Triplet Valence Excited States}} of {{Pyrazine}}},
Volume = {103},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1021/jp991403s}}
@article{Whitten_1969,
Author = {Whitten, J. L. and Hackmeyer, Melvyn},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1671985},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Dec},
Number = {12},
Pages = {5584--5596},
Publisher = {AIP Publishing},
Title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde},
Url = {http://dx.doi.org/10.1063/1.1671985},
Volume = {51},
Year = {1969},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1671985}}
@article{Wiberg_1998,
Author = {Wiberg, K. B. and Stratmann, R. E. and Frisch, M. J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Chem. Phys. Lett.},
Pages = {60--64},
Title = {A Time-Dependent Density Functional Theory Study of the Electronically Excited States of Formaldehyde, Acetaldehyde and Acetone},
Volume = 297,
Year = 1998}
@article{Wiberg_2002,
Author = {Wiberg, K. B. and de Oliveria, A. E. and Trucks, G.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Phys. Chem. A},
Pages = {4192--4199},
Title = {A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets},
Volume = {106},
Year = 2002}
@article{Williams_1975,
Author = {Williams, G.R.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/0009-2614(75)80039-X},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = feb,
Number = {3},
Pages = {495-497},
Title = {A Theoretical Study of the Excited States of the Nitroxyl Radical ({{HNO}}) via the Equations of Motion Method},
Volume = {30},
Year = {1975},
Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(75)80039-X}}
@article{Williamson_2002,
Author = {Williamson, Andrew J. and Grossman, Jeffrey C. and Hood, Randolph Q. and Puzder, Aaron and Galli, Giulia},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/PhysRevLett.89.196803},
File = {/Users/loos/Zotero/storage/7PV4DECC/Williamson et al. - 2002 - Quantum Monte Carlo Calculations of Nanostructure .pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = oct,
Number = {19},
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}}},
Volume = {89},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}}
@article{Williamson_2002a,
Author = {Williamson, Andrew J. and Grossman, Jeffrey C. and Hood, Randolph Q. and Puzder, Aaron and Galli, Giulia},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/PhysRevLett.89.196803},
File = {/Users/loos/Zotero/storage/XMBEEF79/Williamson et al. - 2002 - Quantum Monte Carlo Calculations of Nanostructure .pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = oct,
Number = {19},
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}}},
Volume = {89},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}}
@article{Witek_2003,
Author = {Witek, Henryk A. and Nakano, Haruyuki and Hirao, Kimihiko},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/jcc.10311},
Issn = {0192-8651, 1096-987X},
Journal = {J. Comput. Chem.},
Language = {en},
Month = sep,
Number = {12},
Pages = {1390-1400},
Title = {Multireference Perturbation Theory with Optimized Partitioning. {{II}}. {{Applications}} to Molecular Systems},
Volume = {24},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1002/jcc.10311}}
@article{Woodcock_2002,
Author = {Woodcock, H. Lee and Schaefer, Henry F. and Schreiner, Peter R.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/jp0212895},
File = {/Users/loos/Zotero/storage/T47SGG9V/Woodcock et al. - 2002 - Problematic Energy Differences between Cumulenes a.pdf},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = dec,
Number = {49},
Pages = {11923-11931},
Shorttitle = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes},
Title = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes: {{Does This Point}} to a {{Systematic Improvement}} of {{Density Functional Theory}}?},
Volume = {106},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1021/jp0212895}}
@article{Wouters_2014,
Author = {Wouters, Sebastian and Poelmans, Ward and Ayers, Paul W. and Van Neck, Dimitri},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.cpc.2014.01.019},
Issn = {00104655},
Journal = {Computer Physics Communications},
Language = {en},
Month = jun,
Number = {6},
Pages = {1501-1514},
Shorttitle = {{{CheMPS2}}},
Title = {{{CheMPS2}}: {{A}} Free Open-Source Spin-Adapted Implementation of the Density Matrix Renormalization Group for Ab Initio Quantum Chemistry},
Volume = {185},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cpc.2014.01.019}}
@article{Wu_2007,
Author = {Wu, Z. J. and Wang, M. Y. and Su, Z. M.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/jcc.20603},
Issn = {1096-987X},
Journal = {J. Comput. Chem.},
Month = {Feb},
Number = {3},
Pages = {703--714},
Publisher = {Wiley-Blackwell},
Title = {Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te)},
Url = {http://dx.doi.org/10.1002/jcc.20603},
Volume = {28},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20603}}
@article{Xiao_2016,
Author = {Xiao, Suo and Li, Xiaopeng and Sun, Weiwei and Guan, Baoqin and Wang, Yong},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.cej.2016.05.068},
Issn = {1385-8947},
Journal = {Chem. Eng. J.},
Month = {Dec},
Pages = {251--259},
Publisher = {Elsevier BV},
Title = {General and facile synthesis of metal sulfide nanostructures: In situ microwave synthesis and application as binder-free cathode for Li-ion batteries},
Url = {http://dx.doi.org/10.1016/j.cej.2016.05.068},
Volume = {306},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cej.2016.05.068}}
@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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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{Yanai_2004,
Author = {Yanai, Takeshi and Tew, David P and Handy, Nicholas C},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.cplett.2004.06.011},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = jul,
Number = {1-3},
Pages = {51-57},
Title = {A New Hybrid Exchange\textendash{}Correlation Functional Using the {{Coulomb}}-Attenuating Method ({{CAM}}-{{B3LYP}})},
Volume = {393},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2004.06.011}}
@article{Yang_2013a,
Author = {Yang, Weitao and {Mori-S\'anchez}, Paula and Cohen, Aron J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-12-11 14:04:22 +0100},
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},
Pages = {042501},
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 = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-12-11 14:03:56 +0100},
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},
Pages = {033003},
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{Zhang_1996,
Author = {Zhang, Nan and Hayase, Takasuke and Kawamata, Hiroshi and Nakao, Kojiro and Nakajima, Atsushi and Kaya, Koji},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.471048},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Mar},
Number = {10},
Pages = {3413--3419},
Publisher = {AIP Publishing},
Title = {Photoelectron spectroscopy of iron--sulfur cluster anions},
Url = {http://dx.doi.org/10.1063/1.471048},
Volume = {104},
Year = {1996},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.471048}}
@article{Zhao_2016,
Author = {Zhao, Luning and Neuscamman, Eric},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/acs.jctc.6b00480},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = aug,
Number = {8},
Pages = {3719-3726},
Title = {Equation of {{Motion Theory}} for {{Excited States}} in {{Variational Monte Carlo}} and the {{Jastrow Antisymmetric Geminal Power}} in {{Hilbert Space}}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00480}}
@article{Zhou_2017,
Author = {Zhou, Xiaojun and Wang, Fan},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/jcc.24750},
Issn = {1096-987X},
Journal = {J. Comput. Chem.},
Keywords = {FN-DMC ⋅ barrier heights ⋅ H-transfer reactions ⋅ CCSD(T) ⋅ density functional theory},
Number = {11},
Pages = {798--806},
Title = {Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method},
Url = {http://dx.doi.org/10.1002/jcc.24750},
Volume = {38},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24750}}
@article{Zimmerman_2009,
Author = {Zimmerman, Paul M. and Toulouse, Julien and Zhang, Zhiyong and Musgrave, Charles B. and Umrigar, C. J.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3220671},
File = {/Users/loos/Zotero/storage/RAGHIL93/Zimmerman et al. - 2009 - Excited states of methylene from quantum Monte Car.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {12},
Pages = {124103},
Title = {Excited States of Methylene from Quantum {{Monte Carlo}}},
Volume = {131},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3220671}}
@article{Zimmerman_2011,
Author = {Zimmerman, Paul M. and Bell, Franziska and Casanova, David and {Head-Gordon}, Martin},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ja208431r},
Issn = {0002-7863, 1520-5126},
Journal = {J. Am. Chem. Soc.},
Language = {en},
Month = dec,
Number = {49},
Pages = {19944-19952},
Shorttitle = {Mechanism for {{Singlet Fission}} in {{Pentacene}} and {{Tetracene}}},
Title = {Mechanism for {{Singlet Fission}} in {{Pentacene}} and {{Tetracene}}: {{From Single Exciton}} to {{Two Triplets}}},
Volume = {133},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1021/ja208431r}}
@article{Zimmerman_2013,
Author = {Zimmerman, Paul M. and Musgrave, Charles B. and {Head-Gordon}, Martin},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ar3001734},
Issn = {0001-4842, 1520-4898},
Journal = {Acc. Chem. Res.},
Language = {en},
Month = jun,
Number = {6},
Pages = {1339-1347},
Title = {A {{Correlated Electron View}} of {{Singlet Fission}}},
Volume = {46},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1021/ar3001734}}
@article{Zimmerman_2017,
Author = {Zimmerman, Paul M.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4977727},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Mar},
Number = {10},
Pages = {104102},
Publisher = {AIP Publishing},
Title = {Incremental full configuration interaction},
Url = {http://dx.doi.org/10.1063/1.4977727},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4977727}}
@article{Zulfikri_2016,
Author = {Zulfikri, Habiburrahman and Amovilli, Claudio and Filippi, Claudia},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/acs.jctc.5b01077},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = mar,
Number = {3},
Pages = {1157-1168},
Title = {Multiple-{{Resonance Local Wave Functions}} for {{Accurate Excited States}} in {{Quantum Monte Carlo}}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b01077}}
@article{Hohenberg_1964,
Annote = {Hohenberg-Kohn theorem},
Author = {P. Hohenberg and W. Kohn},
Date-Added = {2018-10-24 22:32:22 +0200},
Date-Modified = {2018-12-11 14:09:26 +0100},
Doi = {10.1103/PhysRev.136.B864},
Journal = {Phys. Rev.},
Pages = {B864--B871},
Title = {Inhomogeneous electron gas},
Volume = {136},
Year = {1964},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.136.B864}}
@article{Kohn_1965,
Author = {W. Kohn and L. J. Sham},
Date-Added = {2018-10-24 22:32:22 +0200},
Date-Modified = {2018-12-11 14:09:45 +0100},
Doi = {10.1103/PhysRev.140.A1133},
Journal = {Phys. Rev.},
Pages = {A1133--A1138},
Title = {Self-consistent equations including exchange and correlation effects},
Volume = {140},
Year = {1965},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.140.A1133}}
@article{Ceperley_1980,
Author = {D. M. Ceperley and B. J. Alder},
Date-Added = {2018-10-24 22:31:35 +0200},
Date-Modified = {2018-10-24 22:31:41 +0200},
Journal = {Phys. Rev. Lett.},
Keywords = {dft, qmech; jellium},
Pages = {566--569},
Title = {Ground State of the Electron Gas by a Stochastic Method},
Volume = {45},
Year = {1980}}
@article{Cohen_2012,
Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
Doi = {10.1021/cr200107z},
File = {/Users/loos/Zotero/storage/TKMU8F5B/Cohen et al. - 2012 - Challenges for Density Functional Theory.pdf},
Issn = {0009-2665, 1520-6890},
Journal = {Chem. Rev.},
Language = {en},
Month = jan,
Number = {1},
Pages = {289-320},
Title = {Challenges for {{Density Functional Theory}}},
Volume = {112},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1021/cr200107z}}
@article{Cohen_2008,
Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
Doi = {10.1103/PhysRevB.77.115123},
File = {/Users/loos/Zotero/storage/QYTAN7UQ/Cohen et al. - 2008 - Fractional charge perspective on the band gap in d.pdf},
Issn = {1098-0121, 1550-235X},
Journal = {Phys. Rev. B},
Language = {en},
Month = mar,
Number = {11},
Title = {Fractional Charge Perspective on the Band Gap in Density-Functional Theory},
Volume = {77},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.77.115123}}
@article{Mori-Sanchez_2008,
Author = {{Mori-S\'anchez}, Paula and Cohen, Aron J. and Yang, Weitao},
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{Cohen_2008a,
Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
Doi = {10.1063/1.2987202},
File = {/Users/loos/Zotero/storage/GG72PJT7/Cohen et al. - 2008 - Fractional spins and static correlation error in d.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {12},
Pages = {121104},
Title = {Fractional Spins and Static Correlation Error in Density Functional Theory},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2987202}}
@article{Gross_1988b,
Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
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{Oliveira_1988a,
Author = {Oliveira, L. N. and Gross, E. K. U. and Kohn, W.},
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},
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{Gross_1988c,
Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
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{Mirtschink_2013,
Author = {Mirtschink, Andr\'e and Seidl, Michael and {Gori-Giorgi}, Paola},
Doi = {10.1103/PhysRevLett.111.126402},
File = {/Users/loos/Zotero/storage/MWU5VCE9/Mirtschink et al. - 2013 - Derivative Discontinuity in the Strong-Interaction.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = sep,
Number = {12},
Title = {Derivative {{Discontinuity}} in the {{Strong}}-{{Interaction Limit}} of {{Density}}-{{Functional Theory}}},
Volume = {111},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.111.126402}}
@article{Levy_1995,
Author = {Levy, Mel},
Doi = {10.1103/PhysRevA.52.R4313},
File = {/Users/loos/Zotero/storage/W7CIW7AW/Levy - 1995 - Excitation energies from density-functional orbita.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = dec,
Number = {6},
Pages = {R4313-R4315},
Title = {Excitation Energies from Density-Functional Orbital Energies},
Volume = {52},
Year = {1995},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.52.R4313}}
@article{Theophilou_1979a,
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},
Doi = {10.1088/0022-3719/12/24/013},
File = {/Users/loos/Zotero/storage/E5Y224GW/Theophilou - 1979 - The energy density functional formalism for excite.pdf},
Issn = {0022-3719},
Journal = {J. Phys. C Solid State Phys.},
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}}
@article{Valone_1980,
Author = {Valone, Steven M.},
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}}
@incollection{Filatov_2015d,
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}}},
Doi = {10.1007/128_2015_630},
Editor = {Ferr\'e, Nicolas and Filatov, Michael and {Huix-Rotllant}, Miquel},
File = {/Users/loos/Zotero/storage/7MGLS9WA/Filatov - 2015 - Ensemble DFT Approach to Excited States of Strongl.pdf},
Isbn = {978-3-319-22080-2 978-3-319-22081-9},
Language = {en},
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_2015e,
Author = {Filatov, Michael},
Doi = {10.1002/wcms.1209},
File = {/Users/loos/Zotero/storage/BEWPPY67/Filatov - 2015 - Spin-restricted ensemble-referenced Kohn-Sham meth.pdf},
Issn = {17590876},
Journal = {Wiley Interdiscip. Rev. 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{Kazaryan_2008a,
Author = {Kazaryan, Andranik and Heuver, Jeroen and Filatov, Michael},
Doi = {10.1021/jp8033837},
File = {/Users/loos/Zotero/storage/QWBJKBS3/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{Filatov_1999,
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.},
Author = {Filatov, Michael and Shaik, Sason},
Doi = {10.1016/S0009-2614(99)00336-X},
File = {/Users/loos/Zotero/storage/URSNLFXD/Filatov and Shaik - 1999 - A spin-restricted ensemble-referenced Kohn--Sham me.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = may,
Number = {5-6},
Pages = {429-437},
Title = {A Spin-Restricted Ensemble-Referenced {{Kohn}}\textendash{{Sham}} Method and Its Application to Diradicaloid Situations},
Volume = {304},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(99)00336-X}}
@article{Steinmann_2013,
Author = {Steinmann, Stephan N. and Yang, Weitao},
Doi = {10.1063/1.4817849},
File = {/Users/loos/Zotero/storage/TTITC4WH/Steinmann and Yang - 2013 - Wave function methods for fractional electrons.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {7},
Pages = {074107},
Title = {Wave Function Methods for Fractional Electrons},
Volume = {139},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4817849}}
@article{Mori-Sanchez_2009,
Author = {{Mori-S\'anchez}, Paula and Cohen, Aron J. and Yang, Weitao},
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{Cohen_2009,
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},
Doi = {10.1021/ct8005419},
File = {/Users/loos/Zotero/storage/KE5WMCA8/Cohen et al. - 2009 - Second-Order Perturbation Theory with Fractional C.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = apr,
Number = {4},
Pages = {786-792},
Title = {Second-{{Order Perturbation Theory}} with {{Fractional Charges}} and {{Fractional Spins}}},
Volume = {5},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1021/ct8005419}}
@article{Mori-Sanchez_2012,
Author = {{Mori-S\'anchez}, Paula and Cohen, Aron J. and Yang, Weitao},
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.},
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{Cohen_2007,
Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
Doi = {10.1063/1.2741248},
File = {/Users/loos/Zotero/storage/LV8BEL9G/Cohen et al. - 2007 - Development of exchange-correlation functionals wi.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {19},
Pages = {191109},
Title = {Development of Exchange-Correlation Functionals with Minimal Many-Electron Self-Interaction Error},
Volume = {126},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2741248}}
@article{Franck_2014,
Author = {Franck, Odile and Fromager, Emmanuel},
Date-Modified = {2018-12-09 14:18:03 +0100},
Doi = {10.1080/00268976.2013.858191},
File = {/Users/loos/Zotero/storage/MH52WCNZ/Franck and Fromager - 2014 - Generalised adiabatic connection in ensemble densi.pdf},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = jun,
Number = {12},
Pages = {1684-1701},
Shorttitle = {Generalised Adiabatic Connection in Ensemble Density-Functional Theory for Excited States},
Title = {Generalised Adiabatic Connection in Ensemble Density-Functional Theory for Excited States: Example of the {{H}} {\textsubscript{2}} Molecule},
Volume = {112},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2013.858191}}
@article{Gidopoulos_2002,
Author = {Gidopoulos, N. I. and Papaconstantinou, P. G. and Gross, E. K. U.},
Date-Modified = {2020-02-15 20:57:42 +0100},
Doi = {10.1103/PhysRevLett.88.033003},
File = {/Users/loos/Zotero/storage/RRB3BXVQ/Gidopoulos et al. - 2002 - Spurious Interactions, and Their Correction, in th.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
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}}
@article{Pribram-Jones_2014,
Author = {{Pribram-Jones}, Aurora and Yang, Zeng-hui and Trail, John R. and Burke, Kieron and Needs, Richard J. and Ullrich, Carsten A.},
Doi = {10.1063/1.4872255},
File = {/Users/loos/Zotero/storage/D8SVJKXC/Pribram-Jones et al. - 2014 - Excitations and benchmark ensemble density functio.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {18A541},
Title = {Excitations and Benchmark Ensemble Density Functional Theory for Two Electrons},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4872255}}
@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},
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}}
@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},
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{Levy_1999,
Author = {Levy, Mel and Nagy, \'Agnes},
Doi = {10.1103/PhysRevLett.83.4361},
File = {/Users/loos/Zotero/storage/TAQZN9B5/Levy and Nagy - 1999 - Variational Density-Functional Theory for an Indiv.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = nov,
Number = {21},
Pages = {4361-4364},
Title = {Variational {{Density}}-{{Functional Theory}} for an {{Individual Excited State}}},
Volume = {83},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.83.4361}}
@article{Perdew_1985,
Author = {Perdew, John P. and Levy, Mel},
Doi = {10.1103/PhysRevB.31.6264},
File = {/Users/loos/Zotero/storage/4MC7Q9WE/Perdew and Levy - 1985 - Extrema of the density functional for the energy .pdf},
Issn = {0163-1829},
Journal = {Phys. Rev. B},
Language = {en},
Month = may,
Number = {10},
Pages = {6264-6272},
Shorttitle = {Extrema of the Density Functional for the Energy},
Title = {Extrema of the Density Functional for the Energy: {{Excited}} States from the Ground-State Theory},
Volume = {31},
Year = {1985},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.31.6264}}
@article{Borgoo_2015,
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.},
Address = {Athens, Greece},
Author = {Borgoo, Alex and Teale, Andy M. and Helgaker, Trygve},
Date-Modified = {2018-12-11 14:07:51 +0100},
Doi = {10.1063/1.4938857},
File = {/Users/loos/Zotero/storage/HRM8DPU6/Borgoo et al. - 2015 - Excitation energies from ensemble DFT.pdf},
Journal = {AIP Conf. Proc.},
Language = {en},
Pages = {090049},
Title = {Excitation Energies from Ensemble {{DFT}}},
Volume = {1702},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4938857}}
@article{Levy_2014,
Author = {Levy, Mel and Zahariev, Federico},
Doi = {10.1103/PhysRevLett.113.113002},
File = {/Users/loos/Zotero/storage/4C87D4GM/Levy and Zahariev - 2014 - Ground-State Energy as a Simple Sum of Orbital Ene.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = sep,
Number = {11},
Shorttitle = {Ground-{{State Energy}} as a {{Simple Sum}} of {{Orbital Energies}} in {{Kohn}}-{{Sham Theory}}},
Title = {Ground-{{State Energy}} as a {{Simple Sum}} of {{Orbital Energies}} in {{Kohn}}-{{Sham Theory}}: {{A Shift}} in {{Perspective}} through a {{Shift}} in {{Potential}}},
Volume = {113},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.113.113002}}
@article{Kohn_1986,
Author = {Kohn, Walter},
Doi = {10.1103/PhysRevA.34.737},
File = {/Users/loos/Zotero/storage/5LC78TCX/Kohn - 1986 - Density-functional theory for excited states in a .pdf},
Issn = {0556-2791},
Journal = {Phys. Rev. A},
Language = {en},
Month = aug,
Number = {2},
Pages = {737-741},
Title = {Density-Functional Theory for Excited States in a Quasi-Local-Density Approximation},
Volume = {34},
Year = {1986},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.34.737}}
@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-Modified = {2018-12-11 14:00:17 +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_1998,
Author = {Nagy, \'A},
Date-Modified = {2018-12-11 14:00:30 +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{Kraisler_2013,
Author = {Kraisler, Eli and Kronik, Leeor},
Date-Modified = {2018-12-11 14:05:18 +0100},
Doi = {10.1103/PhysRevLett.110.126403},
File = {/Users/loos/Zotero/storage/ELUWJQ66/Kraisler and Kronik - 2013 - Piecewise Linearity of Approximate Density Functio.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = mar,
Number = {12},
Pages = {126403},
Shorttitle = {Piecewise {{Linearity}} of {{Approximate Density Functionals Revisited}}},
Title = {Piecewise {{Linearity}} of {{Approximate Density Functionals Revisited}}: {{Implications}} for {{Frontier Orbital Energies}}},
Volume = {110},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.110.126403}}
@article{Filatov_2015f,
Author = {Filatov, Michael and {Huix-Rotllant}, Miquel and Burghardt, Irene},
Doi = {10.1063/1.4919773},
File = {/Users/loos/Zotero/storage/HEEF3N7Y/Filatov et al. - 2015 - Ensemble density functional theory method correctl.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {184104},
Title = {Ensemble Density Functional Theory Method Correctly Describes Bond Dissociation, Excited State Electron Transfer, and Double Excitations},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4919773}}
@article{Kraisler_2014,
Author = {Kraisler, Eli and Kronik, Leeor},
Doi = {10.1063/1.4871462},
File = {/Users/loos/Zotero/storage/SLYF4MBS/Kraisler and Kronik - 2014 - Fundamental gaps with approximate density function.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {18A540},
Shorttitle = {Fundamental Gaps with Approximate Density Functionals},
Title = {Fundamental Gaps with Approximate Density Functionals: {{The}} Derivative Discontinuity Revealed from Ensemble Considerations},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4871462}}
@article{Gorling_2015,
Author = {G\"orling, Andreas},
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{Pittalis_2006b,
Author = {Pittalis, S. and Kurth, S. and Gross, E. K. U.},
Doi = {10.1063/1.2338038},
File = {/Users/loos/Zotero/storage/GFM8R2WS/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{Nagy_2005,
Author = {Nagy, \'A. and Liu, S. and Bartolloti, L.},
Date-Modified = {2018-12-11 13:59:45 +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{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$(r${'}$)]. For a chosen external potential, v(r), the functional and its derivatives are used in minimizations over densities to give the exact energy, Ev, without needing to solve the Schr\"odinger equation.},
Author = {{Mori-S\'anchez}, Paula and Cohen, Aron J.},
Doi = {10.1021/acs.jpclett.8b02332},
File = {/Users/loos/Zotero/storage/YCB2R94I/Mori-S{\'a}nchez and Cohen - 2018 - Exact Density Functional Obtained via the Levy Con.pdf},
Issn = {1948-7185},
Journal = {J. Phys. Chem. Lett.},
Language = {en},
Month = sep,
Number = {17},
Pages = {4910-4914},
Title = {Exact {{Density Functional Obtained}} via the {{Levy Constrained Search}}},
Volume = {9},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b02332}}
@article{Cohen_2016,
Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula},
Doi = {10.1103/PhysRevA.93.042511},
File = {/Users/loos/Zotero/storage/T3UVHSB9/Cohen and Mori-S{\'a}nchez - 2016 - Landscape of an exact energy functional.pdf},
Issn = {2469-9926, 2469-9934},
Journal = {Phys. Rev. A},
Language = {en},
Month = apr,
Number = {4},
Title = {Landscape of an Exact Energy Functional},
Volume = {93},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.93.042511}}
@article{Grossi_2017,
Abstract = {Exact pieces of information on the adiabatic connection integrand, W$\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},
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{Requist_2008,
Author = {Requist, Ryan and Pankratov, Oleg},
Doi = {10.1103/PhysRevB.77.235121},
File = {/Users/loos/Zotero/storage/V99YCARD/Requist and Pankratov - 2008 - Generalized Kohn-Sham system in one-matrix functio.pdf},
Issn = {1098-0121, 1550-235X},
Journal = {Phys. Rev. B},
Language = {en},
Month = jun,
Number = {23},
Title = {Generalized {{Kohn}}-{{Sham}} System in One-Matrix Functional Theory},
Volume = {77},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.77.235121}}
@article{Requist_2010,
Author = {Requist, Ryan and Pankratov, Oleg},
Doi = {10.1103/PhysRevA.81.042519},
File = {/Users/loos/Zotero/storage/9AXX6QF4/Requist and Pankratov - 2010 - Adiabatic approximation in time-dependent reduced-.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = apr,
Number = {4},
Title = {Adiabatic Approximation in Time-Dependent Reduced-Density-Matrix Functional Theory},
Volume = {81},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.81.042519}}
@article{Schonhammer_1995,
Author = {Sch\"onhammer, K. and Gunnarsson, O. and Noack, R. M.},
Doi = {10.1103/PhysRevB.52.2504},
File = {/Users/loos/Zotero/storage/68DMD75P/Sch{\"o}nhammer et al. - 1995 - Density-functional theory on a lattice Comparison.pdf},
Issn = {0163-1829, 1095-3795},
Journal = {Phys. Rev. B},
Language = {en},
Month = jul,
Number = {4},
Pages = {2504-2510},
Shorttitle = {Density-Functional Theory on a Lattice},
Title = {Density-Functional Theory on a Lattice: {{Comparison}} with Exact Numerical Results for a Model with Strongly Correlated Electrons},
Volume = {52},
Year = {1995},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.52.2504}}
@article{Schonhammer_1988,
Author = {Schonhammer, K. and Gunnarsson, O.},
Doi = {10.1103/PhysRevB.37.3128},
File = {/Users/loos/Zotero/storage/MW5GAI97/Schonhammer and Gunnarsson - 1988 - Difference between the quasiparticle and the Kohn-.pdf},
Issn = {0163-1829},
Journal = {Phys. Rev. B},
Language = {en},
Month = feb,
Number = {6},
Pages = {3128-3129},
Title = {Difference between the Quasiparticle and the {{Kohn}}-{{Sham}}-{{Fermi}} Surfaces},
Volume = {37},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.37.3128}}
@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},
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{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},
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{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},
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},
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_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},
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{Lani_2016,
Author = {Lani, Giovanna and Di Marino, Simone and Gerolin, Augusto and {van Leeuwen}, Robert and {Gori-Giorgi}, Paola},
Doi = {10.1039/C6CP00339G},
File = {/Users/loos/Zotero/storage/J8LH8GAY/Lani et al. - 2016 - The adiabatic strictly-correlated-electrons functi.pdf},
Issn = {1463-9076, 1463-9084},
Journal = {Phys. Chem. Chem. Phys.},
Language = {en},
Number = {31},
Pages = {21092-21101},
Shorttitle = {The Adiabatic Strictly-Correlated-Electrons Functional},
Title = {The Adiabatic Strictly-Correlated-Electrons Functional: Kernel and Exact Properties},
Volume = {18},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1039/C6CP00339G}}
@article{Malet_2012,
Author = {Malet, Francesc and {Gori-Giorgi}, Paola},
Doi = {10.1103/PhysRevLett.109.246402},
File = {/Users/loos/Zotero/storage/8XH47Q89/Malet and Gori-Giorgi - 2012 - Strong Correlation in Kohn-Sham Density Functional.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = dec,
Number = {24},
Title = {Strong {{Correlation}} in {{Kohn}}-{{Sham Density Functional Theory}}},
Volume = {109},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.109.246402}}
@article{Seidl_2010,
Author = {Seidl, Michael and {Gori-Giorgi}, Paola},
Doi = {10.1103/PhysRevA.81.012508},
File = {/Users/loos/Zotero/storage/D2GW9MHB/Seidl and Gori-Giorgi - 2010 - Adiabatic connection at negative coupling strength.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = jan,
Number = {1},
Title = {Adiabatic Connection at Negative Coupling Strengths},
Volume = {81},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.81.012508}}
@article{Gori-Giorgi_2009,
Author = {{Gori-Giorgi}, Paola and Seidl, Michael and Vignale, G.},
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{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.},
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}}
@article{Perarnau-Llobet_2015,
Author = {{Perarnau-Llobet}, Mart\'i and Hovhannisyan, Karen V. and Huber, Marcus and Skrzypczyk, Paul and Brunner, Nicolas and Ac\'in, Antonio},
Doi = {10.1103/PhysRevX.5.041011},
File = {/Users/loos/Zotero/storage/QBAJ3LUY/Perarnau-Llobet et al. - 2015 - Extractable Work from Correlations.pdf},
Issn = {2160-3308},
Journal = {Phys. Rev. X},
Language = {en},
Month = oct,
Number = {4},
Title = {Extractable {{Work}} from {{Correlations}}},
Volume = {5},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevX.5.041011}}
@article{Theophilou_2018,
Author = {Theophilou, Andreas K.},
Doi = {10.1063/1.5038262},
File = {/Users/loos/Zotero/storage/3IRI7ZW8/Theophilou - 2018 - A novel density functional theory for atoms, molec.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {7},
Pages = {074104},
Title = {A Novel Density Functional Theory for Atoms, Molecules, and Solids},
Volume = {149},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5038262}}
@article{Shea_2018,
Author = {Shea, Jacqueline A. R. and Neuscamman, Eric},
Doi = {10.1063/1.5045056},
File = {/Users/loos/Zotero/storage/7H7W9SRJ/Shea and Neuscamman - 2018 - Communication A mean field platform for excited s.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {8},
Pages = {081101},
Shorttitle = {Communication},
Title = {Communication: {{A}} Mean Field Platform for Excited State Quantum Chemistry},
Volume = {149},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5045056}}
@article{Bredas_2014,
Author = {Bredas, Jean-Luc},
Doi = {10.1039/C3MH00098B},
File = {/Users/loos/Zotero/storage/QZ92N6TD/Bredas - 2014 - Mind the gap!.pdf},
Issn = {2051-6347, 2051-6355},
Journal = {Mater Horiz},
Language = {en},
Number = {1},
Pages = {17-19},
Title = {Mind the Gap!},
Volume = {1},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1039/C3MH00098B}}
@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},
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{Vignale_2008,
title = {Real-time resolution of the causality paradox of time-dependent density-functional theory},
author = {Vignale, Giovanni},
journal = {Phys. Rev. A},
volume = {77},
issue = {6},
pages = {062511},
numpages = {9},
year = {2008},
month = {Jun},
publisher = {American Physical Society},
doi = {10.1103/PhysRevA.77.062511},
url = {https://link.aps.org/doi/10.1103/PhysRevA.77.062511}
}
@article{Sagredo_2018,
Author = {Sagredo, Francisca and Burke, Kieron},
Date-Modified = {2018-10-24 22:49:56 +0200},
Doi = {10.1063/1.5043411},
File = {/Users/loos/Zotero/storage/DBPV69BW/Sagredo and Burke - 2018 - Accurate double excitations from ensemble density .pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = oct,
Number = {13},
Pages = {134103},
Title = {Accurate Double Excitations from Ensemble Density Functional Calculations},
Volume = {149},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5043411}}
Reference in New Issue View Git Blame Copy Permalink