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%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2019-03-19 14:43:45 +0100
%% Saved with string encoding Unicode (UTF-8)
@book{VignaleBook,
Address = {Cambridge},
Author = {G. F. Giuliani and G. Vignale},
Date-Added = {2019-03-19 14:41:35 +0100},
Date-Modified = {2019-03-19 14:41:35 +0100},
Keywords = {jellium},
Publisher = {Cambridge University Press},
Title = {Quantum theory of the electron liquid},
Year = {2005}}
@article{Dasarathy_2013,
Author = {A. Dasarathy and J. P. Isaacson and K. Jones-Smith and J. Tabachnik and H. Mathur},
Date-Added = {2019-02-20 09:32:00 +0100},
Date-Modified = {2019-02-20 09:43:35 +0100},
Journal = {Phys. Rev. A},
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Title = {Particle in a box in PT -symmetric quantum mechanics and an electromagnetic analog},
Volume = {87},
Year = {2013}}
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Date-Added = {2019-02-20 09:30:59 +0100},
Date-Modified = {2019-02-20 09:31:49 +0100},
Journal = {Int. J. Theor. Phys.},
Pages = {2187--2195},
Title = {Vector Models in {{\cal PT}} Quantum Mechanics},
Volume = {52},
Year = {2013}}
@article{Jones-Smith_2014,
Author = {K. Jones-Smith and H. Mathur},
Date-Added = {2019-02-20 09:29:53 +0100},
Date-Modified = {2019-02-20 09:30:43 +0100},
Doi = {10.1103/PhysRevD.89.125014},
Journal = {Phys. Rev. D},
Pages = {125014},
Title = {Relativistic non-Hermitian quantum mechanics},
Volume = {89},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevD.89.125014}}
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Author = {L. E. Ballentine},
Publisher = {World Scientific},
Title = {Quantum Mechanics: A Modern Development},
Year = {1998}}
@book{BenderPTBook,
Author = {C. M. Bender},
Date-Added = {2019-02-17 21:06:07 +0100},
Date-Modified = {2019-02-17 21:07:28 +0100},
Publisher = {World Scientific},
Title = {{{\cal PT}}-Symmetry in Quantum and Classical Physics},
Year = {2019}}
@article{Beygi_2018b,
Author = {Beygi, Alireza and Klevansky, S. P.},
Date-Added = {2019-02-16 10:26:35 +0100},
Date-Modified = {2019-02-17 21:08:13 +0100},
Doi = {10.1103/PhysRevA.98.022105},
File = {/Users/loos/Zotero/storage/FDYNMNA3/Beygi and Klevansky - 2018 - No-signaling principle and quantum brachistochrone.pdf},
Issn = {2469-9926, 2469-9934},
Journal = {Phys. Rev. A},
Language = {en},
Month = aug,
Number = {2},
Pages = {022105},
Title = {No-Signaling Principle and Quantum Brachistochrone Problem in {{PT}} -Symmetric Fermionic Two- and Four-Dimensional Models},
Volume = {98},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.98.022105}}
@article{Cherbal_2012,
Author = {Cherbal, O. and Trifonov, D. A.},
Date-Added = {2019-02-16 10:26:05 +0100},
Date-Modified = {2019-02-16 10:26:08 +0100},
Doi = {10.1103/PhysRevA.85.052123},
File = {/Users/loos/Zotero/storage/R9WXPZNM/Cherbal and Trifonov - 2012 - Extended PT - and CPT -symmetric representations o.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = may,
Number = {5},
Title = {Extended {{PT}} - and {{CPT}} -Symmetric Representations of Fermionic Algebras},
Volume = {85},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.85.052123}}
@article{Jones-Smith_2010,
Author = {Jones-Smith, Katherine and Mathur, Harsh},
Doi = {10.1103/PhysRevA.82.042101},
Issue = {4},
Journal = {Phys. Rev. A},
Month = {Oct},
Numpages = {8},
Pages = {042101},
Publisher = {American Physical Society},
Title = {Non-Hermitian quantum Hamiltonians with $\mathcal{P}\mathcal{T}$ symmetry},
Url = {https://link.aps.org/doi/10.1103/PhysRevA.82.042101},
Volume = {82},
Year = {2010},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.82.042101},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.82.042101}}
@article{El-Ganainy_2018,
Author = {{El-Ganainy}, Ramy and Makris, Konstantinos G. and Khajavikhan, Mercedeh and Musslimani, Ziad H. and Rotter, Stefan and Christodoulides, Demetrios N.},
Date-Added = {2019-01-30 12:10:10 +0100},
Date-Modified = {2019-01-30 12:10:10 +0100},
Doi = {10.1038/nphys4323},
File = {/Users/loos/Zotero/storage/PIYGTJI7/El-Ganainy et al. - 2018 - Non-Hermitian physics and PT symmetry.pdf},
Issn = {1745-2473, 1745-2481},
Journal = {Nat. Phys.},
Language = {en},
Month = jan,
Number = {1},
Pages = {11-19},
Title = {Non-{{Hermitian}} Physics and {{PT}} Symmetry},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1038/nphys4323}}
@article{Peng_2016,
Author = {Peng, Peng and Cao, Wanxia and Shen, Ce and Qu, Weizhi and Wen, Jianming and Jiang, Liang and Xiao, Yanhong},
Date-Added = {2019-01-30 12:10:10 +0100},
Date-Modified = {2019-01-30 12:10:10 +0100},
Doi = {10.1038/nphys3842},
File = {/Users/loos/Zotero/storage/T4WWWGTW/Peng et al. - 2016 - Anti-parity--time symmetry with flying atoms.pdf},
Issn = {1745-2473, 1745-2481},
Journal = {Nat. Phys.},
Language = {en},
Month = dec,
Number = {12},
Pages = {1139-1145},
Title = {Anti-Parity\textendash{}Time Symmetry with Flying Atoms},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1038/nphys3842}}
@article{Zhang_2018,
Author = {Zhang, Xu-Lin and Wang, Shubo and Hou, Bo and Chan, C. T.},
Date-Added = {2019-01-30 12:10:10 +0100},
Date-Modified = {2019-01-30 12:10:10 +0100},
Doi = {10.1103/PhysRevX.8.021066},
File = {/Users/loos/Zotero/storage/LKWJPMZ7/Zhang et al. - 2018 - Dynamically Encircling Exceptional Points iIn s.pdf},
Issn = {2160-3308},
Journal = {Phys. Rev. X},
Language = {en},
Month = jun,
Number = {2},
Shorttitle = {Dynamically {{Encircling Exceptional Points}}},
Title = {Dynamically {{Encircling Exceptional Points}}: {{{\emph{In}}}}{\emph{ Situ}} {{Control}} of {{Encircling Loops}} and the {{Role}} of the {{Starting Point}}},
Volume = {8},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevX.8.021066}}
@book{BenderBook,
Author = {C. M. Berder and S. A. Orszag},
Date-Added = {2019-01-29 10:43:27 +0100},
Date-Modified = {2019-01-29 10:45:05 +0100},
Publisher = {Springer},
Title = {Advanced Mathematical Methods for Scientists and Engineers: Asymptotics Methods and Perturbation Theory},
Year = {1978}}
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Author = {Y. Pavlyukh},
Date-Added = {2019-01-29 10:04:16 +0100},
Date-Modified = {2019-01-29 10:04:16 +0100},
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Title = {Pade resummation of many-body perturbation theory},
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Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1038/s41598-017-00355-w}}
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Author = {Seidl, Michael},
Date-Added = {2019-01-29 08:45:48 +0100},
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Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = jun,
Number = {6},
Pages = {062506},
Shorttitle = {Adiabatic Connection in Density-Functional Theory},
Title = {Adiabatic Connection in Density-Functional Theory: {{Two}} Electrons on the Surface of a Sphere},
Volume = {75},
Year = {2007},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevA.75.062506}}
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Author = {Y. Qiu and T. M. Henderson and J. Zhao and G. E. Scuseria},
Date-Added = {2019-01-28 12:44:02 +0100},
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Journal = {J. Chem. Phys.},
Pages = {064111},
Title = {Projected coupled cluster theory},
Volume = {147},
Year = {2017}}
@article{Jimenez-Hoyos_2012,
Author = {C. A. Jimenez-Hoyos and T. M. Henderson and T. Tsuchimochi and G. E. Scuseria},
Date-Added = {2019-01-28 12:39:16 +0100},
Date-Modified = {2019-01-28 12:40:19 +0100},
Doi = {10.1063/1.4705280},
Journal = {J. Chem. Phys.},
Pages = {164109},
Title = {Projected Hartree-Fock Theory},
Volume = {136},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4705280}}
@article{Cui_2013,
Author = {Y. Cui and I. W. Bulik and C. A. Jimenez-Hoyos and T. M. Henderson and G. E. Scuseria},
Date-Added = {2019-01-28 12:37:40 +0100},
Date-Modified = {2019-01-28 22:33:34 +0100},
Doi = {10.1063/1.4824905},
Journal = {J. Chem. Phys.},
Pages = {154107},
Title = {Proper and improper zero energy modes in Hartree-Fock theory and their relevance for symmetry breaking and restoration},
Volume = {139},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4824905}}
@article{Gill_1986,
Author = {P. M. W. Gill and L. Radom},
Date-Added = {2019-01-28 09:36:00 +0100},
Date-Modified = {2019-01-28 09:36:45 +0100},
Doi = {10.1016/0009-2614(86)80686-8},
Journal = {Chem. Phys. Lett.},
Pages = {16--22},
Title = {Deceptive convergence in Moller-plesset perturbation energies},
Volume = {132},
Year = {1986},
Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(86)80686-8}}
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Author = {P. M. W. Gill and J. A. Pople and L. Radom},
Date-Added = {2019-01-28 09:34:27 +0100},
Date-Modified = {2019-01-28 10:03:30 +0100},
Doi = {10.1063/1.455312},
Journal = {J. Chem. Phys.},
Pages = {7307},
Title = {Why does unrestricted Moller-Plesset perturbation theory converge so slowly for spin-contaminated wave functions?},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.455312}}
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Author = {Franck, Odile and Fromager, Emmanuel},
Date-Added = {2019-01-28 08:54:59 +0100},
Date-Modified = {2019-01-28 08:54:59 +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{Giner_2016,
Author = {Giner, E. and David, G. and Scemama, A. and Malrieu, J. P.},
Date-Added = {2019-01-27 22:00:17 +0100},
Date-Modified = {2019-01-27 22:00:17 +0100},
Doi = {10.1063/1.4940781},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Feb},
Number = {6},
Pages = {064101},
Publisher = {AIP Publishing},
Title = {A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism},
Url = {http://dx.doi.org/10.1063/1.4940781},
Volume = {144},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4940781}}
@article{Giner_2017a,
Author = {Giner, Emmanuel and Angeli, Celestino and Garniron, Yann and Scemama, Anthony and Malrieu, Jean-Paul},
Date-Added = {2019-01-27 22:00:17 +0100},
Date-Modified = {2019-01-27 22:00:17 +0100},
Doi = {10.1063/1.4984616},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jun},
Number = {22},
Pages = {224108},
Publisher = {AIP Publishing},
Title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves},
Url = {http://dx.doi.org/10.1063/1.4984616},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4984616}}
@article{Giner_2017b,
Author = {Giner, E. and Angeli, C. and Scemama, A. and Malrieu, J.-P.},
Date-Added = {2019-01-27 22:00:17 +0100},
Date-Modified = {2019-01-27 22:00:17 +0100},
Doi = {10.1016/j.comptc.2017.03.001},
Issn = {2210-271X},
Journal = {Comput. Theor. Chem.},
Month = {Sep},
Pages = {134--140},
Publisher = {Elsevier BV},
Title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects},
Url = {http://dx.doi.org/10.1016/j.comptc.2017.03.001},
Volume = {1116},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}}
@article{Giner_2019,
Author = {E. Giner and B. Pradines and A. Fert{{\'e}} and R. Assaraf and A. Savin and J. Toulouse},
Date-Added = {2019-01-27 22:00:17 +0100},
Date-Modified = {2019-01-27 22:00:17 +0100},
Doi = {10.1063/1.5052714},
Journal = {J. Chem. Phys.},
Pages = {194301},
Title = {Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach},
Volume = {149},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5052714}}
@article{Jones_2005,
Author = {H. F. Jones},
Date-Added = {2019-01-27 21:27:57 +0100},
Date-Modified = {2019-01-27 21:28:51 +0100},
Journal = {J. Phys. A: Math. Gen.},
Keywords = {10.1088/0305-4470/38/8/010},
Pages = {1741},
Title = {On pseudo-Hermitian Hamiltonians and their Hermitian counterparts},
Volume = {38},
Year = {2005}}
@article{Hybertsen_1985a,
Author = {Hybertsen, Mark S. and Louie, Steven G.},
Date-Added = {2019-01-26 22:22:23 +0100},
Date-Modified = {2019-01-26 22:22:23 +0100},
Doi = {10.1103/PhysRevLett.55.1418},
Issn = {0031-9007},
Journal = {Phys. Rev. Lett.},
Month = sep,
Number = {13},
Pages = {1418--1421},
Shorttitle = {First-{{Principles Theory}} of {{Quasiparticles}}},
Title = {First-{{Principles Theory}} of {{Quasiparticles}}: {{Calculation}} of {{Band Gaps}} in {{Semiconductors}} and {{Insulators}}},
Volume = {55},
Year = {1985},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.55.1418}}
@article{Hybertsen_1986,
Author = {Hybertsen, Mark S. and Louie, Steven G.},
Date-Added = {2019-01-26 22:22:23 +0100},
Date-Modified = {2019-01-26 22:22:23 +0100},
Doi = {10.1103/PhysRevB.34.5390},
Issn = {0163-1829},
Journal = {Phys. Rev. B},
Month = oct,
Number = {8},
Pages = {5390--5413},
Shorttitle = {Electron Correlation in Semiconductors and Insulators},
Title = {Electron Correlation in Semiconductors and Insulators: {{Band}} Gaps and Quasiparticle Energies},
Volume = {34},
Year = {1986},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.34.5390}}
@article{Rangel_2017,
Author = {Rangel, Tonatiuh and Hamed, Samia M. and Bruneval, Fabien and Neaton, Jeffrey B.},
Date-Added = {2019-01-26 22:21:57 +0100},
Date-Modified = {2019-01-26 22:21:57 +0100},
Doi = {10.1063/1.4983126},
File = {/Users/loos/Zotero/storage/IPXGTRK7/Rangel_2017.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = may,
Number = {19},
Pages = {194108},
Title = {An Assessment of Low-Lying Excitation Energies and Triplet Instabilities of Organic Molecules with an {\emph{Ab Initio}} {{Bethe}}-{{Salpeter}} Equation Approach and the {{Tamm}}-{{Dancoff}} Approximation},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4983126}}
@article{Bruneval_2016,
Author = {Bruneval, Fabien and Rangel, Tonatiuh and Hamed, Samia M. and Shao, Meiyue and Yang, Chao and Neaton, Jeffrey B.},
Date-Added = {2019-01-26 22:21:53 +0100},
Date-Modified = {2019-01-26 22:21:53 +0100},
Doi = {10.1016/j.cpc.2016.06.019},
File = {/Users/loos/Zotero/storage/CHGLK37T/Bruneval_2016a.pdf},
Issn = {00104655},
Journal = {Comput. Phys. Commun.},
Month = nov,
Pages = {149--161},
Shorttitle = {Molgw 1},
Title = {Molgw 1: {{Many}}-Body Perturbation Theory Software for Atoms, Molecules, and Clusters},
Volume = {208},
Year = {2016},
Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.cpc.2016.06.019}}
@article{vanSchilfgaarde_2006,
Author = {{van Schilfgaarde}, M. and Kotani, Takao and Faleev, S.},
Date-Added = {2019-01-26 22:21:30 +0100},
Date-Modified = {2019-01-26 22:21:30 +0100},
Doi = {10.1103/PhysRevLett.96.226402},
File = {/Users/loos/Zotero/storage/6S8FDHP8/vanSchilfgaarde_2006.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Month = jun,
Number = {22},
Pages = {226402},
Title = {Quasiparticle {{Self}}-{{Consistent G W Theory}}},
Volume = {96},
Year = {2006},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.96.226402}}
@article{vanSetten_2013,
Author = {{van Setten}, M. J. and Weigend, F. and Evers, F.},
Date-Added = {2019-01-26 22:21:30 +0100},
Date-Modified = {2019-01-26 22:21:30 +0100},
Doi = {10.1021/ct300648t},
File = {/Users/loos/Zotero/storage/SLTIFNCK/vanSetten_2013.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = jan,
Number = {1},
Pages = {232--246},
Shorttitle = {The {{{\emph{GW}}}} -{{Method}} for {{Quantum Chemistry Applications}}},
Title = {The {{{\emph{GW}}}} -{{Method}} for {{Quantum Chemistry Applications}}: {{Theory}} and {{Implementation}}},
Volume = {9},
Year = {2013},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/ct300648t}}
@article{vanSetten_2015,
Author = {{van Setten}, Michiel J. and Caruso, Fabio and Sharifzadeh, Sahar and Ren, Xinguo and Scheffler, Matthias and Liu, Fang and Lischner, Johannes and Lin, Lin and Deslippe, Jack R. and Louie, Steven G. and Yang, Chao and Weigend, Florian and Neaton, Jeffrey B. and Evers, Ferdinand and Rinke, Patrick},
Date-Added = {2019-01-26 22:21:30 +0100},
Date-Modified = {2019-01-26 22:21:30 +0100},
Doi = {10.1021/acs.jctc.5b00453},
File = {/Users/loos/Zotero/storage/4DNTPV2H/vanSetten_2015.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = dec,
Number = {12},
Pages = {5665--5687},
Shorttitle = {{{{\emph{GW}}}} 100},
Title = {{{{\emph{GW}}}} 100: {{Benchmarking}} {{{\emph{G}}}} {\textsubscript{0}} {{{\emph{W}}}} {\textsubscript{0}} for {{Molecular Systems}}},
Volume = {11},
Year = {2015},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.5b00453}}
@article{vanSetten_2018,
Author = {{van Setten}, Michiel J. and Costa, Ramon and Vi{\~n}es, Francesc and Illas, Francesc},
Date-Added = {2019-01-26 22:21:30 +0100},
Date-Modified = {2019-01-26 22:21:30 +0100},
Doi = {10.1021/acs.jctc.7b01192},
File = {/Users/loos/Zotero/storage/2KY9G5DS/vanSetten_2018.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = feb,
Number = {2},
Pages = {877--883},
Title = {Assessing {{{\emph{GW}}}} {{Approaches}} for {{Predicting Core Level Binding Energies}}},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.7b01192}}
@article{Dorey_2009,
Annote = {We study a three-parameter family of -symmetric Hamiltonians, related via the ODE/IM correspondence to the Perk--Schultz models. We show that real eigenvalues merge and become complex at quadratic and cubic exceptional points, and explore the corresponding Jordan block structures by exploiting the quasi-exact solvability of a subset of the models. The mapping of the phase diagram is completed using a combination of numerical, analytical and perturbative approaches. Among other things this reveals some novel properties of the Bender--Dunne polynomials, and gives new insight into a phase transition to infinitely many complex eigenvalues that was first observed by Bender and Boettcher. A new exactly solvable limit, the inhomogeneous complex square well, is also identified.},
Author = {Patrick Dorey and Clare Dunning and Anna Lishman and Roberto Tateo},
Date-Added = {2019-01-25 22:48:41 +0100},
Date-Modified = {2019-01-25 22:50:25 +0100},
Doi = {10.1088/1751-8113/42/46/465302},
Journal = {Journal of Physics A: Mathematical and Theoretical},
Month = {oct},
Number = {46},
Pages = {465302},
Publisher = {{IOP} Publishing},
Title = {{{\cal PT}} symmetry breaking and exceptional points for a class of inhomogeneous complex potentials},
Url = {https://doi.org/10.1088%2F1751-8113%2F42%2F46%2F465302},
Volume = {42},
Year = 2009,
Bdsk-Url-1 = {https://doi.org/10.1088%2F1751-8113%2F42%2F46%2F465302},
Bdsk-Url-2 = {https://doi.org/10.1088/1751-8113/42/46/465302}}
@article{Dorey_2001,
Author = {P. E. Dorey and C. Dunning and R. Tateo},
Date-Added = {2019-01-25 22:47:51 +0100},
Date-Modified = {2019-01-25 22:52:34 +0100},
Doi = {10.1088/0305-4470/34/28/305},
Journal = {J. Phys. A},
Pages = {5679-5704},
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Chapter = {2},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1021/bk-2016-1234.ch002},
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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},
Booktitle = {Density-{{Functional Methods}} for {{Excited States}}},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
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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Author = {Foresman, J. B. and Head-Gordon, M. and Pople, J. A. and Frisch, M. J.},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1021/j100180a030},
Journal = {J. Phys. Chem.},
Pages = {135--149},
Title = {Toward a Systematic Molecular Orbital Theory for Excited States},
Volume = 96,
Year = 1992,
Bdsk-Url-1 = {https://doi.org/10.1021/j100180a030}}
@article{Foulkes_1999,
Author = {Foulkes, W. M. C. and Hood, Randolph Q. and Needs, R. J.},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1103/PhysRevB.60.4558},
File = {/Users/loos/Zotero/storage/QMKEBFZC/Foulkes et al. - 1999 - Symmetry constraints and variational principles in.pdf},
Issn = {0163-1829, 1095-3795},
Journal = {Phys. Rev. B},
Month = aug,
Number = {7},
Pages = {4558-4570},
Title = {Symmetry Constraints and Variational Principles in Diffusion Quantum {{Monte Carlo}} Calculations of Excited-State Energies},
Volume = {60},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.60.4558}}
@article{Francl_1982,
Author = {M. M. Francl and W. J. Petro and W. J. Hehre and J. S. Binkley and M. S. Gordon and D. J. DeFrees and J. A. Pople},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1063/1.444267},
Journal = {J. Chem. Phys.},
Pages = {3654},
Title = {Self-Consistent Molecular Orbital Methods. 23. A polarization-type basis set for 2nd-row elements},
Volume = {77},
Year = {1982},
Bdsk-Url-1 = {https://doi.org/10.1063/1.444267}}
@article{Fridh_1972,
Author = {Fridh, C. and \AA{}sbrink, L. and Jonsson, B.\"o. and Lindholm, E.},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1016/0020-7381(72)80032-9},
Issn = {00207381},
Journal = {Int. J. Mass Spect. Ion Phys.},
Month = oct,
Number = {5},
Pages = {485-497},
Title = {Rydberg Series in Small Molecules},
Volume = {9},
Year = {1972},
Bdsk-Url-1 = {https://doi.org/10.1016/0020-7381(72)80032-9}}
@article{Fukuto_2005,
Author = {Fukuto, Jon M. and Switzer, Christopher H. and Miranda, Katrina M. and Wink, David A.},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1146/annurev.pharmtox.45.120403.095959},
Issn = {0362-1642, 1545-4304},
Journal = {Annu. Rev. Pharmacol. Toxicol.},
Month = feb,
Number = {1},
Pages = {335-355},
Shorttitle = {{{NITROXYL}} ({{HNO}})},
Title = {{{NITROXYL}} ({{HNO}}): {{Chemistry}}, {{Biochemistry}}, and {{Pharmacology}}},
Volume = {45},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1146/annurev.pharmtox.45.120403.095959}}
@article{Flscher_1994,
Author = {Fulscher, M. P. and Roos, B. O.},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1007/BF01113393},
Issn = {0040-5744, 1432-2234},
Journal = {Theor. Chem. Acc.},
Month = jan,
Number = {4-5},
Pages = {403-413},
Shorttitle = {The Excited States of Pyrazine},
Title = {The Excited States of Pyrazine: {{A}} Basis Set Study},
Volume = {87},
Year = {1994},
Bdsk-Url-1 = {https://doi.org/10.1007/BF01113393}}
@article{Fulscher_1992,
Author = {Fulscher, Markus P. and Andersson, Kerstin and Roos, Bjoern O.},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1021/j100202a026},
Issn = {0022-3654, 1541-5740},
Journal = {J. Phys. Chem.},
Month = nov,
Number = {23},
Pages = {9204-9212},
Shorttitle = {Toward an Accurate Molecular Orbital Theory for Excited States},
Title = {Toward an Accurate Molecular Orbital Theory for Excited States: The Azabenzenes},
Volume = {96},
Year = {1992},
Bdsk-Url-1 = {https://doi.org/10.1021/j100202a026}}
@article{Galvez_2002,
Author = {G\'alvez, F. J. and Buend\i\'a, E. and Sarsa, A.},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1063/1.1503776},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = oct,
Number = {13},
Pages = {6071-6082},
Title = {Excited States of Beryllium Atom from Explicitly Correlated Wave Functions},
Volume = {117},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1503776}}
@article{Garniron_2018,
Author = {Y. Garniron and A. Scemama and E. Giner and M. Caffarel and P. F. Loos},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1063/1.5044503},
Journal = {J. Chem. Phys.},
Pages = {064103},
Title = {Selected Configuration Interaction Dressed by Perturbation},
Volume = {149},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5044503}}
@article{Garniron_2017a,
Author = {Garniron, Yann and Giner, Emmanuel and Malrieu, Jean-Paul and Scemama, Anthony},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1063/1.4980034},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Apr},
Number = {15},
Pages = {154107},
Publisher = {AIP Publishing},
Title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
Url = {http://dx.doi.org/10.1063/1.4980034},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4980034}}
@article{Garniron_2017b,
Author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1063/1.4992127},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {3},
Pages = {034101},
Publisher = {AIP Publishing},
Title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
Url = {http://dx.doi.org/10.1063/1.4992127},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4992127}}
@article{Garziano_2016,
Author = {Garziano, Luigi and Macr\`i, Vincenzo and Stassi, Roberto and Di Stefano, Omar and Nori, Franco and Savasta, Salvatore},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1103/PhysRevLett.117.043601},
File = {/Users/loos/Zotero/storage/L994UR4E/Garziano et al. - 2016 - One Photon Can Simultaneously Excite Two or More A.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Month = jul,
Number = {4},
Title = {One {{Photon Can Simultaneously Excite Two}} or {{More Atoms}}},
Volume = {117},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.117.043601}}
@article{Gatti_2007,
Author = {Gatti, Matteo and Olevano, Valerio and Reining, Lucia and Tokatly, Ilya V.},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1103/PhysRevLett.99.057401},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Month = aug,
Number = {5},
Shorttitle = {Transforming {{Nonlocality}} into a {{Frequency Dependence}}},
Title = {Transforming {{Nonlocality}} into a {{Frequency Dependence}}: {{A Shortcut}} to {{Spectroscopy}}},
Volume = {99},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.99.057401}}
@article{Giner_2013,
Author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1139/cjc-2013-0017},
Issn = {1480-3291},
Journal = {Can. J. Chem.},
Month = {Sep},
Number = {9},
Pages = {879--885},
Publisher = {Canadian Science Publishing},
Title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
Url = {http://dx.doi.org/10.1139/cjc-2013-0017},
Volume = {91},
Year = {2013},
Bdsk-Url-1 = {http://dx.doi.org/10.1139/cjc-2013-0017}}
@article{Giner_2015,
Author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1063/1.4905528},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jan},
Number = {4},
Pages = {044115},
Publisher = {AIP Publishing},
Title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F$_2$ using selected configuration interaction trial wavefunctions},
Url = {http://dx.doi.org/10.1063/1.4905528},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4905528}}
@article{Giner_2015b,
Author = {Giner, Emmanuel and Angeli, Celestino},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1063/1.4931639},
File = {/Users/loos/Zotero/storage/8FL9BQ3F/Giner and Angeli - 2015 - Metal-ligand delocalization and spin density in th.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = sep,
Number = {12},
Pages = {124305},
Shorttitle = {Metal-Ligand Delocalization and Spin Density in the {{CuCl}} {\textsubscript{2}} and [{{CuCl}} {\textsubscript{4}} ] {\textsuperscript{2-}} Molecules},
Title = {Metal-Ligand Delocalization and Spin Density in the {{CuCl}} {\textsubscript{2}} and [{{CuCl}} {\textsubscript{4}} ] {\textsuperscript{2-}} Molecules: {{Some}} Insights from Wave Function Theory},
Volume = {143},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4931639}}
@article{Gordon_1979,
Author = {Robert D. Gordon and Paula Luck},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {http://dx.doi.org/10.1016/0009-2614(79)80276-6},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Number = {3},
Pages = {480--483},
Title = {Conformational Changes Accompanying Electronic Excitation of CD$_3$NO},
Url = {http://www.sciencedirect.com/science/article/pii/0009261479802766},
Volume = {65},
Year = {1979},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261479802766},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(79)80276-6}}
@article{Gould_,
Author = {Gould, Tim and Pittalis, Stefano},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
File = {/Users/loos/Zotero/storage/R2I9XXUN/Gould and Pittalis - Correlation energies of many-electron ensembles ar.pdf},
Pages = {5},
Title = {Correlation Energies of Many-Electron Ensembles Are More than the Sum of Their Parts}}
@article{Gould_2013,
Author = {Gould, Tim and Dobson, John F.},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1063/1.4773284},
File = {/Users/loos/Zotero/storage/IGEZZ6JP/Gould and Dobson - 2013 - The flexible nature of exchange, correlation, and .pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +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},
Month = nov,
Number = {5},
Title = {Kohn-{{Sham}} Potentials in Exact Density-Functional Theory at Noninteger Electron Numbers},
Volume = {90},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.90.050502}}
@article{Gould_2017,
Author = {Gould, Tim and Pittalis, Stefano},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +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.},
Month = dec,
Number = {24},
Shorttitle = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}},
Title = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}: {{Avoiding}} the {{Nonuniqueness Disaster}}},
Volume = {119},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.119.243001}}
@article{Gould_2018,
Author = {Gould, Tim and Kronik, Leeor and Pittalis, Stefano},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1063/1.5022832},
File = {/Users/loos/Zotero/storage/C5DEDGG2/Gould et al. - 2018 - Charge transfer excitations from exact and approxi.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1021/ct3003139},
File = {/Users/loos/Zotero/storage/BBENY2RV/Gozem et al. - 2012 - Dynamic Electron Correlation Effects on the Ground.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1021/ct300759z},
File = {/Users/loos/Zotero/storage/DG2HDM7R/Gozem et al. - 2013 - Conical Intersection and Potential Energy Surface .pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1021/ct400460h},
File = {/Users/loos/Zotero/storage/PNMIDT7G/Gozem et al. - 2013 - Mapping the Excited State Potential Energy Surface.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1021/ct500154k},
File = {/Users/loos/Zotero/storage/VABYG9ND/Gozem et al. - 2014 - Shape of Multireference, Equation-of-Motion Couple.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Journal = {Chem. Phys.},
Pages = {223--230},
Title = {Calculation of 0--0 Excitation Energies of Organic Molecules by CIS(D) Quantum Chemical Methods},
Volume = 305,
Year = {2004}}
@article{Gross_1988,
Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
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},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
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Abstract = {Ab initio CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311G(d,p) calculations have been performed to investigate potential energy surfaces of the C\dh{}3Pj\TH{} \th{} C2H\dh{}X2R\th\TH{} and CH\dh{}X2PX\TH{} \th{} C2\dh{}X1R\th{}g \TH{} reactions. Both reactions are shown to proceed by barrierless additions of C\dh{}3Pj\TH{} and CH to C2H and C2, respectively, to produce the c-C3H\dh{}X2B1\TH{} and l-C3H\dh{}X2PX\TH{} intermediates with high exothermicities, which can rearrange to each other via a barrier of 27 kcal/mol. l-C3H fragments into l-C3\dh{}X1R\th{}g \TH{} \th{} H\dh{}2S1=2\TH{} (the major product), and c-C3H dissociates to c-C3\dh{}X3A20 \TH{} \th{} H\dh{}2S1=2\TH{} (the minor product), both without an exit barrier. The reactions represent facile neutral\textendash{}neutral pathways to produce tricarbon isomers in interstellar environments. \'O 2002 Elsevier Science B.V. All rights reserved.},
Author = {Mebel, A M and Kaiser, R I},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1016/S0009-2614(02)00781-9},
File = {/Users/loos/Zotero/storage/ILSDIPL8/Mebel and Kaiser - 2002 - An ab initio study on the formation of interstella.pdf},
Journal = {Chem. Phys. Lett.},
Pages = {139},
Title = {An Ab Initio Study on the Formation of Interstellar Tricarbon Isomers},
Volume = {360},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(02)00781-9}}
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Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1103/physreva.93.042502},
Issn = {2469-9934},
Journal = {Phys. Rev. A},
Month = {Apr},
Number = {4},
Publisher = {American Physical Society (APS)},
Title = {Spin-orbit interactions in electronic structure quantum Monte Carlo methods},
Url = {http://dx.doi.org/10.1103/PhysRevA.93.042502},
Volume = {93},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevA.93.042502},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physreva.93.042502}}
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Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1007/BF01125948},
Issn = {0040-5744, 1432-2234},
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Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1021/jp908032x},
Issn = {1089-5639, 1520-5215},
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Title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}},
Volume = {113},
Year = {2009},
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Date-Added = {2019-01-22 22:33:30 +0100},
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Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Month = nov,
Number = {46},
Pages = {12749-12753},
Shorttitle = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}},
Title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}},
Volume = {113},
Year = {2009},
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Date-Added = {2019-01-22 22:33:30 +0100},
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Author = {L. Mit\'a\v{s}},
Booktitle = {Computer Simulations Studies in Condensed Matter V},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Editor = {D. P. Landau and K. K. Mon and H. B. Sch\"uttler},
Pages = {94},
Publisher = {Springer, Berlin},
Year = {1993}}
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Author = {L. Mit\'a\v{s}},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1103/PhysRevA.49.4411},
Issue = {6},
Journal = {Phys. Rev. A},
Month = {Jun},
Numpages = {0},
Pages = {4411--4414},
Publisher = {American Physical Society},
Title = {Quantum Monte Carlo calculation of the Fe atom},
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Volume = {49},
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.49.4411},
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Date-Added = {2019-01-22 22:33:30 +0100},
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Journal = {J. Chem. Phys.},
Month = {sep},
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Pages = {3467--3475},
Publisher = {{AIP} Publishing},
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Url = {https://doi.org/10.1063%2F1.460849},
Volume = {95},
Year = 1991,
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.460849},
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Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1103/PhysRevLett.96.240402},
File = {/Users/loos/Zotero/storage/8RF2NYW3/Mitas - 2006 - Structure of Fermion Nodes and Nodal Cells.pdf},
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Title = {Vacuum {{Ultraviolet Spectroscopy}} of the {{Carbon Molecule C}} {\textsubscript{3}} in {{Matrix Isolated State}}: {{Experiment}} and {{Theory}}},
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Date-Added = {2019-01-22 22:33:30 +0100},
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Date-Added = {2019-01-22 22:33:30 +0100},
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Date-Added = {2019-01-22 22:33:30 +0100},
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Date-Added = {2019-01-22 22:33:30 +0100},
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Date-Added = {2019-01-22 22:33:30 +0100},
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Date-Added = {2019-01-22 22:33:30 +0100},
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Date-Added = {2019-01-22 22:33:30 +0100},
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Date-Added = {2019-01-22 22:33:30 +0100},
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Date-Added = {2019-01-22 22:33:30 +0100},
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Date-Added = {2019-01-22 22:33:30 +0100},
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Date-Added = {2019-01-22 22:33:30 +0100},
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Date-Added = {2019-01-22 22:33:30 +0100},
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Date-Added = {2019-01-22 22:33:30 +0100},
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Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Keywords = {dft; qmech},
Publisher = {Oxford},
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Volume = {126},
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Date-Added = {2019-01-22 22:33:30 +0100},
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Volume = {128},
Year = {2008},
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Title = {Improving Virtual {{Kohn}}-{{Sham}} Orbitals and Eigenvalues: {{Application}} to Excitation Energies and Static Polarizabilities},
Volume = {109},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1063/1.477711}}
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Author = {Tozer, David J. and Amos, Roger D. and Handy, Nicholas C. and Roos, Bjorn O. and {Serrano-Andr\'es}, Luis},
Date-Added = {2019-01-22 22:33:30 +0100},
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Pages = {859-868},
Title = {Does Density Functional Theory Contribute to the Understanding of Excited States of Unsaturated Organic Compounds?},
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Year = {1999},
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Author = {Tozer, David J. and Handy, Nicholas C.},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1039/a910321j},
File = {/Users/loos/Zotero/storage/TFJP3V8Z/Tozer and Handy - 2000 - On the determination of excitation energies using .pdf},
Journal = {Phys. Chem. Chem. Phys.},
Number = {10},
Pages = {2117-2121},
Title = {On the Determination of Excitation Energies Using Density Functional Theory},
Volume = {2},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1039/a910321j}}
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Author = {Tozer, David J.},
Date-Added = {2019-01-22 22:33:30 +0100},
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Journal = {J. Chem. Phys.},
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Number = {24},
Pages = {12697-12699},
Title = {Relationship between Long-Range Charge-Transfer Excitation Energy Error and Integer Discontinuity in {{Kohn}}-{{Sham}} Theory},
Volume = {119},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1633756}}
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Author = {J. R. Trail and R. J. Needs},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1063/1.4907589},
Journal = {J. Chem. Phys.},
Number = {6},
Pages = {064110},
Title = {Correlated electron pseudopotentials for 3d-transition metals},
Url = {https://doi.org/10.1063/1.4907589},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4907589},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4907589}}
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Author = {M. Troyer and U.-J. Wiese},
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Author = {Tubman, Norm M. and Lee, Joonho and Takeshita, Tyler Y. and Head-Gordon, Martin and Whaley, K. Birgitta},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1063/1.4955109},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {4},
Pages = {044112},
Publisher = {AIP Publishing},
Title = {A deterministic alternative to the full configuration interaction quantum Monte Carlo method},
Url = {http://dx.doi.org/10.1063/1.4955109},
Volume = {145},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4955109}}
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Author = {Tuna, Deniz and Lefrancois, Daniel and Wola\'nski, \L{}ukasz and Gozem, Samer and Schapiro, Igor and Andruni\'ow, Tadeusz and Dreuw, Andreas and Olivucci, Massimo},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1021/acs.jctc.5b00022},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = dec,
Number = {12},
Pages = {5758-5781},
Title = {Assessment of {{Approximate Coupled}}-{{Cluster}} and {{Algebraic}}-{{Diagrammatic}}-{{Construction Methods}} for {{Ground}}- and {{Excited}}-{{State Reaction Paths}} and the {{Conical}}-{{Intersection Seam}} of a {{Retinal}}-{{Chromophore Model}}},
Volume = {11},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00022}}
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Author = {C. J. Umrigar},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Editor = {M. P. Nightingale and C. J. Umrigar},
Pages = {129-160},
Publisher = {Kluwer Academic Press, Dordrecht},
Series = {NATO Science Series},
Title = {Quantum Monte Carlo Methods in Physics and Chemistry},
Year = {1999}}
@article{Umrigar_2005,
Author = {Umrigar, C. J. and Filippi, Claudia},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1103/physrevlett.94.150201},
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Month = {Apr},
Number = {15},
Pages = {150201},
Publisher = {American Physical Society (APS)},
Title = {Energy and Variance Optimization of Many-Body Wave Functions},
Url = {http://dx.doi.org/10.1103/PhysRevLett.94.150201},
Volume = {94},
Year = {2005},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.94.150201},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevlett.94.150201}}
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Author = {Umrigar, C. J. and Toulouse, Julien and Filippi, Claudia and Sorella, S. and Hennig, R. G.},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1103/physrevlett.98.110201},
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Month = {Mar},
Number = {11},
Pages = {110201},
Publisher = {American Physical Society (APS)},
Title = {Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions},
Url = {http://dx.doi.org/10.1103/PhysRevLett.98.110201},
Volume = {98},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.98.110201},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevlett.98.110201}}
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Author = {{Van der Lugt}, W. Th. A. M. and Oosterhoff, Luitzen J.},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1021/ja01050a019},
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Volume = {91},
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Author = {{van Faassen}, M. and {de Boeij}, P. L. and {van Leeuwen}, R. and Berger, J. A. and Snijders, J. G.},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1103/PhysRevLett.88.186401},
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Journal = {Phys. Rev. Lett.},
Month = apr,
Number = {18},
Shorttitle = {Ultranonlocality in {{Time}}-{{Dependent Current}}-{{Density}}-{{Functional Theory}}},
Title = {Ultranonlocality in {{Time}}-{{Dependent Current}}-{{Density}}-{{Functional Theory}}: {{Application}} to {{Conjugated Polymers}}},
Volume = {88},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.88.186401}}
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Author = {Varandas, A. J. C.},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1063/1.3036115},
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Journal = {J. Chem. Phys.},
Month = dec,
Number = {23},
Pages = {234103},
Shorttitle = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings},
Title = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings: {{The X $\Sigma$1g}}+, {{B $\Delta$1g}}, and {{B}}${'}$ {{$\Sigma$1g}}+ States of {{C2}}},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3036115}}
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Author = {Varandas, A. J. C.},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1063/1.3036115},
File = {/Users/loos/Zotero/storage/YLAQVPMJ/Varandas - 2008 - Extrapolation to the complete-basis-set limit and .pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = dec,
Number = {23},
Pages = {234103},
Shorttitle = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings},
Title = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings: {{The X $\Sigma$1g}}+, {{B $\Delta$1g}}, and {{B}}${'}$ {{$\Sigma$1g}}+ States of {{C2}}},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3036115}}
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Author = {Varandas, A. J. C. and Rocha, C. M. R.},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1098/rsta.2017.0145},
File = {/Users/loos/Zotero/storage/VP3T2AAG/Varandas and Rocha - 2018 - iCi sub ini sub ( ini =2−4) c.pdf},
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Number = {2115},
Pages = {20170145},
Shorttitle = {{\emph{C}} {\textsubscript{ {\emph{n}} }} ( {\emph{n}} =2-4)},
Title = {{\emph{C}} {\textsubscript{ {\emph{n}} }} ( {\emph{n}} =2-4): Current Status},
Volume = {376},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1098/rsta.2017.0145}}
@article{Varandas_2009,
Abstract = {We report a simple, yet reliable, scheme for the direct diabatization of two adiabatic states showing an avoided intersection. The method requires only discrete ab initio points for the adiabatic curves, but can provide also a robust tool for analytic modeling purposes. The approach is illustrated for the dicarbon molecule.},
Author = {Varandas, A.J.C.},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1016/j.cplett.2009.02.028},
File = {/Users/loos/Zotero/storage/VAIUB6CP/Varandas - 2009 - A simple, yet reliable, direct diabatization schem.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Month = mar,
Number = {4-6},
Pages = {315-321},
Title = {A Simple, yet Reliable, Direct Diabatization Scheme. {{The 1$\Sigma$g}}+ States of {{C2}}},
Volume = {471},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2009.02.028}}
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Author = {Wagner, Lucas and Mit\'a\v{s}, Lubos},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1016/s0009-2614(03)00128-3},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Mar},
Number = {3-4},
Pages = {412--417},
Publisher = {Elsevier BV},
Title = {A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules},
Url = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3},
Volume = {370},
Year = {2003},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/s0009-2614(03)00128-3}}
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Author = {Wagner, Lucas K. and Mit\'a\v{s}, Lubos},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1063/1.2428294},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jan},
Number = {3},
Pages = {034105},
Publisher = {AIP Publishing},
Title = {Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo},
Url = {http://dx.doi.org/10.1063/1.2428294},
Volume = {126},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2428294}}
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Author = {Wagner, Lucas K.},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1002/qua.24526},
Issn = {0020-7608},
Journal = {Int. J. Quantum Chem.},
Month = {Aug},
Number = {2},
Pages = {94--101},
Publisher = {Wiley-Blackwell},
Title = {Quantum Monte Carlo forAb Initiocalculations of energy-relevant materials},
Url = {http://dx.doi.org/10.1002/qua.24526},
Volume = {114},
Year = {2013},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.24526}}
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Author = {Wang, Fan and Ziegler, Tom},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1063/1.1821494},
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Journal = {J. Chem. Phys.},
Number = {24},
Pages = {12191},
Title = {Time-Dependent Density Functional Theory Based on a Noncollinear Formulation of the Exchange-Correlation Potential},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1821494}}
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Author = {Wang, Fan and Ziegler, Tom},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1002/qua.21050},
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Journal = {Int. J. Quantum Chem.},
Number = {12},
Pages = {2545-2550},
Title = {Use of Noncollinear Exchange-Correlation Potentials in Multiplet Resolutions by Time-Dependent Density Functional Theory},
Volume = {106},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.21050}}
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Author = {Wang, Li and Huang, Dao-ling and Zhen, Jun-feng and Zhang, Qun and Chen, Yang},
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Journal = {Chin. J. Chem. Phys.},
Month = {Feb},
Number = {1},
Pages = {1--3},
Publisher = {AIP Publishing},
Title = {Experimental Determination of the Vibrational Constants of FeS(X5Δ) by Dispersed Fluorescence Spectroscopy},
Url = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3},
Volume = {24},
Year = {2011},
Bdsk-Url-1 = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3}}
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Date-Added = {2019-01-22 22:33:30 +0100},
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Journal = {J. Phys. Chem. B},
Month = mar,
Number = {8},
Pages = {3606-3615},
Shorttitle = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}},
Title = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}: {{Computational Challenges}}},
Volume = {109},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1021/jp0463060}}
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Title = {Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment},
Volume = {8},
Year = {2012},
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Author = {Watts, John D. and Gwaltney, Steven R. and Bartlett, Rodney J.},
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Month = oct,
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Year = {1996},
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Author = {Weber, Peter and Reimers, Jeffrey R.},
Date-Added = {2019-01-22 22:33:30 +0100},
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Title = {Ab {{Initio}} and {{Density Functional Calculations}} of the {{Energies}} of the {{Singlet}} and {{Triplet Valence Excited States}} of {{Pyrazine}}},
Volume = {103},
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Abstract = {Abstract Molpro (available at http://www.molpro.net) is a general-purpose quantum chemical program. The original focus was on high-accuracy wave function calculations for small molecules, but using local approximations combined with explicit correlation treatments, highly accurate coupled-cluster calculations are now possible for molecules with up to approximately 100 atoms. Recently, multireference correlation treatments were also made applicable to larger molecules. Furthermore, an efficient implementation of density functional theory is available. {\copyright} 2011 John Wiley \& Sons, Ltd. This article is categorized under: Software > Quantum Chemistry},
Author = {Werner, Hans-Joachim and Knowles, Peter J. and Knizia, Gerald and Manby, Frederick R. and Sch{\"u}tz, Martin},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1002/wcms.82},
Eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.82},
Journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
Number = {2},
Pages = {242-253},
Title = {Molpro: a general-purpose quantum chemistry program package},
Url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.82},
Volume = {2},
Year = {2011},
Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.82},
Bdsk-Url-2 = {https://doi.org/10.1002/wcms.82}}
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Author = {Whitten, J. L. and Hackmeyer, Melvyn},
Date-Added = {2019-01-22 22:33:30 +0100},
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Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Dec},
Number = {12},
Pages = {5584--5596},
Publisher = {AIP Publishing},
Title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde},
Url = {http://dx.doi.org/10.1063/1.1671985},
Volume = {51},
Year = {1969},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1671985}}
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Author = {Wiberg, K. B. and Stratmann, R. E. and Frisch, M. J.},
Date-Added = {2019-01-22 22:33:30 +0100},
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Pages = {60--64},
Title = {A Time-Dependent Density Functional Theory Study of the Electronically Excited States of Formaldehyde, Acetaldehyde and Acetone},
Volume = 297,
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Author = {Wiberg, K. B. and de Oliveria, A. E. and Trucks, G.},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1021/jp014123x},
Journal = {J. Phys. Chem. A},
Pages = {4192--4199},
Title = {A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets},
Volume = {106},
Year = 2002,
Bdsk-Url-1 = {https://doi.org/10.1021/jp014123x}}
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Author = {Williams, G.R.},
Date-Added = {2019-01-22 22:33:30 +0100},
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Doi = {10.1016/0009-2614(75)80039-X},
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Pages = {495-497},
Title = {A Theoretical Study of the Excited States of the Nitroxyl Radical ({{HNO}}) via the Equations of Motion Method},
Volume = {30},
Year = {1975},
Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(75)80039-X}}
@article{Williamson_2002,
Author = {Williamson, Andrew J. and Grossman, Jeffrey C. and Hood, Randolph Q. and Puzder, Aaron and Galli, Giulia},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
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.},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
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.},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1002/jcc.10311},
Issn = {0192-8651, 1096-987X},
Journal = {J. Comput. Chem.},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
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},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1016/j.cpc.2014.01.019},
Issn = {00104655},
Journal = {Comput. Phys. Comm.},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
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.},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1016/j.cplett.2004.06.011},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
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.},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +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},
Month = oct,
Number = {4},
Title = {Exact and Approximate {{Kohn}}-{{Sham}} Potentials in Ensemble Density-Functional Theory},
Volume = {90},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.90.042501}}
@article{Yang_2017,
Author = {Yang, Zeng-hui and {Pribram-Jones}, Aurora and Burke, Kieron and Ullrich, Carsten A.},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +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.},
Month = jul,
Number = {3},
Title = {Direct {{Extraction}} of {{Excitation Energies}} from {{Ensemble Density}}-{{Functional Theory}}},
Volume = {119},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.119.033003}}
@article{Yousaf_2008,
Abstract = {We present the results of correlated calculations on a variety of small carbon rings. Equilibrium structures and vibrational frequencies are calculated and transition states connecting symmetry-equivalent minima are considered in detail. We show that neither single-reference coupled-cluster nor multiconfigurational self-consistent field methods (even after perturbational inclusion of dynamical correlation effects) give qualitatively correct potential surfaces in the vicinity of the minima, suggesting that there is little recourse for these systems other than a multireference coupled-cluster treatment. Density-functional theory using the B3LYP functional produces results broadly in agreement with single-reference coupled-cluster methods and is thus no more reliable, but considerably more economical.},
Author = {Yousaf, Kazim E. and Taylor, Peter R.},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1016/j.chemphys.2008.02.059},
File = {/Users/loos/Zotero/storage/26PKD7T6/Yousaf and Taylor - 2008 - On the electronic structure of small cyclic carbon.pdf},
Issn = {03010104},
Journal = {Chem. Phys.},
Month = jun,
Number = {1-3},
Pages = {58-68},
Title = {On the Electronic Structure of Small Cyclic Carbon Clusters},
Volume = {349},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2008.02.059}}
@article{Zhang_1996,
Author = {Zhang, Nan and Hayase, Takasuke and Kawamata, Hiroshi and Nakao, Kojiro and Nakajima, Atsushi and Kaya, Koji},
Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1021/acs.jctc.6b00480},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
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.},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1021/ja208431r},
Issn = {0002-7863, 1520-5126},
Journal = {J. Am. Chem. Soc.},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1021/ar3001734},
Issn = {0001-4842, 1520-4898},
Journal = {Acc. Chem. Res.},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
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 = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Doi = {10.1021/acs.jctc.5b01077},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
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}}
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Date-Added = {2019-01-22 22:33:30 +0100},
Date-Modified = {2019-01-22 22:33:30 +0100},
Note = {CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package by J.F. Stanton, J. Gauss, L. Cheng, M.E. Harding, D.A. Matthews, P.G. Szalay with contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble, O. Christiansen, F. Engel, R. Faber, M. Heckert, O. Heun, M. Hilgenberg, C. Huber, T.-C. Jagau, D. Jonsson, J. Jus{\'e}lius, T. Kirsch, K. Klein, W.J. Lauderdale, F. Lipparini, T. Metzroth, L.A. M{\"u}ck, D.P. O'Neill, D.R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, C. Simmons, S. Stopkowicz, A. Tajti, J. V{\'a}zquez, F. Wang, J.D. Watts and the integral packages MOLECULE (J. Alml{\"o}f and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. J{\o}rgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van W{\"u}llen. For the current version, see http://www.cfour.de.}}
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Author = {Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis},
Date-Added = {2019-01-21 16:10:30 +0100},
Date-Modified = {2019-01-21 16:10:30 +0100},
Doi = {10.1039/C7CS00049A},
File = {/Users/loos/Zotero/storage/PBGJ3ZVC/Blase_2017.pdf},
Issn = {0306-0012, 1460-4744},
Journal = {Chem. Soc. Rev.},
Number = {3},
Pages = {1022--1043},
Shorttitle = {The {{Bethe}}\textendash{}{{Salpeter}} Equation in Chemistry},
Title = {The {{Bethe}}\textendash{}{{Salpeter}} Equation in Chemistry: Relations with {{TD}}-{{DFT}}, Applications and Challenges},
Volume = {47},
Year = {2018},
Bdsk-Url-1 = {https://dx.doi.org/10.1039/C7CS00049A}}
@article{Hedin_1965,
Author = {Hedin, Lars},
Date-Added = {2019-01-21 16:08:21 +0100},
Date-Modified = {2019-01-21 16:08:21 +0100},
Doi = {10.1103/PhysRev.139.A796},
File = {/Users/loos/Zotero/storage/ZGMCVKPC/Hedin_1965.pdf},
Journal = {Phys. Rev.},
Number = {3A},
Pages = {A796},
Title = {New Method for Calculating the One-Particle {{Green}}'s Function with Application to the Electron-Gas Problem},
Volume = {139},
Year = {1965},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.139.A796}}
@article{Kaplan_2015,
Author = {Kaplan, F. and Weigend, F. and Evers, F. and {van Setten}, M. J.},
Date-Added = {2019-01-21 15:35:03 +0100},
Date-Modified = {2019-01-21 15:35:03 +0100},
Doi = {10.1021/acs.jctc.5b00394},
File = {/Users/loos/Zotero/storage/Y8FW5KVR/Kaplan_2015.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = nov,
Number = {11},
Pages = {5152--5160},
Shorttitle = {Off-{{Diagonal Self}}-{{Energy Terms}} and {{Partially Self}}-{{Consistency}} in {{{\emph{GW}}}} {{Calculations}} for {{Single Molecules}}},
Title = {Off-{{Diagonal Self}}-{{Energy Terms}} and {{Partially Self}}-{{Consistency}} in {{{\emph{GW}}}} {{Calculations}} for {{Single Molecules}}: {{Efficient Implementation}} and {{Quantitative Effects}} on {{Ionization Potentials}}},
Volume = {11},
Year = {2015},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.5b00394}}
@article{Kaplan_2016,
Author = {Kaplan, F. and Harding, M. E. and Seiler, C. and Weigend, F. and Evers, F. and {van Setten}, M. J.},
Date-Added = {2019-01-21 15:35:03 +0100},
Date-Modified = {2019-01-21 15:35:03 +0100},
Doi = {10.1021/acs.jctc.5b01238},
File = {/Users/loos/Zotero/storage/MWYM8YMS/Kaplan_2016.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = jun,
Number = {6},
Pages = {2528--2541},
Title = {Quasi-{{Particle Self}}-{{Consistent}} {{{\emph{GW}}}} for {{Molecules}}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.5b01238}}
@article{Kotani_2007,
Author = {Kotani, Takao and {van Schilfgaarde}, Mark and Faleev, Sergey V.},
Date-Added = {2019-01-21 15:34:26 +0100},
Date-Modified = {2019-01-21 15:34:26 +0100},
Doi = {10.1103/PhysRevB.76.165106},
File = {/Users/loos/Zotero/storage/FIMWDS7X/Kotani_2007.pdf},
Issn = {1098-0121, 1550-235X},
Journal = {Phys. Rev. B},
Month = oct,
Number = {16},
Pages = {165106},
Shorttitle = {Quasiparticle Self-Consistent {{G W}} Method},
Title = {Quasiparticle Self-Consistent {{G W}} Method: {{A}} Basis for the Independent-Particle Approximation},
Volume = {76},
Year = {2007},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.76.165106}}
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Author = {Reining, Lucia},
Date-Added = {2019-01-21 15:16:47 +0100},
Date-Modified = {2019-01-21 15:16:47 +0100},
Doi = {10.1002/wcms.1344},
File = {/Users/loos/Zotero/storage/VDXYCLGF/Reining_2017.pdf},
Issn = {17590876},
Journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.},
Month = dec,
Pages = {e1344},
Shorttitle = {The {{GW}} Approximation},
Title = {The {{GW}} Approximation: Content, Successes and Limitations: {{The GW}} Approximation},
Year = {2017},
Bdsk-Url-1 = {https://dx.doi.org/10.1002/wcms.1344}}
@article{Mostafazadeh_2005,
Author = {A. Mostafazadeh},
Date-Added = {2019-01-21 12:41:30 +0100},
Date-Modified = {2019-01-21 12:42:32 +0100},
Journal = {J.Phys.A:Math.Gen},
Pages = {6557},
Title = {{\cal PT} -symmetric cubic anharmonic oscillator as a physical model},
Volume = {38},
Year = {2005}}
@article{Zheng_2013,
Author = {Zheng, C. and Hao, L. and Long, G. L.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1098/rsta.2012.0053},
File = {/Users/loos/Zotero/storage/I4WKQYTU/Zheng et al. - 2013 - Observation of a fast evolution in a parity-time-s.pdf},
Issn = {1364-503X, 1471-2962},
Journal = {Philos. Trans. R. Soc. Math. Phys. Eng. Sci.},
Month = mar,
Number = {1989},
Pages = {20120053-20120053},
Title = {Observation of a Fast Evolution in a Parity-Time-Symmetric System},
Volume = {371},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1098/rsta.2012.0053}}
@article{Zhao_2010,
Author = {Zhao, K. F. and Schaden, M. and Wu, Z.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-21 16:27:45 +0100},
Doi = {10.1103/PhysRevA.81.042903},
File = {/Users/loos/Zotero/storage/B8RBE5C8/Zhao et al. - 2010 - Enhanced magnetic resonance signal of spin-polariz.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Month = apr,
Number = {4},
Pages = {042903},
Title = {Enhanced Magnetic Resonance Signal of Spin-Polarized {{Rb}} Atoms near Surfaces of Coated Cells},
Volume = {81},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.81.042903}}
@article{White_2015a,
Author = {White, Alec F. and McCurdy, C. William and {Head-Gordon}, Martin},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1063/1.4928529},
File = {/Users/loos/Zotero/storage/Z6Z5TR6K/White et al. - 2015 - Restricted and unrestricted non-Hermitian Hartree-.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = aug,
Number = {7},
Pages = {074103},
Shorttitle = {Restricted and Unrestricted Non-{{Hermitian Hartree}}-{{Fock}}},
Title = {Restricted and Unrestricted Non-{{Hermitian Hartree}}-{{Fock}}: {{Theory}}, Practical Considerations, and Applications to Metastable Molecular Anions},
Volume = {143},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4928529}}
@article{White_2015,
Author = {White, Alec F. and McCurdy, C. William and {Head-Gordon}, Martin},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1063/1.4928529},
File = {/Users/loos/Zotero/storage/B2NPWPKN/White et al. - 2015 - Restricted and unrestricted non-Hermitian Hartree-.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = aug,
Number = {7},
Pages = {074103},
Shorttitle = {Restricted and Unrestricted Non-{{Hermitian Hartree}}-{{Fock}}},
Title = {Restricted and Unrestricted Non-{{Hermitian Hartree}}-{{Fock}}: {{Theory}}, Practical Considerations, and Applications to Metastable Molecular Anions},
Volume = {143},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4928529}}
@article{Wang_2013,
Author = {Wang, Q.-h.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1098/rsta.2012.0045},
File = {/Users/loos/Zotero/storage/CC9HK39V/Wang - 2013 - 2 x 2 PT-symmetric matrices and their applications.pdf},
Issn = {1364-503X, 1471-2962},
Journal = {Philos. Trans. R. Soc. Math. Phys. Eng. Sci.},
Month = apr,
Number = {1989},
Pages = {20120045-20120045},
Title = {2 x 2 {{PT}}-Symmetric Matrices and Their Applications},
Volume = {371},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1098/rsta.2012.0045}}
@article{Thom_2008,
Author = {Thom, Alex J. W. and {Head-Gordon}, Martin},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-21 16:29:24 +0100},
Doi = {10.1103/PhysRevLett.101.193001},
File = {/Users/loos/Zotero/storage/HVKYKGQU/Thom and Head-Gordon - 2008 - Locating Multiple Self-Consistent Field Solutions.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Month = nov,
Number = {19},
Pages = {193001},
Shorttitle = {Locating {{Multiple Self}}-{{Consistent Field Solutions}}},
Title = {Locating {{Multiple Self}}-{{Consistent Field Solutions}}: {{An Approach Inspired}} by {{Metadynamics}}},
Volume = {101},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.101.193001}}
@article{Szameit_2011,
Author = {Szameit, Alexander and Rechtsman, Mikael C. and {Bahat-Treidel}, Omri and Segev, Mordechai},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-21 16:27:31 +0100},
Doi = {10.1103/PhysRevA.84.021806},
File = {/Users/loos/Zotero/storage/JE8MFLXV/Szameit et al. - 2011 - P T -symmetry in honeycomb photonic lattices.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Month = aug,
Number = {2},
Pages = {021806},
Title = {P {{T}} -Symmetry in Honeycomb Photonic Lattices},
Volume = {84},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.84.021806}}
@article{Surjan_2018,
Abstract = {An algorithm is discussed to find boundary values to partial differential equations in the knowledge of the solution of that equation inside a part of the domain enclosed by the boundary. The method is used as a tool of analytic continuation to complement a method proposed recently (Mih\'alka and Surj\'an, in Phys Rev A 96:062106, 2017) for finding resummed values of divergent perturbation series.},
Author = {Surj\'an, P\'eter R. and Mih\'alka, Zsuzsanna \'E. and Szabados, \'Agnes},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1007/s00214-018-2372-3},
File = {/Users/loos/Zotero/storage/URECICWT/Surj{\'a}n et al. - 2018 - The inverse boundary value problem application in.pdf},
Issn = {1432-881X, 1432-2234},
Journal = {Theor. Chem. Acc.},
Month = nov,
Number = {11},
Shorttitle = {The Inverse Boundary Value Problem},
Title = {The Inverse Boundary Value Problem: Application in Many-Body Perturbation Theory},
Volume = {137},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1007/s00214-018-2372-3}}
@incollection{Surjan_2010,
Address = {Dordrecht},
Author = {Surj\'an, P\'eter R. and Szabados, \'Agnes},
Booktitle = {Recent {{Progress}} in {{Coupled Cluster Methods}}},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1007/978-90-481-2885-3_19},
Editor = {C\'arsky, Petr and Paldus, Josef and Pittner, Jir\'i},
File = {/Users/loos/Zotero/storage/EFHHZSB9/Surj{\'a}n and Szabados - 2010 - On The Coupled-Cluster Equations. Stability Analys.pdf},
Isbn = {978-90-481-2884-6 978-90-481-2885-3},
Pages = {513-534},
Publisher = {{Springer Netherlands}},
Title = {On {{The Coupled}}-{{Cluster Equations}}. {{Stability Analysis And Nonstandard Correction Schemes}}},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1007/978-90-481-2885-3_19}}
@article{Schindler_2011,
Author = {Schindler, Joseph and Li, Ang and Zheng, Mei C. and Ellis, F. M. and Kottos, Tsampikos},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-21 16:27:21 +0100},
Doi = {10.1103/PhysRevA.84.040101},
File = {/Users/loos/Zotero/storage/MYYYDYW4/Schindler et al. - 2011 - Experimental study of active iLRCi circuits w.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Month = oct,
Number = {4},
Pages = {040101},
Title = {Experimental Study of Active {{{\emph{LRC}}}} Circuits with {{PT}} Symmetries},
Volume = {84},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.84.040101}}
@article{Ruter_2010,
Author = {R\"uter, Christian E. and Makris, Konstantinos G. and {El-Ganainy}, Ramy and Christodoulides, Demetrios N. and Segev, Mordechai and Kip, Detlef},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1038/nphys1515},
File = {/Users/loos/Zotero/storage/F4UHNRNN/R{\"u}ter et al. - 2010 - Observation of parity--time symmetry in optics.pdf},
Issn = {1745-2473, 1745-2481},
Journal = {Nat. Phys.},
Month = mar,
Number = {3},
Pages = {192-195},
Title = {Observation of Parity\textendash{}Time Symmetry in Optics},
Volume = {6},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1038/nphys1515}}
@article{Regensburger_2012,
Author = {Regensburger, Alois and Bersch, Christoph and Miri, Mohammad-Ali and Onishchukov, Georgy and Christodoulides, Demetrios N. and Peschel, Ulf},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1038/nature11298},
File = {/Users/loos/Zotero/storage/R5BRZMNS/Regensburger et al. - 2012 - Parity--time synthetic photonic lattices.pdf},
Issn = {0028-0836, 1476-4687},
Journal = {Nature},
Month = aug,
Number = {7410},
Pages = {167-171},
Title = {Parity\textendash{}Time Synthetic Photonic Lattices},
Volume = {488},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1038/nature11298}}
@article{Peng_2014a,
Author = {Peng, Bo and \"Ozdemir, {\c S}ahin Kaya and Lei, Fuchuan and Monifi, Faraz and Gianfreda, Mariagiovanna and Long, Gui Lu and Fan, Shanhui and Nori, Franco and Bender, Carl M. and Yang, Lan},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1038/nphys2927},
File = {/Users/loos/Zotero/storage/G6ISXKCA/Peng et al. - 2014 - Parity--time-symmetric whispering-gallery microcavi.pdf},
Issn = {1745-2473, 1745-2481},
Journal = {Nat. Phys.},
Month = may,
Number = {5},
Pages = {394-398},
Title = {Parity\textendash{}Time-Symmetric Whispering-Gallery Microcavities},
Volume = {10},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1038/nphys2927}}
@article{Peng_2014,
Author = {Peng, B. and Ozdemir, . K. and Rotter, S. and Yilmaz, H. and Liertzer, M. and Monifi, F. and Bender, C. M. and Nori, F. and Yang, L.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1126/science.1258004},
File = {/Users/loos/Zotero/storage/H3WQRBQP/Peng et al. - 2014 - Loss-induced suppression and revival of lasing.pdf},
Issn = {0036-8075, 1095-9203},
Journal = {Science},
Month = oct,
Number = {6207},
Pages = {328-332},
Title = {Loss-Induced Suppression and Revival of Lasing},
Volume = {346},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1126/science.1258004}}
@article{Mostafazadeh_2002b,
Author = {Mostafazadeh, Ali},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1063/1.1418246},
File = {/Users/loos/Zotero/storage/2P58GGD7/Mostafazadeh - 2002 - Pseudo-Hermiticity versus PT symmetry The necessa.pdf},
Issn = {0022-2488, 1089-7658},
Journal = {J. Math. Phys.},
Month = jan,
Number = {1},
Pages = {205-214},
Shorttitle = {Pseudo-{{Hermiticity}} versus {{PT}} Symmetry},
Title = {Pseudo-{{Hermiticity}} versus {{PT}} Symmetry: {{The}} Necessary Condition for the Reality of the Spectrum of a Non-{{Hermitian Hamiltonian}}},
Volume = {43},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1418246}}
@article{Mostafazadeh_2002a,
Author = {Mostafazadeh, Ali},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1063/1.1461427},
File = {/Users/loos/Zotero/storage/GH3FUXYM/Mostafazadeh - 2002 - Pseudo-Hermiticity versus PT-symmetry. II. A compl.pdf},
Issn = {00222488},
Journal = {J. Math. Phys.},
Number = {5},
Pages = {2814},
Title = {Pseudo-{{Hermiticity}} versus {{PT}}-Symmetry. {{II}}. {{A}} Complete Characterization of Non-{{Hermitian Hamiltonians}} with a Real Spectrum},
Volume = {43},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1461427}}
@article{Mostafazadeh_2002,
Author = {Mostafazadeh, Ali},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1063/1.1489072},
File = {/Users/loos/Zotero/storage/AAITP6CE/Mostafazadeh - 2002 - Pseudo-Hermiticity versus PT-symmetry III Equival.pdf},
Issn = {0022-2488, 1089-7658},
Journal = {J. Math. Phys.},
Month = aug,
Number = {8},
Pages = {3944-3951},
Shorttitle = {Pseudo-{{Hermiticity}} versus {{PT}}-Symmetry {{III}}},
Title = {Pseudo-{{Hermiticity}} versus {{PT}}-Symmetry {{III}}: {{Equivalence}} of Pseudo-{{Hermiticity}} and the Presence of Antilinear Symmetries},
Volume = {43},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1489072}}
@article{Mostafazadeh_1997,
Author = {Mostafazadeh, Ali},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1063/1.531864},
File = {/Users/loos/Zotero/storage/XFH9SG4X/Mostafazadeh - 1997 - Quantum canonical transformations and exact soluti.pdf},
Issn = {0022-2488, 1089-7658},
Journal = {J. Math. Phys.},
Month = jul,
Number = {7},
Pages = {3489-3496},
Title = {Quantum Canonical Transformations and Exact Solution of the {{Schr\"odinger}} Equation},
Volume = {38},
Year = {1997},
Bdsk-Url-1 = {https://doi.org/10.1063/1.531864}}
@article{Mostafazadeh_1996,
Author = {Mostafazadeh, Ali},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1063/1.531457},
File = {/Users/loos/Zotero/storage/MYCWSEQG/Mostafazadeh - 1996 - Geometric phase, bundle classification, and group .pdf},
Issn = {0022-2488, 1089-7658},
Journal = {J. Math. Phys.},
Month = mar,
Number = {3},
Pages = {1218-1233},
Title = {Geometric Phase, Bundle Classification, and Group Representation},
Volume = {37},
Year = {1996},
Bdsk-Url-1 = {https://doi.org/10.1063/1.531457}}
@article{Moiseyev_2011,
Author = {Moiseyev, Nimrod},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1103/PhysRevA.83.052125},
File = {/Users/loos/Zotero/storage/KC2M9X67/Moiseyev - 2011 - Crossing rule for a PT -symmetric two-level time-p.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Month = may,
Number = {5},
Title = {Crossing Rule for a {{PT}} -Symmetric Two-Level Time-Periodic System},
Volume = {83},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.83.052125}}
@article{Goldzak_2018,
Author = {Tamar Goldzak and Alexei A. Mailybaev and Nimrod Moiseyev},
Date-Modified = {2019-03-19 14:43:31 +0100},
Doi = {10.1103/PhysRevLett.120.013901},
Journal = {Phys. Rev. Lett.},
Pages = {013901},
Title = {Light Stops at Exceptional Points},
Volume = {120},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.120.013901}}
@article{Mihalka_2019,
Abstract = {Previous attempts to the resummation of divergent power series by means of analytic continuation are improved applying the Cauchy integral formula for complex functions. The idea is tested on divergent M\o{}ller-Plesset perturbation expansions of the electron correlation energy. In particular, the potential curve of the LiH molecule is computed from single reference MPn results which are divergent for bond distances larger than 3.6 \AA. Preliminary results for the Hartree-Fock molecule are also tabulated.},
Author = {Mih\'alka, Zsuzsanna \'E. and Szabados, \'Agnes and Surj\'an, P\'eter R.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1063/1.5083191},
File = {/Users/loos/Zotero/storage/3UBDYMTC/Mih{\'a}lka et al. - 2019 - Application of the Cauchy integral formula as a to.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = jan,
Number = {3},
Pages = {031101},
Title = {Application of the {{Cauchy}} Integral Formula as a Tool of Analytic Continuation for the Resummation of Divergent Perturbation Series},
Volume = {150},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5083191}}
@article{Mestechkin_1979,
Author = {Mestechkin, M.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1002/qua.560150606},
File = {/Users/loos/Zotero/storage/RN8PSK66/Mestechkin - 1979 - Instability threshold and peculiar solutions of Ha.pdf},
Issn = {0020-7608, 1097-461X},
Journal = {Int. J. Quantum Chem.},
Month = jun,
Number = {6},
Pages = {601-610},
Title = {Instability Threshold and Peculiar Solutions of {{Hartree}}-{{Fock}} Equations},
Volume = {15},
Year = {1979},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.560150606}}
@article{Mehri-Dehnavi_2008,
Author = {{Mehri-Dehnavi}, Hossein and Mostafazadeh, Ali},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1063/1.2968344},
File = {/Users/loos/Zotero/storage/JGDJXU8C/Mehri-Dehnavi and Mostafazadeh - 2008 - Geometric phase for non-Hermitian Hamiltonians and.pdf},
Issn = {0022-2488, 1089-7658},
Journal = {J. Math. Phys.},
Month = aug,
Number = {8},
Pages = {082105},
Title = {Geometric Phase for Non-{{Hermitian Hamiltonians}} and Its Holonomy Interpretation},
Volume = {49},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2968344}}
@article{Mailybaev_2005,
Author = {Mailybaev, Alexei A. and Kirillov, Oleg N. and Seyranian, Alexander P.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1103/PhysRevA.72.014104},
File = {/Users/loos/Zotero/storage/ZXETU3ZJ/Mailybaev et al. - 2005 - Geometric phase around exceptional points.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Month = jul,
Number = {1},
Title = {Geometric Phase around Exceptional Points},
Volume = {72},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.72.014104}}
@article{Lykos_1963,
Author = {Lykos, P. and Pratt, G. W.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1103/RevModPhys.35.496},
File = {/Users/loos/Zotero/storage/UN4QCYBC/Lykos and Pratt - 1963 - Discussion on The Hartree-Fock Approximation.pdf},
Issn = {0034-6861},
Journal = {Rev. Mod. Phys.},
Month = jul,
Number = {3},
Pages = {496-501},
Title = {Discussion on {{The Hartree}}-{{Fock Approximation}}},
Volume = {35},
Year = {1963},
Bdsk-Url-1 = {https://doi.org/10.1103/RevModPhys.35.496}}
@article{Longhi_2010,
Author = {Longhi, Stefano},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-21 16:27:08 +0100},
Doi = {10.1103/PhysRevLett.105.013903},
File = {/Users/loos/Zotero/storage/87X25AZ4/Longhi - 2010 - Optical Realization of Relativistic Non-Hermitian .pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Month = jun,
Number = {1},
Pages = {013903},
Title = {Optical {{Realization}} of {{Relativistic Non}}-{{Hermitian Quantum Mechanics}}},
Volume = {105},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.105.013903}}
@article{Liertzer_2012,
Author = {Liertzer, M. and Ge, Li and Cerjan, A. and Stone, A. D. and T\"ureci, H. E. and Rotter, S.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-21 16:26:53 +0100},
Doi = {10.1103/PhysRevLett.108.173901},
File = {/Users/loos/Zotero/storage/XJWN77AL/Liertzer et al. - 2012 - Pump-Induced Exceptional Points in Lasers.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Month = apr,
Number = {17},
Pages = {173901},
Title = {Pump-{{Induced Exceptional Points}} in {{Lasers}}},
Volume = {108},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.108.173901}}
@article{Lefebvre_2010,
Abstract = {The strict coalescence of two resonance states may never occur (due to the sensitivity to small external perturbations). However, its existence can have noticeable effects on measurable quantities. The coalescence of resonances is associated with exceptional points (EPs) in the spectrum of the system under study. The determination of exceptional points is often a hard numerical task, due to the need to calculate many eigenvalues of a non-Hermitian Hamiltonian as a function of the potential's parameters which are to be varied adiabatically. The method presented here is based on the Pade\textasciiacute{} algorithm. This enables one to calculate the EPs with a small number of solutions. As an illustrative numerical example an EP of H+2 in strong laser fields is calculated.},
Author = {Lefebvre, R and Moiseyev, N},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1088/0953-4075/43/9/095401},
File = {/Users/loos/Zotero/storage/A4CI7CZL/Lefebvre and Moiseyev - 2010 - Localization of exceptional points with Pad{\'e} appro.pdf},
Issn = {0953-4075, 1361-6455},
Journal = {J. Phys. B At. Mol. Opt. Phys.},
Month = may,
Number = {9},
Pages = {095401},
Title = {Localization of Exceptional Points with {{Pad\'e}} Approximants},
Volume = {43},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1088/0953-4075/43/9/095401}}
@article{Lefebvre_2009,
Author = {Lefebvre, R. and Atabek, O. and {\v S}indelka, M. and Moiseyev, N.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1103/PhysRevLett.103.123003},
File = {/Users/loos/Zotero/storage/95HC7RY3/Lefebvre et al. - 2009 - Resonance Coalescence in Molecular Photodissociati.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Month = sep,
Number = {12},
Title = {Resonance {{Coalescence}} in {{Molecular Photodissociation}}},
Volume = {103},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.103.123003}}
@article{Kowalski_1998,
Abstract = {A version of the homotopy {\v Z}continuation. methods is successfully applied to calculating the full set of geometrically isolated solutions to a set of nonlinear equations determining the cluster amplitudes in coupled-cluster {\v Z}CC. methods. The set of equations considered is obtained when applying the CC method, including two-body amplitudes {\v Z}CCD., to the H4 model. The complete sets of solutions for the spinorbital and spin-symmetry adapted variants of the CCD equations consist of 20 and 12 solutions, respectively. At least 5 solutions are physically meaningful. In addition to standard and nonstandard solutions of the desired symmetry, broken-symmetry solutions are also documented. A preliminary analysis of the significance of the latter solutions is presented. q 1998 Elsevier Science B.V. All rights reserved.},
Author = {Kowalski, K and Jankowski, K},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1016/S0009-2614(98)00464-3},
File = {/Users/loos/Zotero/storage/LPRBKZRB/Kowalski and Jankowski - 1998 - Full solution to the coupled-cluster equations th.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Month = jun,
Number = {1-3},
Pages = {180-188},
Shorttitle = {Full Solution to the Coupled-Cluster Equations},
Title = {Full Solution to the Coupled-Cluster Equations: The {{H4}} Model},
Volume = {290},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(98)00464-3}}
@article{Jake_2018,
Author = {Jake, Lena C. and Henderson, Thomas M. and Scuseria, Gustavo E.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1063/1.5010929},
File = {/Users/loos/Zotero/storage/MNSPHXCX/Jake et al. - 2018 - Hartree--Fock symmetry breaking around conical inte.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = jan,
Number = {2},
Pages = {024109},
Title = {Hartree\textendash{{Fock}} Symmetry Breaking around Conical Intersections},
Volume = {148},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5010929}}
@article{Hiscock_2014,
Abstract = {We investigate the Hartree-Fock solutions to H2 in a minimal basis. We note the properties of the solutions and their disappearance with geometry and propose a new method, called Holomorphic Hartree-Fock theory, where we modify the self-consistent field (SCF) equations to avoid disappearance of the solutions. We use these solutions as a basis for a nonorthogonal configuration interaction to produce a smooth binding curve over a complete range of geometries.},
Author = {Hiscock, Hamish G. and Thom, Alex J. W.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1021/ct5007696},
File = {/Users/loos/Zotero/storage/ZDU946HN/Hiscock and Thom - 2014 - Holomorphic Hartree--Fock Theory and Configuration .pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = nov,
Number = {11},
Pages = {4795-4800},
Title = {Holomorphic {{Hartree}}\textendash{{Fock Theory}} and {{Configuration Interaction}}},
Volume = {10},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1021/ct5007696}}
@article{Heiss_2012,
Abstract = {A short re\textasciiacute{}sume\textasciiacute{} is given about the nature of exceptional points (EPs) followed by discussions about their ubiquitous occurrence in a great variety of physical problems. EPs feature in classical as well as in quantum mechanical problems. They are associated with symmetry breaking for PT -symmetric Hamiltonians, where a great number of experiments has been performed, in particular in optics, and to an increasing extent in atomic and molecular physics. EPs are involved in quantum phase transition and quantum chaos; they produce dramatic effects in multichannel scattering, specific time dependence and more. In nuclear physics, they are associated with instabilities and continuum problems. Being spectral singularities they also affect approximation schemes.},
Author = {Heiss, W D},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1088/1751-8113/45/44/444016},
File = {/Users/loos/Zotero/storage/IEXPZWNZ/Heiss - 2012 - The physics of exceptional points.pdf},
Issn = {1751-8113, 1751-8121},
Journal = {J. Phys. Math. Theor.},
Month = nov,
Number = {44},
Pages = {444016},
Title = {The Physics of Exceptional Points},
Volume = {45},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1088/1751-8113/45/44/444016}}
@article{Heiss_1991,
Author = {Heiss, W. D. and Sannino, A. L.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1103/PhysRevA.43.4159},
File = {/Users/loos/Zotero/storage/69VRYNVI/Heiss and Sannino - 1991 - Transitional regions of finite Fermi systems and q.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Month = apr,
Number = {8},
Pages = {4159-4166},
Title = {Transitional Regions of Finite {{Fermi}} Systems and Quantum Chaos},
Volume = {43},
Year = {1991},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.43.4159}}
@article{Heiss_1990,
Abstract = {The connection between level repulsions and the singularities associated with the analytically continued energy levels is investigated. We also conjecture that there are necessarily specific consequences for the state vectors when the statistical analysis of the energy spectrum indicates quantum chaos. A procedure which allows a qualitative assessment of the positions of the exceptional points is suggested. The importance of their distribution for quantum chaos is discussed within this context.},
Author = {Heiss, W D and Sannino, A L},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1088/0305-4470/23/7/022},
File = {/Users/loos/Zotero/storage/6EJMT34Y/Heiss and Sannino - 1990 - Avoided level crossing and exceptional points.pdf},
Issn = {0305-4470, 1361-6447},
Journal = {J. Phys. Math. Gen.},
Month = apr,
Number = {7},
Pages = {1167-1178},
Title = {Avoided Level Crossing and Exceptional Points},
Volume = {23},
Year = {1990},
Bdsk-Url-1 = {https://doi.org/10.1088/0305-4470/23/7/022}}
@article{Heiss_1971,
Author = {Heiss, W.D.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1016/0375-9474(71)90882-7},
File = {/Users/loos/Zotero/storage/ZVKP6WKU/Heiss - 1971 - An effective single-particle potential.pdf},
Issn = {03759474},
Journal = {Nucl. Phys. A},
Month = jul,
Number = {2},
Pages = {248-256},
Title = {An Effective Single-Particle Potential},
Volume = {169},
Year = {1971},
Bdsk-Url-1 = {https://doi.org/10.1016/0375-9474(71)90882-7}}
@article{Heiss_2016,
Author = {Heiss, Dieter},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-27 20:41:40 +0100},
Doi = {10.1038/nphys3864},
File = {/Users/loos/Zotero/storage/ZBT6XXR3/Heiss - Circling exceptional points.pdf},
Journal = {Nat. Phys.},
Pages = {823--824},
Title = {Circling Exceptional Points},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1038/nphys3864}}
@article{Hang_2013,
Author = {Hang, Chao and Huang, Guoxiang and Konotop, Vladimir V.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-21 16:26:38 +0100},
Doi = {10.1103/PhysRevLett.110.083604},
File = {/Users/loos/Zotero/storage/AF88CL4L/Hang et al. - 2013 - P T Symmetry with a System of Three-Level Atoms.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Month = feb,
Number = {8},
Pages = {083604},
Title = {P {{T Symmetry}} with a {{System}} of {{Three}}-{{Level Atoms}}},
Volume = {110},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.110.083604}}
@article{Guo_2009,
Author = {Guo, A. and Salamo, G. J. and Duchesne, D. and Morandotti, R. and {Volatier-Ravat}, M. and Aimez, V. and Siviloglou, G. A. and Christodoulides, D. N.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-21 16:26:27 +0100},
Doi = {10.1103/PhysRevLett.103.093902},
File = {/Users/loos/Zotero/storage/N9Z63NAV/Guo et al. - 2009 - Observation of P T -Symmetry Breaking in Complex O.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Month = aug,
Number = {9},
Pages = {093902},
Title = {Observation of {{P T}} -{{Symmetry Breaking}} in {{Complex Optical Potentials}}},
Volume = {103},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.103.093902}}
@article{Goodson_2012,
Author = {Goodson, David Z.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1002/wcms.92},
File = {/Users/loos/Zotero/storage/6FUT64TM/Goodson - 2012 - Resummation methods Resummation methods.pdf},
Issn = {17590876},
Journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.},
Month = sep,
Number = {5},
Pages = {743-761},
Shorttitle = {Resummation Methods},
Title = {Resummation Methods: {{Resummation}} Methods},
Volume = {2},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1002/wcms.92}}
@article{Frydryszak_2008,
Author = {Frydryszak, A. M. and Tkachuk, V. M.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1103/PhysRevA.77.014103},
File = {/Users/loos/Zotero/storage/4483C8FP/Frydryszak and Tkachuk - 2008 - Quantum brachistochrone problem for a spin-1 syste.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Month = jan,
Number = {1},
Title = {Quantum Brachistochrone Problem for a Spin-1 System in a Magnetic Field},
Volume = {77},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.77.014103}}
@article{Feuerbacher_2004a,
Author = {Feuerbacher, Sven and Sommerfeld, Thomas and Cederbaum, Lorenz S.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1063/1.1640615},
File = {/Users/loos/Zotero/storage/NQQRLYSR/Feuerbacher et al. - 2004 - Intersections of potential energy surfaces of shor.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = feb,
Number = {7},
Pages = {3201-3214},
Shorttitle = {Intersections of Potential Energy Surfaces of Short-Lived States},
Title = {Intersections of Potential Energy Surfaces of Short-Lived States: {{The}} Complex Analogue of Conical Intersections},
Volume = {120},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1640615}}
@article{Feuerbacher_2004,
Author = {Feuerbacher, Sven and Sommerfeld, Thomas and Cederbaum, Lorenz S.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1063/1.1640615},
File = {/Users/loos/Zotero/storage/NUP4KKK8/Feuerbacher et al. - 2004 - Intersections of potential energy surfaces of shor.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = feb,
Number = {7},
Pages = {3201-3214},
Shorttitle = {Intersections of Potential Energy Surfaces of Short-Lived States},
Title = {Intersections of Potential Energy Surfaces of Short-Lived States: {{The}} Complex Analogue of Conical Intersections},
Volume = {120},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1640615}}
@article{Estrada_1986,
Author = {Estrada, H. and Cederbaum, L. S. and Domcke, W.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1063/1.450165},
File = {/Users/loos/Zotero/storage/7EHVN8CQ/Estrada et al. - 1986 - Vibronic coupling of short‐lived electronic states.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = jan,
Number = {1},
Pages = {152-169},
Title = {Vibronic Coupling of Short-lived Electronic States},
Volume = {84},
Year = {1986},
Bdsk-Url-1 = {https://doi.org/10.1063/1.450165}}
@article{Doppler_2016,
Author = {Doppler, J\"org and Mailybaev, Alexei A. and B\"ohm, Julian and Kuhl, Ulrich and Girschik, Adrian and Libisch, Florian and Milburn, Thomas J. and Rabl, Peter and Moiseyev, Nimrod and Rotter, Stefan},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1038/nature18605},
File = {/Users/loos/Zotero/storage/5KBF7YTY/Doppler et al. - 2016 - Dynamically encircling an exceptional point for as.pdf},
Issn = {0028-0836, 1476-4687},
Journal = {Nature},
Month = sep,
Number = {7618},
Pages = {76-79},
Title = {Dynamically Encircling an Exceptional Point for Asymmetric Mode Switching},
Volume = {537},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1038/nature18605}}
@article{Chtchelkatchev_2012,
Author = {Chtchelkatchev, N. M. and Golubov, A. A. and Baturina, T. I. and Vinokur, V. M.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-21 16:26:10 +0100},
Doi = {10.1103/PhysRevLett.109.150405},
File = {/Users/loos/Zotero/storage/34CPCSV4/Chtchelkatchev et al. - 2012 - Stimulation of the Fluctuation Superconductivity b.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Month = oct,
Number = {15},
Pages = {150405},
Title = {Stimulation of the {{Fluctuation Superconductivity}} by {{P T Symmetry}}},
Volume = {109},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.109.150405}}
@article{Chong_2011,
Author = {Chong, Y. D. and Ge, Li and Stone, A. Douglas},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-27 20:43:12 +0100},
Doi = {10.1103/PhysRevLett.106.093902},
File = {/Users/loos/Zotero/storage/IHG3L6K9/Chong et al. - 2011 - P T -Symmetry Breaking and Laser-Absorber Modes in.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Month = mar,
Number = {9},
Pages = {093902},
Title = {P {{T}} -{{Symmetry Breaking}} and {{Laser}}-{{Absorber Modes}} in {{Optical Scattering Systems}}},
Volume = {106},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.106.093902}}
@article{Choi_2018,
Author = {Choi, Youngsun and Hahn, Choloong and Yoon, Jae Woong and Song, Seok Ho},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-21 16:29:02 +0100},
Doi = {10.1038/s41467-018-04690-y},
File = {/Users/loos/Zotero/storage/24QHEIU7/Choi et al. - 2018 - Observation of an anti-PT-symmetric exceptional po.pdf},
Issn = {2041-1723},
Journal = {Nat. Commun.},
Month = dec,
Number = {1},
Pages = {2182},
Title = {Observation of an Anti-{{PT}}-Symmetric Exceptional Point and Energy-Difference Conserving Dynamics in Electrical Circuit Resonators},
Volume = {9},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1038/s41467-018-04690-y}}
@article{Carlini_2006,
Author = {Carlini, Alberto and Hosoya, Akio and Koike, Tatsuhiko and Okudaira, Yosuke},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1103/PhysRevLett.96.060503},
File = {/Users/loos/Zotero/storage/JVFY9Z4R/Carlini et al. - 2006 - Time-Optimal Quantum Evolution.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Month = feb,
Number = {6},
Title = {Time-{{Optimal Quantum Evolution}}},
Volume = {96},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.96.060503}}
@article{Burton_2018,
Abstract = {We explore the existence and behavior of holomorphic restricted Hartree-Fock (h-RHF) solutions for two-electron problems. Through algebraic geometry, the exact number of solutions with n basis functions is rigorously identified as 1/2(3n - 1), proving that states must exist for all molecular geometries. A detailed study on the h-RHF states of HZ (STO3G) then demonstrates both the conservation of holomorphic solutions as geometry or atomic charges are varied and the emergence of complex h-RHF solutions at coalescence points. Using catastrophe theory, the nature of these coalescence points is described, highlighting the influence of molecular symmetry. The h-RHF states of HHeH2+ and HHeH (STO-3G) are then compared, illustrating the isomorphism between systems with two electrons and two electron holes. Finally, we explore the h-RHF states of ethene (STO-3G) by considering the $\pi$ electrons as a two-electron problem and employ NOCI to identify a crossing of the lowest energy singlet and triplet states at the perpendicular geometry.},
Author = {Burton, Hugh G. A. and Gross, Mark and Thom, Alex J. W.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1021/acs.jctc.7b00980},
File = {/Users/loos/Zotero/storage/E9FNMAU8/Burton et al. - 2018 - Holomorphic Hartree--Fock Theory The Nature of Two.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = feb,
Number = {2},
Pages = {607-618},
Shorttitle = {Holomorphic {{Hartree}}\textendash{{Fock Theory}}},
Title = {Holomorphic {{Hartree}}\textendash{{Fock Theory}}: {{The Nature}} of {{Two}}-{{Electron Problems}}},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00980}}
@article{Brody_2003,
Abstract = {When a quantum system undergoes unitary evolution in accordance with a prescribed Hamiltonian, there is a class of states |$\psi$ such that, after the passage of a certain time, |$\psi$ is transformed into a state orthogonal to itself. The shortest time for which this can occur, for a given system, is called the passage time. We provide an elementary derivation of the passage time, and demonstrate that the known lower bound, due to Fleming, is typically attained, except for special cases in which the energy spectra have particularly simple structures. It is also shown, using a geodesic argument, that the passage times for these exceptional cases are necessarily larger than the Fleming bound. The analysis is extended to passage times for initially mixed states.},
Author = {Brody, Dorje C},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1088/0305-4470/36/20/314},
File = {/Users/loos/Zotero/storage/RTXJRAEB/Brody - 2003 - Elementary derivation for passage times.pdf},
Issn = {0305-4470, 1361-6447},
Journal = {J. Phys. Math. Gen.},
Month = may,
Number = {20},
Pages = {5587-5593},
Title = {Elementary Derivation for Passage Times},
Volume = {36},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1088/0305-4470/36/20/314}}
@article{Bittner_2012,
Author = {Bittner, S. and Dietz, B. and G\"unther, U. and Harney, H. L. and {Miski-Oglu}, M. and Richter, A. and Sch\"afer, F.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-21 16:25:31 +0100},
Doi = {10.1103/PhysRevLett.108.024101},
File = {/Users/loos/Zotero/storage/WB7BUBXH/Bittner et al. - 2012 - P T Symmetry and Spontaneous Symmetry Breaking in .pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Month = jan,
Number = {2},
Pages = {024101},
Title = {{{PT Symmetry}} and {{Spontaneous Symmetry Breaking}} in a {{Microwave Billiard}}},
Volume = {108},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.108.024101}}
@article{Beygi_2018a,
Author = {Beygi, Alireza and Klevansky, S. P. and Bender, Carl M.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-02-17 21:08:18 +0100},
Doi = {10.1103/PhysRevA.97.032128},
File = {/Users/loos/Zotero/storage/6DKK9IE6/Beygi et al. - 2018 - Two- and four-dimensional representations of the P.pdf},
Issn = {2469-9926, 2469-9934},
Journal = {Phys. Rev. A},
Month = mar,
Number = {3},
Pages = {032128},
Title = {Two- and Four-Dimensional Representations of the {{PT}} - and {{CPT}} -Symmetric Fermionic Algebras},
Volume = {97},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.97.032128}}
@article{Berry_2004,
Author = {Berry, M.V.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1023/B:CJOP.0000044002.05657.04},
File = {/Users/loos/Zotero/storage/22LFRLSE/Berry - 2004 - Physics of Nonhermitian Degeneracies.pdf},
Issn = {0011-4626},
Journal = {Czechoslov. J. Phys.},
Month = oct,
Number = {10},
Pages = {1039-1047},
Title = {Physics of {{Nonhermitian Degeneracies}}},
Volume = {54},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1023/B:CJOP.0000044002.05657.04}}
@article{Bender_2017,
Author = {Bender, Carl M. and Hassanpour, Nima and Hook, Daniel W. and Klevansky, S. P. and S\"underhauf, Christoph and Wen, Zichao},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-27 20:40:50 +0100},
Doi = {10.1103/PhysRevA.95.052113},
File = {/Users/loos/Zotero/storage/432UQ9T2/Bender et al. - 2017 - Behavior of eigenvalues in a region of broken PT s.pdf},
Issn = {2469-9926, 2469-9934},
Journal = {Phys. Rev. A},
Month = may,
Number = {5},
Pages = {052113},
Title = {Behavior of Eigenvalues in a Region of Broken {{PT}} Symmetry},
Volume = {95},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.95.052113}}
@article{Bender_2016,
Author = {Bender, Carl M.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1051/epn/2016201},
File = {/Users/loos/Zotero/storage/4AQXDDGX/Bender - 2016 - PT symmetry in quantum physics From a mathematica.pdf},
Issn = {0531-7479, 1432-1092},
Journal = {Europhys. News},
Month = mar,
Number = {2},
Pages = {17-20},
Shorttitle = {{{PT}} Symmetry in Quantum Physics},
Title = {{{PT}} Symmetry in Quantum Physics: {{From}} a Mathematical Curiosity to Optical Experiments},
Volume = {47},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1051/epn/2016201}}
@article{Bender_2015,
Abstract = {The average quantum physicist on the street would say that a quantum-mechanical Hamiltonian must be Dirac Hermitian (invariant under combined matrix transposition and complex conjugation) in order to guarantee that the energy eigenvalues are real and that time evolution is unitary. However, the Hamiltonian H = p2 + ix3, which is obviously not Dirac Hermitian, has a positive real discrete spectrum and generates unitary time evolution, and thus it defines a fully consistent and physical quantum theory. Evidently, the axiom of Dirac Hermiticity is too restrictive. While H = p2 + ix3 is not Dirac Hermitian, it is PT symmetric; that is, invariant under combined parity P (space reflection) and time reversal T . The quantum mechanics defined by a PT -symmetric Hamiltonian is a complex generalization of ordinary quantum mechanics. When quantum mechanics is extended into the complex domain, new kinds of theories having strange and remarkable properties emerge. In the past few years, some of these properties have been verified in laboratory experiments. A particularly interesting PT -symmetric Hamiltonian is H = p2 - x4, which contains an upside-down potential. This potential is discussed in detail, and it is explained in intuitive as well as in rigorous terms why the energy levels of this potential are real, positive, and discrete. Applications of PT -symmetry in quantum field theory are also discussed.},
Author = {Bender, Carl M},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-02-17 21:17:27 +0100},
Doi = {10.1088/1742-6596/631/1/012002},
File = {/Users/loos/Zotero/storage/HGHH8GAU/Bender - 2015 - iPTi -symmetric quantum theory.pdf},
Issn = {1742-6596},
Journal = {J. Phys. Conf. Ser.},
Month = jul,
Pages = {012002},
Title = {{{{\cal PT}}}-Symmetric Quantum Theory},
Volume = {631},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1088/1742-6596/631/1/012002}}
@article{Bender_2014,
Abstract = {This paper proposes a very simple perturbative technique to calculate the lowlying eigenvalues and eigenstates of a real one-dimensional parity-symmetric quantum-mechanical potential. Although it is not essential, the potentials studied here are assumed for simplicity to rise monotonically as x $\rightarrow$ $\pm\infty$ and to have Vmin = 0. The technique is to solve the time-independent Schr\"odinger eigenvalue problem as a perturbation series in which the perturbation parameter is the energy itself. Unlike nearly all perturbation series for physical problems, for the ground state this perturbation expansion is convergent and the perturbative results are numerically accurate. The perturbation series is divergent for higher energy levels but can be easily evaluated by using methods such as Pad\'e summation.},
Author = {Bender, Carl M and Jones, Hugh F},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1088/1751-8113/47/39/395303},
File = {/Users/loos/Zotero/storage/P2T7JQ5C/Bender and Jones - 2014 - Calculation of low-lying energy levels in quantum .pdf},
Issn = {1751-8113, 1751-8121},
Journal = {J. Phys. Math. Theor.},
Month = oct,
Number = {39},
Pages = {395303},
Title = {Calculation of Low-Lying Energy Levels in Quantum Mechanics},
Volume = {47},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1088/1751-8113/47/39/395303}}
@article{Bender_2008a,
Abstract = {The coupling of non-Hermitian PT -symmetric Hamiltonians to standard Hermitian Hamiltonians, each of which individually has a real energy spectrum, is explored by means of a number of soluble models. It is found that in all cases the energy remains real for small values of the coupling constant, but becomes complex if the coupling becomes stronger than some critical value. For a quadratic non-Hermitian PT -symmetric Hamiltonian coupled to an arbitrary real Hermitian PT -symmetric Hamiltonian, the reality of the ground-state energy for small enough coupling constant is established up to second order in perturbation theory.},
Author = {Bender, Carl M and Jones, Hugh F},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1088/1751-8113/41/24/244006},
File = {/Users/loos/Zotero/storage/WZSJXXBC/Bender and Jones - 2008 - Interactions of Hermitian and non-Hermitian Hamilt.pdf},
Issn = {1751-8113, 1751-8121},
Journal = {J. Phys. Math. Theor.},
Month = jun,
Number = {24},
Pages = {244006},
Title = {Interactions of {{Hermitian}} and Non-{{Hermitian Hamiltonians}}},
Volume = {41},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1088/1751-8113/41/24/244006}}
@article{Bender_2008,
Author = {Bender, Carl M and Brody, Dorje C and Hook, Daniel W},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1088/1751-8113/41/35/352003},
File = {/Users/loos/Zotero/storage/LQRARMQG/Bender et al. - 2008 - Quantum effects in classical systems having comple.pdf},
Issn = {1751-8113, 1751-8121},
Journal = {J. Phys. Math. Theor.},
Month = sep,
Number = {35},
Pages = {352003},
Title = {Quantum Effects in Classical Systems Having Complex Energy},
Volume = {41},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1088/1751-8113/41/35/352003}}
@article{Bender_2007a,
Author = {Bender, Carl M. and Brody, Dorje C. and Jones, Hugh F. and Meister, Bernhard K.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-27 20:41:00 +0100},
Doi = {10.1103/PhysRevLett.98.040403},
File = {/Users/loos/Zotero/storage/VLGAD94R/Bender et al. - 2007 - Faster than Hermitian Quantum Mechanics.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Month = jan,
Number = {4},
Pages = {040403},
Title = {Faster than {{Hermitian Quantum Mechanics}}},
Volume = {98},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.98.040403}}
@article{Bender_2007,
Abstract = {The Hamiltonian H specifies the energy levels and time evolution of a quantum theory. A standard axiom of quantum mechanics requires that H be Hermitian because Hermiticity guarantees that the energy spectrum is real and that time evolution is unitary (probabilitypreserving). This paper describes an alternative formulation of quantum mechanics in which the mathematical axiom of Hermiticity (transpose + complex conjugate) is replaced by the physically transparent condition of space\textendash{}time reflection (PT ) symmetry. If H has an unbroken PT symmetry, then the spectrum is real. Examples of PT -symmetric non-Hermitian quantum-mechanical Hamiltonians are H = p\textasciicircum{}2 +ix\textasciicircum{}3 and H = p\textasciicircum{}2 -x\textasciicircum{}4. Amazingly, the energy levels of these Hamiltonians are all real and positive! Does a PT -symmetric Hamiltonian H specify a physical quantum theory in which the norms of states are positive and time evolution is unitary? The answer is that if H has an unbroken PT symmetry, then it has another symmetry represented by a linear operator C. In terms of C, one can construct a time-independent inner product with a positive-definite norm. Thus, PT -symmetric Hamiltonians describe a new class of complex quantum theories having positive probabilities and unitary time evolution.},
Author = {Bender, Carl M},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1088/0034-4885/70/6/R03},
File = {/Users/loos/Zotero/storage/YLTSAC8U/Bender - 2007 - Making sense of non-Hermitian Hamiltonians.pdf},
Issn = {0034-4885, 1361-6633},
Journal = {Rep. Prog. Phys.},
Month = jun,
Number = {6},
Pages = {947-1018},
Title = {Making Sense of Non-{{Hermitian Hamiltonians}}},
Volume = {70},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1088/0034-4885/70/6/R03}}
@article{Bender_2006,
Abstract = {A non-Hermitian Hamiltonian that has an unbroken PT symmetry can be converted by means of a similarity transformation to a physically equivalent Hermitian Hamiltonian. This raises the following question: in which form of the quantum theory, the non-Hermitian or the Hermitian one, is it easier to perform calculations? This paper compares both forms of a non-Hermitian ix3 quantum-mechanical Hamiltonian and demonstrates that it is much harder to perform calculations in the Hermitian theory because the perturbation series for the Hermitian Hamiltonian is constructed from divergent Feynman graphs. For the Hermitian version of the theory, dimensional continuation is used to regulate the divergent graphs that contribute to the ground-state energy and the one-point Green's function. The results that are obtained are identical to those found much more simply and without divergences in the non-Hermitian PT -symmetric Hamiltonian. The O(g4) contribution to the ground-state energy of the Hermitian version of the theory involves graphs with overlapping divergences, and these graphs are extremely difficult to regulate. In contrast, the graphs for the non-Hermitian version of the theory are finite to all orders and they are very easy to evaluate.},
Author = {Bender, Carl M and Chen, Jun-Hua and Milton, Kimball A},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-21 12:48:11 +0100},
Doi = {10.1088/0305-4470/39/7/010},
File = {/Users/loos/Zotero/storage/323A5AEN/Bender et al. - 2006 - -symmetric versus Hermitian formulations of quantu.pdf},
Issn = {0305-4470, 1361-6447},
Journal = {J. Phys. Math. Gen.},
Month = feb,
Number = {7},
Pages = {1657-1668},
Title = {{{\cal PT}}-Symmetric versus {{Hermitian}} Formulations of Quantum Mechanics},
Volume = {39},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1088/0305-4470/39/7/010}}
@article{Bender_2005,
Author = {Bender, Carl M},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-25 22:54:23 +0100},
Doi = {10.1080/00107500072632},
File = {/Users/loos/Zotero/storage/4J64B62R/Bender - 2005 - Introduction to -symmetric quantum theory.pdf},
Issn = {0010-7514, 1366-5812},
Journal = {Contemp. Phys.},
Month = jul,
Number = {4},
Pages = {277-292},
Title = {Introduction to {{\cal PT}}-Symmetric Quantum Theory},
Volume = {46},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1080/00107500072632}}
@article{Bender_2004,
Abstract = {The Hamiltonian H specifies the energy levels and the time evolution of a quantum theory. It is an axiom of quantum mechanics that H be Hermitian because Hermiticity guarantees that the energy spectrum is real and that the time evolution is unitary (probability preserving). This paper investigates an alternative way to construct quantum theories in which the conventional requirement of Hermiticity (combined transpose and complex conjugate) is replaced by the more physically transparent condition of spacetime reflection (PT ) symmetry. It is shown that if the PT symmetry of a Hamiltonian H is not broken, then the spectrum of H is real. Examples of PT -symmetric non-Hermitian quantum mechanical Hamiltonians are H = p2 + ix3 and H = p2 - x4. The crucial question is whether PT -symmetric Hamiltonians specify physically acceptable quantum theories in which the norms of states are positive and the time evolution is unitary. The answer is that a Hamiltonian that has an unbroken PT symmetry also possesses a physical symmetry represented by a linear operator called C. Using C it is shown how to construct an inner product whose associated norm is positive definite. The result is a new class of fully consistent complex quantum theories. Observables are defined, probabilities are positive, and the dynamics is governed by unitary time evolution. After a review of PT -symmetric quantum mechanics, new results are presented here in which the C operator is calculated perturbatively in quantum mechanical theories having several degrees of freedom.},
Author = {Bender, Carl M and Brod, Joachim and Refig, Andr\'e and Reuter, Moretz E},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-02-17 21:16:38 +0100},
Doi = {10.1088/0305-4470/37/43/009},
File = {/Users/loos/Zotero/storage/Z8FQPR54/Bender et al. - 2004 - The Script C operator in Script PScript T-symmetri.pdf},
Issn = {0305-4470, 1361-6447},
Journal = {J. Phys. Math. Gen.},
Month = oct,
Number = {43},
Pages = {10139-10165},
Title = {The {{\cal C}} Operator in {{\cal PT}}-Symmetric Quantum Theories},
Volume = {37},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1088/0305-4470/37/43/009}}
@article{Bender_2003,
Author = {Bender, Carl M. and Brody, Dorje C. and Jones, Hugh F.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1119/1.1574043},
File = {/Users/loos/Zotero/storage/A6QELMC3/Bender et al. - 2003 - Must a Hamiltonian be Hermitian.pdf},
Issn = {0002-9505, 1943-2909},
Journal = {Am. J. Phys.},
Month = nov,
Number = {11},
Pages = {1095-1102},
Title = {Must a {{Hamiltonian}} Be {{Hermitian}}?},
Volume = {71},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1119/1.1574043}}
@article{Bender_2002a,
Author = {Bender, Carl M. and Brody, Dorje C. and Jones, Hugh F.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-27 20:42:43 +0100},
Doi = {10.1103/PhysRevLett.89.270401},
File = {/Users/loos/Zotero/storage/PE9A74NH/Bender et al. - 2002 - Complex Extension of Quantum Mechanics.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Month = dec,
Number = {27},
Pages = {270401},
Title = {Complex {{Extension}} of {{Quantum Mechanics}}},
Volume = {89},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.270401}}
@article{Bender_2002,
Abstract = {The fact that eigenvalues of PT-symmetric Hamiltonians H can be real for some values of a parameter and complex for others is explained by showing that the matrix elements of H, and hence the secular equation, are real, not only for PT but also for any antiunitary operator A satisfying A2k = 1 with k odd. The argument is illustrated by a 2 \texttimes{} 2 matrix Hamiltonian, and two examples of the generalization are given.},
Author = {Bender, Carl M and Berry, M V and Mandilara, Aikaterini},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1088/0305-4470/35/31/101},
File = {/Users/loos/Zotero/storage/MGPSZQS8/Bender et al. - 2002 - Generalized PT symmetry and real spectra.pdf},
Issn = {0305-4470},
Journal = {J. Phys. Math. Gen.},
Month = aug,
Number = {31},
Pages = {L467-L471},
Title = {Generalized {{PT}} Symmetry and Real Spectra},
Volume = {35},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1088/0305-4470/35/31/101}}
@article{Bender_1999,
Author = {Bender, Carl M. and Boettcher, Stefan and Meisinger, Peter N.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1063/1.532860},
File = {/Users/loos/Zotero/storage/KJ582YAF/Bender et al. - 1999 - PT-symmetric quantum mechanics.pdf},
Issn = {0022-2488, 1089-7658},
Journal = {J. Math. Phys.},
Month = may,
Number = {5},
Pages = {2201-2229},
Title = {{{PT}}-Symmetric Quantum Mechanics},
Volume = {40},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1063/1.532860}}
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Author = {Benda, Zsuzsanna and Jagau, Thomas-C.},
Date-Added = {2019-01-20 22:03:11 +0100},
Date-Modified = {2019-01-20 22:03:11 +0100},
Doi = {10.1063/1.4974094},
File = {/Users/loos/Zotero/storage/Y55EJMJR/Benda and Jagau - 2017 - Communication Analytic gradients for the complex .pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = jan,
Number = {3},
Pages = {031101},
Shorttitle = {Communication},
Title = {Communication: {{Analytic}} Gradients for the Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4974094}}
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Date-Modified = {2018-10-16 10:34:56 +0200},
File = {/Users/loos/Zotero/storage/XGMNTL9R/3.pdf},
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Year = {2006}}
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Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1063/1.4935374},
File = {/Users/loos/Zotero/storage/HEH82IUH/47.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = nov,
Number = {18},
Pages = {181101},
Shorttitle = {Communication},
Title = {Communication: {{Three}}-Electron Coalescence Points in Two and Three Dimensions},
Volume = {143},
Year = {2015},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4935374}}
@article{Loos_2015c,
Author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:35:46 +0200},
Doi = {10.1039/C4CP03571B},
File = {/Users/loos/Zotero/storage/4JXMCN8L/44.pdf},
Issn = {1463-9076, 1463-9084},
Journal = {Physical Chemistry Chemical Physics},
Number = {5},
Pages = {3196--3206},
Title = {Chemistry in One Dimension},
Volume = {17},
Year = {2015},
Bdsk-Url-1 = {https://dx.doi.org/10.1039/C4CP03571B}}
@article{Loos_2014b,
Author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1063/1.4867910},
File = {/Users/loos/Zotero/storage/QD667QG2/41.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
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://dx.doi.org/10.1063/1.4867910}}
@article{Loos_2014a,
Author = {Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1103/PhysRevA.89.052523},
File = {/Users/loos/Zotero/storage/E8XZBSLG/42.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
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://dx.doi.org/10.1103/PhysRevA.89.052523}}
@article{Loos_2014,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1016/j.physleta.2013.11.045},
File = {/Users/loos/Zotero/storage/BRNDKC4F/40.pdf},
Issn = {03759601},
Journal = {Physics Letters A},
Month = jan,
Number = {4},
Pages = {329--333},
Title = {Exact Wave Functions for Concentric Two-Electron Systems},
Volume = {378},
Year = {2014},
Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.physleta.2013.11.045}}
@article{Loos_2013a,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1063/1.4802589},
File = {/Users/loos/Zotero/storage/5Q2YJGTX/38.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = apr,
Number = {16},
Pages = {164124},
Title = {Uniform Electron Gases. {{I}}. {{Electrons}} on a Ring},
Volume = {138},
Year = {2013},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4802589}}
@article{Loos_2013,
Author = {Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1063/1.4790613},
File = {/Users/loos/Zotero/storage/47LGX76U/37.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
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://dx.doi.org/10.1063/1.4790613}}
@article{Loos_2012c,
Author = {Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1016/j.physleta.2012.05.010},
File = {/Users/loos/Zotero/storage/JUPS4RAD/36.pdf},
Issn = {03759601},
Journal = {Physics Letters A},
Month = may,
Number = {26-27},
Pages = {1997--2000},
Title = {Understanding Excitons Using Spherical Geometry},
Volume = {376},
Year = {2012},
Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.physleta.2012.05.010}}
@article{Loos_2012b,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1002/qua.23155},
File = {/Users/loos/Zotero/storage/PMVR53GF/33.pdf},
Issn = {00207608},
Journal = {Int. J. Quantum Chem.},
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://dx.doi.org/10.1002/qua.23155}}
@article{Loos_2012a,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1080/00268976.2012.679634},
File = {/Users/loos/Zotero/storage/H82N8B89/35.pdf},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Month = oct,
Number = {19-20},
Pages = {2337--2342},
Title = {Harmonically Trapped Jellium},
Volume = {110},
Year = {2012},
Bdsk-Url-1 = {https://dx.doi.org/10.1080/00268976.2012.679634}}
@article{Loos_2012,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1103/PhysRevLett.108.083002},
File = {/Users/loos/Zotero/storage/D5YVLEB5/34.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Month = feb,
Number = {8},
Pages = {083002},
Title = {Exact {{Wave Functions}} of {{Two}}-{{Electron Quantum Rings}}},
Volume = {108},
Year = {2012},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.108.083002}}
@article{Loos_2011b,
Author = {Loos, P. F. and Gill, Peter M. W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-11-20 15:13:47 +0100},
Doi = {10.1063/1.3665393},
File = {/Users/loos/Zotero/storage/R8SHV7JI/31.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
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://dx.doi.org/10.1063/1.3665393}}
@article{Loos_2011a,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1103/PhysRevB.83.233102},
File = {/Users/loos/Zotero/storage/2QNIQXM5/28.pdf},
Issn = {1098-0121, 1550-235X},
Journal = {Phys. Rev. B},
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://dx.doi.org/10.1103/PhysRevB.83.233102}}
@article{Loos_2011,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1103/PhysRevB.84.033103},
File = {/Users/loos/Zotero/storage/NK4SJ24B/29.pdf},
Issn = {1098-0121, 1550-235X},
Journal = {Phys. Rev. B},
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://dx.doi.org/10.1103/PhysRevB.84.033103}}
@article{Loos_2010e,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1080/00268976.2010.508472},
File = {/Users/loos/Zotero/storage/TLWJZ3HQ/25.pdf},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Month = oct,
Number = {19-20},
Pages = {2527--2532},
Title = {Excited States of Spherium},
Volume = {108},
Year = {2010},
Bdsk-Url-1 = {https://dx.doi.org/10.1080/00268976.2010.508472}}
@article{Loos_2010d,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1103/PhysRevLett.105.113001},
File = {/Users/loos/Zotero/storage/I2UH4CU5/26.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
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://dx.doi.org/10.1103/PhysRevLett.105.113001}}
@article{Loos_2010c,
Author = {Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1103/PhysRevA.81.032510},
File = {/Users/loos/Zotero/storage/KJEJ5D77/21.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Month = mar,
Number = {3},
Pages = {032510},
Title = {Hooke's Law Correlation in Two-Electron Systems},
Volume = {81},
Year = {2010},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevA.81.032510}}
@article{Loos_2010b,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1103/PhysRevA.81.052510},
File = {/Users/loos/Zotero/storage/3MZKVWT9/23.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Month = may,
Number = {5},
Pages = {052510},
Title = {Ground State of Two Electrons on Concentric Spheres},
Volume = {81},
Year = {2010},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevA.81.052510}}
@article{Loos_2010a,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1063/1.3455706},
File = {/Users/loos/Zotero/storage/QWSE9HHH/24.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = jun,
Number = {23},
Pages = {234111},
Title = {Correlation Energy of Two Electrons in a Ball},
Volume = {132},
Year = {2010},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.3455706}}
@article{Loos_2010,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1016/j.cplett.2010.09.019},
File = {/Users/loos/Zotero/storage/DJKJNV2H/27.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
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://dx.doi.org/10.1016/j.cplett.2010.09.019}}
@article{Loos_2009c,
Author = {Loos, P. F. and Gill, Peter M. W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-11-20 15:14:21 +0100},
Doi = {10.1103/PhysRevLett.103.123008},
File = {/Users/loos/Zotero/storage/GRFHDW5F/18.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
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://dx.doi.org/10.1103/PhysRevLett.103.123008}}
@article{Loos_2009b,
Author = {Loos, Pierre-Fran{\c c}ois and Dumont, Elise and Laurent, Ad{\`e}le D. and Assfeld, Xavier},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1016/j.cplett.2009.05.041},
File = {/Users/loos/Zotero/storage/QDEXZPUE/16.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
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://dx.doi.org/10.1016/j.cplett.2009.05.041}}
@article{Loos_2009a,
Author = {Loos, P. F. and Gill, Peter M. W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-11-20 15:14:01 +0100},
Doi = {10.1103/PhysRevA.79.062517},
File = {/Users/loos/Zotero/storage/R9N5FN2F/17.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Number = {6},
Pages = {062517},
Title = {Ground state of two electrons on a sphere},
Volume = {79},
Year = {2009},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevA.79.062517}}
@article{Loos_2009,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1063/1.3275519},
File = {/Users/loos/Zotero/storage/E9MV4JCJ/19.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
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://dx.doi.org/10.1063/1.3275519}}
@article{Loos_2008,
Author = {Loos, Pierre-Fran{\c c}ois and Preat, Julien and Laurent, Ad{\`e}le D. and Michaux, Catherine and Jacquemin, Denis and Perp{\`e}te, Eric A. and Assfeld, Xavier},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1021/ct700188w},
File = {/Users/loos/Zotero/storage/LSU72HGK/11.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {Journal of Chemical Theory and Computation},
Month = apr,
Number = {4},
Pages = {637--645},
Shorttitle = {Theoretical {{Investigation}} of the {{Geometries}} and {{UV}}-vis {{Spectra}} of {{Poly}}( $<$span Style="font-Variant},
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://dx.doi.org/10.1021/ct700188w}}
@article{Loos_2007d,
Author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1021/ct6003214},
File = {/Users/loos/Zotero/storage/A9TSDVGQ/6.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {Journal of Chemical Theory and Computation},
Month = may,
Number = {3},
Pages = {1047--1053},
Title = {Self-{{Consistent Strictly Localized Orbitals}}},
Volume = {3},
Year = {2007},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/ct6003214}}
@article{Loos_2007c,
Author = {Loos, P. F. and Fornili, A. and Sironi, M. and Assfeld, X.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-11-20 15:11:58 +0100},
File = {/Users/loos/Zotero/storage/CAHLR8H8/9.pdf},
Journal = {Computing Letters},
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}}
@inproceedings{Loos_2007b,
Author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
Booktitle = {{{AIP Conference Proceedings}}},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +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_2007a,
Author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier and Rivail, Jean-Louis},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +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.},
Month = jun,
Number = {1},
Pages = {165--171},
Title = {Intramolecular Interactions and Cis Peptidic Bonds},
Volume = {118},
Year = {2007},
Bdsk-Url-1 = {https://dx.doi.org/10.1007/s00214-007-0258-x}}
@article{Loos_2007,
Author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1002/qua.21410},
File = {/Users/loos/Zotero/storage/64MPU2ZJ/8.pdf},
Issn = {00207608, 1097461X},
Journal = {Int. J. Quantum Chem.},
Number = {12},
Pages = {2243--2252},
Title = {Core-Ionized and Core-Excited States of Macromolecules},
Volume = {107},
Year = {2007},
Bdsk-Url-1 = {https://dx.doi.org/10.1002/qua.21410}}
@article{Gill_2014,
Author = {Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois and Agboola, Davids},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1063/1.4903984},
File = {/Users/loos/Zotero/storage/YM5Q8ST9/43.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = dec,
Number = {24},
Pages = {244102},
Title = {Basis Functions for Electronic Structure Calculations on Spheres},
Volume = {141},
Year = {2014},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4903984}}
@article{Gill_2012,
Author = {Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1007/s00214-011-1069-7},
File = {/Users/loos/Zotero/storage/A85Y7E9B/32.pdf},
Issn = {1432-881X, 1432-2234},
Journal = {Theor. Chem. Acc.},
Month = jan,
Number = {1},
Pages = {1069},
Title = {Uniform Electron Gases},
Volume = {131},
Year = {2012},
Bdsk-Url-1 = {https://dx.doi.org/10.1007/s00214-011-1069-7}}
@article{Fornili_2006,
Author = {Fornili, Arianna and Loos, Pierre-Fran{\c c}ois and Sironi, Maurizio and Assfeld, Xavier},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1016/j.cplett.2006.06.095},
File = {/Users/loos/Zotero/storage/28RWJAZ8/2.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
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://dx.doi.org/10.1016/j.cplett.2006.06.095}}
@article{Dumont_2010,
Author = {Dumont, {\~A}‰lise and Loos, Pierre-Fran{\~A}\textsection{}ois and Laurent, Ad{\~A}\textasciidieresis{}le D. and Assfeld, Xavier},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1002/qua.22072},
File = {/Users/loos/Zotero/storage/4VG63LZM/20.pdf},
Issn = {00207608, 1097461X},
Journal = {Int. J. Quantum Chem.},
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://dx.doi.org/10.1002/qua.22072}}
@article{Dumont_2009,
Author = {Dumont, {\'E}lise and Laurent, Ad{\`e}le D. and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1021/ct900093h},
File = {/Users/loos/Zotero/storage/DXBEWEYC/15.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {Journal of Chemical Theory and Computation},
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://dx.doi.org/10.1021/ct900093h}}
@article{Dumont_2008b,
Author = {Dumont, Elise and Loos, Pierre-Fran{\c c}ois and Laurent, Ad{\`e}le D. and Assfeld, Xavier},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1021/ct800161m},
File = {/Users/loos/Zotero/storage/AU5GAG48/13.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {Journal of Chemical Theory and Computation},
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://dx.doi.org/10.1021/ct800161m}}
@article{Dumont_2008a,
Author = {Dumont, {\'E}lise and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1021/jp806465e},
File = {/Users/loos/Zotero/storage/5FHSI4FF/14.pdf},
Issn = {1520-6106, 1520-5207},
Journal = {The Journal of Physical Chemistry B},
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://dx.doi.org/10.1021/jp806465e}}
@article{Dumont_2008,
Author = {Dumont, {\'E}lise and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1016/j.cplett.2008.05.010},
File = {/Users/loos/Zotero/storage/5Q5WP253/12.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
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://dx.doi.org/10.1016/j.cplett.2008.05.010}}
@article{Bernard_2013,
Author = {Bernard, Yves A. and Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1080/00268976.2013.811302},
File = {/Users/loos/Zotero/storage/8XRA54GV/39.pdf},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
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://dx.doi.org/10.1080/00268976.2013.811302}}
@incollection{Barca_2018,
Author = {Barca, Giuseppe M.J. and Loos, Pierre-Fran{\c c}ois},
Booktitle = {Advances in {{Quantum Chemistry}}},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1016/bs.aiq.2017.03.004},
File = {/Users/loos/Zotero/storage/JQKXB9RU/58.pdf},
Isbn = {978-0-12-813002-5},
Pages = {147--165},
Publisher = {{Elsevier}},
Title = {Recurrence {{Relations}} for {{Four}}-{{Electron Integrals Over Gaussian Basis Functions}}},
Volume = {76},
Year = {2018},
Bdsk-Url-1 = {https://dx.doi.org/10.1016/bs.aiq.2017.03.004}}
@article{Barca_2017,
Author = {Barca, Giuseppe MJ and Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
File = {/Users/loos/Zotero/storage/DCFUMHWZ/56.pdf},
Journal = {The Journal of chemical physics},
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}}
@article{Barca_2016,
Author = {Barca, Giuseppe M. J. and Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1021/acs.jctc.6b00130},
File = {/Users/loos/Zotero/storage/JS793AVF/49.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {Journal of Chemical Theory and Computation},
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://dx.doi.org/10.1021/acs.jctc.6b00130}}
@article{Ball_2017,
Author = {Ball, Caleb J. and Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1039/C6CP06801D},
File = {/Users/loos/Zotero/storage/7X5YE6WH/52.pdf},
Issn = {1463-9076, 1463-9084},
Journal = {Physical Chemistry Chemical Physics},
Number = {5},
Pages = {3987--3998},
Title = {Molecular Electronic Structure in One-Dimensional {{Coulomb}} Systems},
Volume = {19},
Year = {2017},
Bdsk-Url-1 = {https://dx.doi.org/10.1039/C6CP06801D}}
@article{Ambrosek_2010,
Author = {Ambrosek, David and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier and Daniel, Chantal},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1016/j.jinorgbio.2010.04.002},
File = {/Users/loos/Zotero/storage/WA85FMNN/22.pdf},
Issn = {01620134},
Journal = {Journal of Inorganic Biochemistry},
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://dx.doi.org/10.1016/j.jinorgbio.2010.04.002}}
@article{Agboola_2015,
Author = {Agboola, Davids and Knol, Anneke L. and Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois},
Date-Added = {2018-10-16 10:34:56 +0200},
Date-Modified = {2018-10-16 10:34:56 +0200},
Doi = {10.1063/1.4929353},
File = {/Users/loos/Zotero/storage/YFD785CA/46.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
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://dx.doi.org/10.1063/1.4929353}}
@article{Boggio-Pasqua_2000,
Abstract = {Realistic analytical representations of the twelve lowest singlet and triplet electronic adiabatic potential energy curves of C2 molecule are given in this article. The corresponding electronic states are correlated with C atoms both in their 3P state. A new set of high level MRCI calculations coupled with a double many-body expansion analytical \textregistered{}tting based on the extended Hartree$\pm$Fock approximate correlation energy model have been used in this work. Using RKR data available in the literature, comparison is made between our results and RKR turning points concerning the four lowest singlet states X1Sg1, A1Pu, B1Dg and BH 1Sg1 of C2. The agreement is very satisfying. q 2000 Elsevier Science B.V. All rights reserved.},
Author = {{Boggio-Pasqua}, M. and Voronin, A.I. and Halvick, Ph. and Rayez, J.-C.},
Date-Added = {2018-09-26 14:24:04 +0200},
Date-Modified = {2018-09-26 14:24:04 +0200},
Doi = {10.1016/S0166-1280(00)00442-5},
File = {/Users/loos/Zotero/storage/8BP7KA4E/Boggio-Pasqua et al. - 2000 - Analytical representations of high level ab initio.pdf},
Issn = {01661280},
Journal = {Journal of Molecular Structure: THEOCHEM},
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{Angeli_2010,
Author = {Angeli, Celestino},
Date-Added = {2018-09-26 12:14:22 +0200},
Date-Modified = {2019-01-28 10:14:01 +0100},
Doi = {10.1002/qua.22597},
Issn = {00207608, 1097461X},
Journal = {Int. J. Quantum Chem.},
Pages = {2436--2447},
Title = {An Analysis of the Dynamic {{$\sigma$}} Polarization in the {{V}} State of Ethene},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.22597}}
@article{Sil08,
Author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.},
Date-Added = {2018-09-25 21:37:00 +0200},
Date-Modified = {2018-09-25 21:37:00 +0200},
Journal = {J. Chem. Phys.},
Pages = {104103},
Title = {Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction},
Volume = 129,
Year = 2008}
@article{Angeli_2008,
Author = {C. Angeli},
Date-Added = {2018-09-25 13:54:27 +0200},
Date-Modified = {2018-09-25 13:54:38 +0200},
Journal = {J. Comput. Chem.},
Pages = {1319--1333},
Title = {On the Nature of the π → π∗ Ionic Excited States: The V State of Ethene as a Prototype},
Volume = {30},
Year = {2008}}
@article{Barca_2018a,
Author = {Barca, Giuseppe M. J. and Gilbert, Andrew T. B. and Gill, Peter M. W.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-11-20 15:47:24 +0100},
Doi = {10.1021/acs.jctc.7b00994},
Journal = {J. Chem. Theory Comput.},
Month = mar,
Number = {3},
Pages = {1501},
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 = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-11-20 15:46:58 +0100},
Doi = {10.1021/acs.jctc.7b00963},
Journal = {J. Chem. Theory Comput.},
Number = {1},
Pages = {9},
Title = {Excitation {{Number}}: {{Characterizing Multiply Excited States}}},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00963}}
@article{Dallos_2004,
Author = {Dallos, Michal and Lischka, Hans},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +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{Elliott_2011,
Author = {Elliott, Peter and Goldson, Sharma and Canahui, Chris and Maitra, Neepa T.},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-11-20 14:59:45 +0100},
Doi = {10.1016/j.chemphys.2011.03.020},
File = {/Users/loos/Zotero/storage/U6T3LQ8L/Elliott et al. - 2011 - Perspectives on double-excitations in TDDFT.pdf},
Issn = {03010104},
Journal = {Chem. Phys.},
Number = {1},
Pages = {110},
Title = {Perspectives on double-excitations in {TDDFT}},
Volume = {391},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2011.03.020}}
@article{Paterson_2006,
Author = {Paterson, Martin J. and Christiansen, Ove and Paw\l{}owski, Filip and J\o{}rgensen, Poul and H\"attig, Christof and Helgaker, Trygve and Sa\l{}ek, Pawe\l},
Date-Added = {2018-09-25 13:46:34 +0200},
Date-Modified = {2018-09-25 13:46:34 +0200},
Doi = {10.1063/1.2163874},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = feb,
Number = {5},
Pages = {054322},
Title = {Benchmarking Two-Photon Absorption with {{CC3}} Quadratic Response Theory, and Comparison with Density-Functional Response Theory},
Volume = {124},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2163874}}
@article{Levine_2006a,
Author = {Levine, Benjamin G. and Ko, Chaehyuk and Quenneville, Jason and Mart\'Inez, Todd J.},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1080/00268970500417762},
Journal = {Mol. Phys.},
Month = mar,
Pages = {1039-1051},
Title = {Conical Intersections and Double Excitations in Time-Dependent Density Functional Theory},
Volume = {104},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1080/00268970500417762}}
@article{Nakayama_1998,
Author = {Nakayama, Kenichi and Nakano, Haruyuki and Hirao, Kimihiko},
Date-Added = {2018-09-25 10:46:52 +0200},
Date-Modified = {2018-09-25 10:46:52 +0200},
Doi = {10.1002/(SICI)1097-461X(1998)66:2<157::AID-QUA7>3.0.CO;2-U},
Issn = {0020-7608, 1097-461X},
Journal = {Int. J. Quantum Chem.},
Number = {2},
Pages = {157-175},
Shorttitle = {Theoretical Study of The ?},
Title = {Theoretical Study of the ???* Excited States of Linear Polyenes: {{The}} Energy Gap between {{11Bu}}+ and {{21Ag}}? States and Their Character},
Volume = {66},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1998)66:2%3C157::AID-QUA7%3E3.0.CO;2-U}}
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Author = {Cave, Robert J. and Zhang, Fan and Maitra, Neepa T. and Burke, Kieron},
Date-Added = {2018-09-13 14:05:12 +0000},
Date-Modified = {2018-11-20 14:56:19 +0100},
Doi = {10.1016/j.cplett.2004.03.051},
File = {/Users/loos/Zotero/storage/6L9X6HT4/Cave et al. - 2004 - A dressed TDDFT treatment of the 21Ag states of bu.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Number = {1-3},
Pages = {39},
Title = {A dressed {TDDFT} treatment of the {2 1Ag} states of butadiene and hexatriene},
Volume = {389},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2004.03.051}}
@article{Lange_2018,
Author = {Lange, Malte F. and Berkelbach, Timothy C.},
Date-Added = {2018-09-13 14:05:12 +0000},
Date-Modified = {2018-09-13 14:05:12 +0000},
Doi = {10.1021/acs.jctc.8b00455},
File = {/Users/loos/Zotero/storage/AKMRCRNU/Lange and Berkelbach - 2018 - On the Relation between Equation-of-Motion Coupled.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = aug,
Number = {8},
Pages = {4224-4236},
Title = {On the {{Relation}} between {{Equation}}-of-{{Motion Coupled}}-{{Cluster Theory}} and the {{{\emph{GW}}}} {{Approximation}}},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00455}}
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Author = {P. F. Loos and A. Scemama and A. Blondel and Y. Garniron and M. Caffarel and D. Jacquemin},
Date-Added = {2018-05-10 18:47:27 +0000},
Date-Modified = {2018-11-20 15:11:45 +0100},
Doi = {10.1021/acs.jctc.8b00406},
Journal = {J. Chem. Theory Comput.},
Pages = {4360},
Title = {A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00406}}
@article{Seidl_2018,
Author = {Michael Seidl and Sara Giarrusso and Stefan Vuckovic and Eduardo Fabiano and Paola Gori-Giorgi},
Date-Modified = {2018-11-13 22:51:10 +0100},
Doi = {10.1063/1.5078565},
Journal = {J. Chem. Phys.},
Pages = {241101},
Title = {Communication: Strong-interaction limit of an adiabatic connection in {Hartree--Fock} theory},
Volume = {149},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5078565}}
@article{Mihalka_2017,
Author = {Mih\'alka, Zsuzsanna \'E. and Surj\'an, P\'eter R.},
Date-Modified = {2018-11-13 23:35:53 +0100},
Doi = {10.1103/PhysRevA.96.062106},
Journal = {Phys. Rev. A},
Pages = {062106},
Title = {Analytic-continuation approach to the resummation of divergent series in {Rayleigh-Schr\"odinger} perturbation theory},
Volume = {96},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.96.062106}}
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Author = {{Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, \textit{et al.}}},
Date-Modified = {2018-11-20 15:12:53 +0100},
Doi = {10.1080/00268976.2014.952696},
Journal = {Mol.\ Phys.},
Pages = {184},
Title = {Advances in molecular quantum chemistry contained in the Q-Chem 4 program package},
Volume = {113},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2014.952696}}
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