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%% http://bibdesk.sourceforge.net/

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@article{Boblest_2014,
	Author = {S. Boblest and C. Schimeczek and G. Wunner},
	Date-Added = {2019-09-09 09:42:01 +0200},
	Date-Modified = {2019-09-09 09:43:17 +0200},
	Journal = {Phys. Rev. A},
	Pages = {012505},
	Volume = {89},
	Year = {2014}}

@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 = {2019-09-09 09:43:56 +0200},
	Journal = {J. Chem. Phys.},
	Pages = {074110},
	Volume = {143},
	Year = {2015}}

@article{Tellgren_2008,
	Author = {E. I. Tellgren and A. Soncini and T. Helgaker},
	Date-Added = {2019-09-09 09:41:39 +0200},
	Date-Modified = {2019-09-09 09:44:14 +0200},
	Journal = {J. Chem. Phys.},
	Pages = {154114},
	Volume = {129},
	Year = {2008}}

@article{Tellgren_2009,
	Author = {E. I. Tellgren and T. Helgaker and A. Soncini},
	Date-Added = {2019-09-09 09:41:39 +0200},
	Date-Modified = {2019-09-09 09:44:18 +0200},
	Journal = {Phys. Chem. Chem. Phys..},
	Pages = {5489},
	Volume = {11},
	Year = {2009}}

@article{Schmelcher_1997,
	Author = {P. Schmelcher and L. S. Cederbaum},
	Date-Added = {2019-09-09 09:41:33 +0200},
	Date-Modified = {2019-09-09 09:45:27 +0200},
	Journal = {Int. J. Quantum Chem.},
	Pages = {501},
	Volume = {64},
	Year = {1997}}

@article{Schmelcher_1990,
	Author = {P. Schmelcher and L. S. Cederbaum},
	Date-Added = {2019-09-09 09:41:22 +0200},
	Date-Modified = {2019-09-09 09:45:20 +0200},
	Journal = {Phys. Rev. A},
	Pages = {4936},
	Volume = {41},
	Year = {1990}}

@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 = {2019-09-09 09:44:10 +0200},
	Journal = {Science},
	Pages = {327},
	Volume = {337},
	Year = {2012}}

@article{Schmelcher_2012,
	Author = {P. Schmelcher},
	Date-Added = {2019-09-09 09:41:08 +0200},
	Date-Modified = {2019-09-09 09:45:15 +0200},
	Journal = {Science},
	Pages = {302},
	Volume = {337},
	Year = {2012}}

@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 = {2019-09-05 12:13:34 +0200},
	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_2018b,
	Author = {K. Deur and E. Fromager},
	Date-Added = {2018-12-08 18:03:14 +0100},
	Date-Modified = {2018-12-09 14:19:11 +0100},
	Journal = {arXiv},
	Title = {Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation},
	Volume = {1812.02461},
	Year = {2018}}

@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, \~Alise 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},
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@article{Loos_2017,
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	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,
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	Date-Added = {2018-10-24 22:38:52 +0200},
	Date-Modified = {2018-10-24 22:38:52 +0200},
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	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}}

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	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}}

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	Pages = {110201},
	Title = {Unexpected Symmetry in the Nodal Structure of the He Atom},
	Volume = {95},
	Year = {2005}}

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	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}}

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	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}}

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	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,
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	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}}

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	Author = {E. Buend{\'\i}a and F.J. G{\'a}lvez and A. Sarsa},
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	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}}

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	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},
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	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_2018a,
	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 = {2018-12-11 14:07:04 +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},
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@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},
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	Date-Added = {2018-10-24 22:38:52 +0200},
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	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}}

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	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,
	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},
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	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.},
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	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.},
	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},
	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{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}}
