%% This BibTeX bibliography file was created using BibDesk. %% http://bibdesk.sourceforge.net/ %% Created for Pierre-Francois Loos at 2021-04-06 20:04:18 +0200 %% Saved with string encoding Unicode (UTF-8) @article{Burton_2021, author = {Hugh G. A. Burton and David J. Wales}, date-added = {2021-04-06 20:04:13 +0200}, date-modified = {2021-04-06 20:04:18 +0200}, doi = {10.1021/acs.jctc.0c00772}, journal = {J. Chem. Theory Comput.}, pages = {151}, title = {{Energy Landscapes for Electronic Structure}}, volume = {17}, year = {2021}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.0c00772}} @article{Jake_2018, author = {Jake,Lena C. and Henderson,Thomas M. and Scuseria,Gustavo E.}, date-added = {2021-04-06 20:00:29 +0200}, date-modified = {2021-04-06 20:00:34 +0200}, doi = {10.1063/1.5010929}, journal = {J. Chem. Phys.}, number = {2}, pages = {024109}, title = {Hartree--Fock symmetry breaking around conical intersections}, volume = {148}, year = {2018}, Bdsk-Url-1 = {https://doi.org/10.1063/1.5010929}} @article{Henderson_2018, author = {Henderson, Thomas M. and Jim{\'e}nez-Hoyos, Carlos A. and Scuseria, Gustavo E.}, date-added = {2021-04-06 20:00:07 +0200}, date-modified = {2021-04-06 20:00:16 +0200}, doi = {10.1021/acs.jctc.7b01016}, journal = {J. Chem. Theory Comput.}, number = {2}, pages = {649-659}, title = {Magnetic Structure of Density Matrices}, volume = {14}, year = {2018}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b01016}} @inbook{Stuber_2003, address = {Dordrecht}, author = {Stuber, J and Paldus, J}, booktitle = {Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olov L\"{o}wdin}, date-added = {2021-04-06 19:57:05 +0200}, date-modified = {2021-04-06 19:57:09 +0200}, editor = {Br\"{a}ndas, E J and Kryachko, E S}, pages = {67}, publisher = {Kluwer Academic}, title = {{Symmetry Breaking in the Independent Particle Model}}, volume = {1}, year = {2003}} @article{Matthews_2020, author = {Matthews,Devin A. and Cheng,Lan and Harding,Michael E. and Lipparini,Filippo and Stopkowicz,Stella and Jagau,Thomas-C. and Szalay,P{\'e}ter G. and Gauss,J{\"u}rgen and Stanton,John F.}, date-added = {2021-04-05 21:46:31 +0200}, date-modified = {2021-04-05 21:47:40 +0200}, doi = {10.1063/5.0004837}, journal = {J. Chem. Phys.}, number = {21}, pages = {214108}, title = {Coupled-Cluster Techniques for Computational Chemistry: The CFOUR Program Package}, volume = {152}, year = {2020}, Bdsk-Url-1 = {https://doi.org/10.1063/5.0004837}} @book{HartshorneBook, author = {R. Hartshorne}, date-added = {2021-01-09 21:43:20 +0100}, date-modified = {2021-01-09 21:43:52 +0100}, edition = {1st}, publisher = {Springer-Verlag}, title = {Algebraic Geometry}, year = {1977}} @article{Kollmar_2003, author = {Kollmar,Christian and He{\ss},Bernd A.}, date-added = {2021-01-07 13:23:38 +0100}, date-modified = {2021-01-09 22:11:32 +0100}, doi = {10.1063/1.1590635}, journal = {J. Chem. Phys.}, number = {9}, pages = {4655-4661}, title = {A new approach to density matrix functional theory}, volume = {119}, year = {2003}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1590635}} @article{Couty_1997, author = {Couty, Marc and Hall, Michael B.}, date-added = {2021-01-07 13:23:07 +0100}, date-modified = {2021-01-09 22:11:05 +0100}, doi = {10.1021/jp963953l}, journal = {J. Phys. Chem. A}, number = {37}, pages = {6936-6944}, title = {Generalized Molecular Orbital Theory II}, volume = {101}, year = {1997}, Bdsk-Url-1 = {https://doi.org/10.1021/jp963953l}} @article{Kowalski_2001, author = {Kowalski, K. and Piecuch, P.}, date-added = {2021-01-07 11:30:50 +0100}, date-modified = {2021-01-07 11:30:50 +0100}, journal = {J. Chem. Phys.}, pages = {643--651}, title = {The Active-Space Equation-of-Motion Coupled-Cluster Methods for Excited Electronic States: Full EOMCCSDt}, volume = {115}, year = {2001}} @article{Kallay_2003, author = {K{\'a}llay,Mih{\'a}ly and Gauss,J{\"u}rgen and Szalay,P{\'e}ter G.}, date-added = {2021-01-07 11:30:18 +0100}, date-modified = {2021-01-07 11:30:18 +0100}, doi = {10.1063/1.1589003}, eprint = {https://doi.org/10.1063/1.1589003}, journal = {J. Chem. Phys.}, pages = {2991--3004}, title = {Analytic First Derivatives for General Coupled-Cluster and Configuration Interaction Models}, volume = {119}, year = {2003}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1589003}} @article{Kallay_2004, author = {K{\'a}llay, Mih{\'a}ly and Gauss, J{\"u}rgen}, date-added = {2021-01-07 11:30:18 +0100}, date-modified = {2021-01-07 11:30:18 +0100}, doi = {http://dx.doi.org/10.1063/1.1805494}, journal = {J. Chem. Phys.}, pages = {9257-9269}, title = {Calculation of Excited-State Properties Using General Coupled-Cluster and Configuration-Interaction Models}, volume = {121}, year = {2004}, Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/121/19/10.1063/1.1805494}, Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1805494}} @article{Kucharski_1991, author = {Kucharski, Stanislaw A. and Bartlett, Rodney J.}, date-added = {2021-01-07 11:30:06 +0100}, date-modified = {2021-01-07 11:30:06 +0100}, day = {01}, doi = {10.1007/BF01117419}, issn = {1432-2234}, journal = {Theor. Chim. Acta}, pages = {387--405}, title = {Recursive Intermediate Factorization and Complete Computational Linearization of the Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Equations}, volume = {80}, year = {1991}, Bdsk-Url-1 = {https://doi.org/10.1007/BF01117419}} @article{Kucharski_1992, author = {Kucharski, S. A. and Bartlett, R. J.}, date-added = {2021-01-07 11:30:06 +0100}, date-modified = {2021-01-07 11:30:06 +0100}, doi = {10.1063/1.463930}, journal = {J. Chem. Phys.}, pages = {4282}, title = {The Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Method}, volume = {97}, year = {1992}, Bdsk-Url-1 = {https://doi.org/10.1063/1.463930}} @article{Kucharski_2001, author = {Stanis{\l}aw A. Kucharski and Marta W{\l}och and Monika Musia{\l} and Rodney J. Bartlett}, date-added = {2021-01-07 11:30:06 +0100}, date-modified = {2021-01-09 22:09:37 +0100}, doi = {10.1063/1.1416173}, journal = {J. Chem. Phys.}, pages = {8263-8266}, title = {Coupled-Cluster Theory for Excited Electronic States: The Full Equation-Of-Motion Coupled-Cluster Single, Double, and Triple Excitation Method}, volume = {115}, year = {2001}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1416173}} @article{Christiansen_1991, author = {P. A. Christiansen}, date-added = {2021-01-07 11:29:49 +0100}, date-modified = {2021-01-07 11:29:49 +0100}, doi = {10.1063/1.461491}, journal = {J. Chem. Phys.}, pages = {361-363}, title = {Relativistic effective potentials in transition metal quantum Monte Carlo simulations}, volume = {95}, year = {1991}, Bdsk-Url-1 = {https://doi.org/10.1063/1.461491}, Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.461491}} @article{Christiansen_1995, author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen}, date-added = {2021-01-07 11:29:49 +0100}, date-modified = {2021-01-07 11:29:49 +0100}, doi = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, pages = {409--418}, title = {The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2}, url = {http://www.sciencedirect.com/science/article/pii/000926149500841Q}, volume = {243}, year = {1995}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149500841Q}, Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}} @article{Christiansen_1995a, author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen}, date-added = {2021-01-07 11:29:49 +0100}, date-modified = {2021-01-07 11:29:49 +0100}, doi = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, pages = {409--418}, title = {The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2}, volume = {243}, year = {1995}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149500841Q}, Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}} @article{Christiansen_1996, author = {Christiansen, Ove and Olsen, Jeppe and J{\o}rgensen, Poul and Koch, Henrik and Malmqvist, Per-{\AA}ke}, date-added = {2021-01-07 11:29:49 +0100}, date-modified = {2021-01-09 22:06:27 +0100}, doi = {10.1016/0009-2614(96)00974-8}, file = {/home/antoinem/Zotero/storage/DDNQQ827/0009261496009748.html}, journal = {Chem. Phys. Lett.}, pages = {369--378}, title = {On the Inherent Divergence in the {{M\o ller}}-{{Plesset}} Series. {{The}} Neon Atom \textemdash{} a Test Case}, volume = {261}, year = {1996}, Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(96)00974-8}} @article{Christiansen_1996b, author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen}, date-added = {2021-01-07 11:29:49 +0100}, date-modified = {2021-01-07 11:29:49 +0100}, doi = {10.1063/1.472007}, eprint = {http://dx.doi.org/10.1063/1.472007}, journal = {J. Chem. Phys.}, pages = {1451--1459}, title = {Perturbative Triple Excitation Corrections to Coupled Cluster Singles and Doubles Excitation Energies}, volume = {105}, year = {1996}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.472007}} @article{Christiansen_1998a, author = {Christiansen, Ove and Stanton, John F. and Gauss, J\"urgen}, date-added = {2021-01-07 11:29:49 +0100}, date-modified = {2021-01-07 11:29:49 +0100}, doi = {10.1063/1.475801}, issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, language = {en}, pages = {3987-4001}, title = {A Coupled Cluster Study of the 1 {{1A1g}} and 1 {{1B2u}} States of Benzene}, volume = {108}, year = {1998}, Bdsk-Url-1 = {https://doi.org/10.1063/1.475801}} @article{Christiansen_1998b, abstract = {Abstract It is demonstrated that frequency-dependent response functions can conveniently be derived from the time-averaged quasienergy. The variational criteria for the quasienergy determines the time-evolution of the wave-function parameters and the time-averaged time-dependent Hellmann--Feynman theorem allows an identification of response functions as derivatives of the quasienergy. The quasienergy therefore plays the same role as the usual energy in time-independent theory, and the same techniques can be used to obtain computationally tractable expressions for response properties, as for energy derivatives in time-independent theory. This includes the use of the variational Lagrangian technique for obtaining expressions for molecular properties in accord with the 2n+1 and 2n+2 rules. The derivation of frequency-dependent response properties becomes a simple extension of variational perturbation theory to a Fourier component variational perturbation theory. The generality and simplicity of this approach are illustrated by derivation of linear and higher-order response functions for both exact and approximate wave functions and for both variational and nonvariational wave functions. Examples of approximate models discussed in this article are coupled-cluster, self-consistent field, and second-order M{\o}ller--Plesset perturbation theory. A discussion of symmetry properties of the response functions and their relation to molecular properties is also given, with special attention to the calculation of transition- and excited-state properties. {\copyright} 1998 John Wiley \& Sons, Inc. Int J Quant Chem 68: 1--52, 1998}, author = {Christiansen, Ove and J{\o}rgensen, Poul and H\"attig, Christof}, date-added = {2021-01-07 11:29:49 +0100}, date-modified = {2021-01-07 11:29:49 +0100}, doi = {10.1002/(SICI)1097-461X(1998)68:1<1::AID-QUA1>3.0.CO;2-Z}, eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/%28SICI%291097-461X%281998%2968%3A1%3C1%3A%3AAID-QUA1%3E3.0.CO%3B2-Z}, journal = {Int. J. Quantum Chem.}, pages = {1--52}, title = {Response Functions from Fourier Component Variational Perturbation Theory Applied to a Time-Averaged Quasienergy}, volume = {68}, year = {1998}, Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/%28SICI%291097-461X%281998%2968%3A1%3C1%3A%3AAID-QUA1%3E3.0.CO%3B2-Z}, Bdsk-Url-2 = {https://doi.org/10.1002/(SICI)1097-461X(1998)68:1%3C1::AID-QUA1%3E3.0.CO;2-Z}} @article{Scuseria_1986, author = {G. E. Scuseria and T. J. Lee and H. F. {Schaefer III}}, date-added = {2021-01-06 22:06:51 +0100}, date-modified = {2021-01-06 22:06:51 +0100}, doi = {10.1016/0009-2614(86)80461-4}, journal = {Chem. Phys. Lett.}, pages = {236--239}, title = {Accelerating the convergence of the coupled-cluster approach: The use of the DIIS method}, volume = {130}, year = {1986}, Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(86)80461-4}} @article{Pulay_1980, author = {Pulay, P{\'e}ter}, date-added = {2021-01-06 22:06:41 +0100}, date-modified = {2021-01-06 22:06:41 +0100}, doi = {10.1016/0009-2614(80)80396-4}, issn = {00092614}, journal = {Chem. Phys. Lett.}, language = {en}, pages = {393--398}, title = {Convergence Acceleration of Iterative Sequences. the Case of Scf Iteration}, volume = {73}, year = {1980}, Bdsk-Url-1 = {https://dx.doi.org/10.1016/0009-2614(80)80396-4}} @article{Pulay_1982, author = {Pulay, P.}, date-added = {2021-01-06 22:06:41 +0100}, date-modified = {2021-01-06 22:06:41 +0100}, doi = {10.1002/jcc.540030413}, issn = {0192-8651, 1096-987X}, journal = {J. Comput. Chem.}, language = {en}, pages = {556--560}, title = {{{ImprovedSCF}} Convergence Acceleration}, volume = {3}, year = {1982}, Bdsk-Url-1 = {https://dx.doi.org/10.1002/jcc.540030413}} @article{Monkhorst_1977, abstract = {Abstract The cluster-expansion approach to the correlation problem, pioneered by Cocster, K{\"u}mmel, Cizek and Paldus, is extended to calculation of static and dynamic properties of many-fermion systems. Linear, inhomogeneous equations are obtained for properties of any order. A time-dependent formulation gives frequency-dependent properties, yielding excitation energies, transition probabilities, and (possibly) life times reminiscent of Green's function methods.}, author = {Monkhorst, Hendrik J.}, date-added = {2021-01-06 21:36:38 +0100}, date-modified = {2021-01-07 14:26:26 +0100}, doi = {https://doi.org/10.1002/qua.560120850}, journal = {Int. J. Quantum Chem.}, pages = {421-432}, title = {Calculation of properties with the coupled-cluster method}, volume = {12}, year = {1977}, Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.560120850}, Bdsk-Url-2 = {https://doi.org/10.1002/qua.560120850}} @article{Hait_2020, author = {Hait, Diptarka and Head-Gordon, Martin}, date-added = {2021-01-06 17:38:23 +0100}, date-modified = {2021-01-09 22:09:58 +0100}, doi = {10.1021/acs.jctc.9b01127}, journal = {J. Chem. Theory Comput.}, number = {3}, pages = {1699-1710}, title = {Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory}, volume = {16}, year = {2020}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b01127}} @article{Levi_2020b, abstract = {A direct optimization method for obtaining excited electronic states using density functionals is presented. It involves selective convergence on saddle points on the energy surface representing the variation of the energy as a function of the electronic degrees of freedom{,} thereby avoiding convergence to a minimum and corresponding variational collapse to the ground electronic state. The method is based on an exponential transformation of the molecular orbitals{,} making it possible to use efficient quasi-Newton optimization approaches. Direct convergence on a target nth-order saddle point is guided by an appropriate preconditioner for the optimization as well as the maximum overlap method. Results of benchmark calculations of 52 excited states of molecules indicate that the method is more robust than a standard self-consistent field (SCF) approach especially when degenerate or quasi-degenerate orbitals are involved. The method can overcome challenges arising from rearrangement of closely spaced orbitals in a charge-transfer excitation of the nitrobenzene molecule{,} a case where the SCF fails to converge. The formulation of the method is general and can be applied to non-unitary invariant functionals{,} such as self-interaction corrected functionals.}, author = {Levi, Gianluca and Ivanov, Aleksei V. and J{\'o}nsson, Hannes}, date-added = {2021-01-06 17:31:16 +0100}, date-modified = {2021-01-09 22:10:20 +0100}, doi = {10.1039/D0FD00064G}, journal = {Faraday Discuss.}, pages = {448-466}, title = {Variational calculations of excited states via direct optimization of the orbitals in DFT}, volume = {224}, year = {2020}, Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0FD00064G}} @article{Levi_2020a, author = {Levi, Gianluca and Ivanov, Aleksei V. and J{\'o}nsson, Hannes}, date-added = {2021-01-06 17:30:14 +0100}, date-modified = {2021-01-09 22:10:13 +0100}, doi = {10.1021/acs.jctc.0c00597}, journal = {J. Chem. Theory Comput.}, number = {11}, pages = {6968-6982}, title = {Variational Density Functional Calculations of Excited States via Direct Optimization}, volume = {16}, year = {2020}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.0c00597}} @article{Koch_1994, author = {Koch,Henrik and Kobayashi,Rika and Sanchez de Mer{\'a}s,Alfredo and Jorgensen, Poul}, date-added = {2021-01-06 15:04:55 +0100}, date-modified = {2021-01-09 22:08:53 +0100}, doi = {10.1063/1.466321}, journal = {J. Chem. Phys.}, pages = {4393-4400}, title = {Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function}, volume = {100}, year = {1994}, Bdsk-Url-1 = {https://doi.org/10.1063/1.466321}} @article{Rowe_1968, author = {Rowe, D. J.}, date-added = {2021-01-06 15:03:22 +0100}, date-modified = {2021-01-09 22:07:33 +0100}, doi = {10.1103/RevModPhys.40.153}, journal = {Rev. Mod. Phys.}, numpages = {0}, pages = {153--166}, publisher = {American Physical Society}, title = {Equations-of-Motion Method and the Extended Shell Model}, volume = {40}, year = {1968}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/RevModPhys.40.153}, Bdsk-Url-2 = {https://doi.org/10.1103/RevModPhys.40.153}} @article{Bartlett_1978, abstract = {Abstract Many-body (diagrammatic) perturbation theory (MBPT), coupled-pair many-electron theory (CPMET), and configuration interaction (CI) are investigated with particular emphasis on the importance of quadruple excitations in correlation theories. These different methods are used to obtain single, double, and quadruple excitation contributions to the correlation energy for a series of molecules including CO2, HCN, N2, CO, BH3, and NH3. It is demonstrated that the sum of double and quadruple excitation diagrams through fourth-order perturbation theory is usually quite close to the CPMET result for these molecules at equilibrium geometries. The superior reliability of the CPMET model as a function of internuclear separation is illustrated by studying the 1∑ potential curve of Be2. This molecule violates the assumption common to nondegenerate perturbation theory that only a single reference function is important and this causes improper behavior of the potential curve as a function of R. This is resolved once the quadruple excitation terms are fully included by CPMET.}, author = {Bartlett, Rodney J. and Purvis, George D.}, date-added = {2021-01-06 09:35:30 +0100}, date-modified = {2021-01-09 22:05:48 +0100}, doi = {https://doi.org/10.1002/qua.560140504}, journal = {Int. J. Quantum Chem.}, number = {5}, pages = {561-581}, title = {Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem}, volume = {14}, year = {1978}, Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.560140504}, Bdsk-Url-2 = {https://doi.org/10.1002/qua.560140504}} @article{Paldus_1972, author = {Paldus, J. and \ifmmode \check{C}\else \v{C}\fi{}\'{\i}\ifmmode \check{z}\else \v{z}\fi{}ek, J. and Shavitt, I.}, date-added = {2021-01-06 09:34:23 +0100}, date-modified = {2021-01-06 09:34:29 +0100}, doi = {10.1103/PhysRevA.5.50}, issue = {1}, journal = {Phys. Rev. A}, month = {Jan}, numpages = {0}, pages = {50--67}, publisher = {American Physical Society}, title = {Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B${\mathrm{H}}_{3}$ Molecule}, url = {https://link.aps.org/doi/10.1103/PhysRevA.5.50}, volume = {5}, year = {1972}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.5.50}, Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.5.50}} @article{Abrams_2005, author = {Abrams, Micah L. and Sherrill, C. David}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1016/j.cplett.2005.06.107}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, month = {Aug}, number = {1-3}, pages = {121--124}, publisher = {Elsevier BV}, title = {Important configurations in configuration interaction and coupled-cluster wave functions}, url = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}, volume = {412}, year = {2005}, Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2005.06.107}} @article{Adamo_2013, author = {Adamo, C. and Jacquemin, D.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1039/C2CS35394F}, journal = {Chem. Soc. Rev.}, pages = {845--856}, title = {The calculations of Excited-State Properties with Time-Dependent Density Functional Theory}, volume = {42}, year = {2013}, Bdsk-Url-1 = {https://doi.org/10.1039/C2CS35394F}} @article{Agboola_2015, author = {Agboola, Davids and Knol, Anneke L. and Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, 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{Alam_2016, author = {Alam, Md. Mehboob and Knecht, Stefan and Fromager, Emmanuel}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1103/PhysRevA.94.012511}, file = {/Users/loos/Zotero/storage/33GM5I2K/Alam et al. - 2016 - Ghost-interaction correction in ensemble density-f.pdf}, issn = {2469-9926, 2469-9934}, journal = {Phys. Rev. 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Phys.}, number = {18}, pages = {184111}, title = {Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids---A case study in diamond}, volume = {153}, year = {2020}, Bdsk-Url-1 = {https://doi.org/10.1063/5.0021036}} @article{Benda_2017, author = {Benda, Zsuzsanna and Jagau, Thomas-C.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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}} @article{Benda_2018, author = {Z. Benda and T-C. Jagau}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/acs.jpclett.8b03228}, journal = {J. Phys. Chem. Lett.}, pages = {6978}, title = {{Locating Exceptional Points on Multidimensional Complex-Valued Potential Energy Surfaces}}, volume = {9}, year = {2018}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b03228}} @article{Bender_1969, author = {Bender, Charles F. and Davidson, Ernest R.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1103/physrev.183.23}, issn = {0031-899X}, journal = {Phys. Rev.}, month = {Jul}, number = {1}, pages = {23--30}, publisher = {American Physical Society (APS)}, url = {http://dx.doi.org/10.1103/physrev.183.23}, volume = {183}, year = {1969}, Bdsk-Url-1 = {http://dx.doi.org/10.1103/physrev.183.23}} @article{Bender_1998, author = {Carl M. Bender and Stefan Boettcher}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1103/PhysRevLett.80.5243}, journal = {Phys. Rev. Lett.}, pages = {5243}, title = {Real Spectra in {non-Hermitian Hamiltonians} Having {{PT}} Symmetry}, volume = {80}, year = {1998}, Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.80.5243}} @article{Bender_1999, author = {Bender, Carl M. and Boettcher, Stefan and Meisinger, Peter N.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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}} @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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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_2002a, author = {Bender, Carl M. and Brody, Dorje C. and Jones, Hugh F.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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}, title = {Complex {{Extension}} of {{Quantum Mechanics}}}, volume = {89}, year = {2002}, Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.270401}} @article{Bender_2003, author = {Bender, Carl M. and Brody, Dorje C. and Jones, Hugh F.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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_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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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 {{Script C}} Operator in {{Script PScript T}}-Symmetric Quantum Theories}, volume = {37}, year = {2004}, Bdsk-Url-1 = {https://doi.org/10.1088/0305-4470/37/43/009}} @article{Bender_2005, author = {Bender, Carl M}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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 𝒫𝒯-Symmetric Quantum Theory}, volume = {46}, year = {2005}, Bdsk-Url-1 = {https://doi.org/10.1080/00107500072632}} @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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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_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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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_2007a, author = {Bender, Carl M. and Brody, Dorje C. and Jones, Hugh F. and Meister, Bernhard K.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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}, title = {Faster than {{Hermitian Quantum Mechanics}}}, volume = {98}, year = {2007}, Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.98.040403}} @article{Bender_2008, author = {Bender, Carl M and Brody, Dorje C and Hook, Daniel W}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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_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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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_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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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_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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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 = {{{{\emph{PT}}}} -Symmetric Quantum Theory}, volume = {631}, year = {2015}, Bdsk-Url-1 = {https://doi.org/10.1088/1742-6596/631/1/012002}} @article{Bender_2016, author = {Bender, Carl M.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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_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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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}, 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}} @book{BenderBook, author = {C. M. Bender and S. A. Orszag}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, publisher = {Springer}, title = {Advanced Mathematical Methods for Scientists and Engineers: Asymptotics Methods and Perturbation Theory}, year = {1978}} @book{BenderPTBook, author = {C. M. Bender}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, publisher = {World Scientific}, title = {{{\cal PT}}-Symmetry in Quantum and Classical Physics}, year = {2019}} @article{Benedict_1998, author = {Benedict, Lorin X. and Shirley, Eric L. and Bohn, Robert B.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1103/PhysRevLett.80.4514}, issue = {20}, journal = {Phys. Rev. Lett.}, month = {May}, numpages = {0}, pages = {4514--4517}, publisher = {American Physical Society}, title = {Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation}, url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4514}, volume = {80}, year = {1998}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4514}, Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.80.4514}} @article{Berge_s_2008, author = {Berg{\`e}s, Jacqueline and Varmenot, Nicolas and Scemama, Anthony and Abedinzadeh, Zohreh and Bobrowski, Krzysztof}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/jp711944v}, issn = {1520-5215}, journal = {J. Phys. Chem. A}, month = {Jul}, number = {30}, pages = {7015--7026}, publisher = {American Chemical Society (ACS)}, title = {Energies, Stability and Structure Properties of Radicals Derived from Organic Sulfides Containing an Acetyl Group after the*OH Attack: ab Initio and DFT Calculations vs Experiment}, url = {http://dx.doi.org/10.1021/jp711944v}, volume = {112}, year = {2008}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp711944v}} @article{Berger_2021, author = {A. Berger and P. F. Loos and P. Romaniello}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/acs.jctc.0c00896}, journal = {J. Chem. Theory Comput.}, title = {Potential energy surfaces without unphysical discontinuities: the Coulomb-hole plus screened exchange approach}, year = {in press}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.0c00896}} @article{Bernard_2012, author = {Bernard,Yves A. and Shao,Yihan and Krylov,Anna I.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.4714499}, journal = {J. Chem. Phys.}, number = {20}, pages = {204103}, title = {General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks}, volume = {136}, year = {2012}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4714499}} @article{Bernard_2013, author = {Bernard, Yves A. and Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, 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}} @article{Bernardi_1990, author = {Bernardi, Fernando and De, Sushovan and Olivucci, Massimo and Robb, Michael A.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/ja00161a013}, issn = {0002-7863}, journal = {Journal of the American Chemical Society}, month = feb, number = {5}, pages = {1737-1744}, shorttitle = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions}, title = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions: Evidence for Real Conical Intersections}, volume = {112}, year = {1990}, Bdsk-Url-1 = {https://doi.org/10.1021/ja00161a013}} @article{Bernardi_1996, author = {Bernardi, Fernando and Olivucci, Massimo and Robb, Michael A.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1039/cs9962500321}, issn = {0306-0012, 1460-4744}, journal = {Chemical Society Reviews}, number = {5}, pages = {321}, title = {Potential Energy Surface Crossings in Organic Photochemistry}, volume = {25}, year = {1996}, Bdsk-Url-1 = {https://doi.org/10.1039/cs9962500321}} @article{Berry_1984, author = {M. 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P. and Bender, Carl M.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1103/PhysRevA.97.032128}, file = {/Users/loos/Zotero/storage/EUJFQ9HA/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}, 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{Beygi_2018a, author = {Beygi, Alireza and Klevansky, S. P. and Bender, Carl M.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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}, 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{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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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{Blase_2016, author = {Blase, Xavier and Boulanger, Paul and Bruneval, Fabien and Fernandez-Serra, Marivi and Duchemin, Ivan}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.4940139}, file = {/Users/loos/Zotero/storage/LWI3LN6F/Blase_2016.pdf}, issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, month = jan, number = {3}, pages = {034109}, title = {{{{\emph{GW}}}} and {{Bethe}}-{{Salpeter}} Study of Small Water Clusters}, volume = {144}, year = {2016}, Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4940139}} @article{Blase_2018, author = {Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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{Blase_2020, author = {Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis and Loos, Pierre-Fran{\c c}ois}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/acs.jpclett.0c01875}, journal = {J. Phys. Chem. Lett.}, number = {17}, pages = {7371-7382}, title = {The Bethe--Salpeter Equation Formalism: From Physics to Chemistry}, volume = {11}, year = {2020}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.0c01875}} @article{Blunt_2015, author = {Blunt, N. S. and Smart, Simon D. and Booth, George H. and Alavi, Ali}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.4932595}, issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, month = oct, number = {13}, pages = {134117}, title = {An Excited-State Approach within Full Configuration Interaction Quantum {{Monte Carlo}}}, volume = {143}, year = {2015}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4932595}} @article{Blunt_2017, author = {Blunt, N. S. and Neuscamman, Eric}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.4998197}, issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, month = nov, number = {19}, pages = {194101}, shorttitle = {Charge-Transfer Excited States}, title = {Charge-Transfer Excited States: {{Seeking}} a Balanced and Efficient Wave Function Ansatz in Variational {{Monte Carlo}}}, volume = {147}, year = {2017}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4998197}} @article{Blunt_2018, author = {N. S. Blunt}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.5037923}, journal = {J. Chem. Phys.}, pages = {221101}, title = {An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo}, volume = {148}, year = {2018}, Bdsk-Url-1 = {https://doi.org/10.1063/1.5037923}} @article{Boggio-Pasqua_2000, abstract = {Realistic analytical representations of the twelve lowest singlet and triplet electronic adiabatic potential energy curves of C2 molecule are given in this article. The corresponding electronic states are correlated with C atoms both in their 3P state. A new set of high level MRCI calculations coupled with a double many-body expansion analytical \textregistered{}tting based on the extended Hartree$\pm$Fock approximate correlation energy model have been used in this work. Using RKR data available in the literature, comparison is made between our results and RKR turning points concerning the four lowest singlet states X1Sg1, A1Pu, B1Dg and BH 1Sg1 of C2. The agreement is very satisfying. q 2000 Elsevier Science B.V. All rights reserved.}, author = {{Boggio-Pasqua}, M. and Voronin, A.I. and Halvick, Ph. and Rayez, J.-C.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, 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{Boggio-Pasqua_2004, author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Klene, Michael and Robb, Michael A.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.1690756}, issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, month = may, number = {17}, pages = {7849-7860}, title = {A Computational Strategy for Geometry Optimization of Ionic and Covalent Excited States, Applied to Butadiene and Hexatriene}, volume = {120}, year = {2004}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1690756}} @article{Boggio-Pasqua_2007, author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Robb, Michael A.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/jo070452v}, issn = {0022-3263, 1520-6904}, journal = {J. Org. Chem.}, month = jun, number = {12}, pages = {4497-4503}, title = {Toward a {{Mechanistic Understanding}} of the {{Photochromism}} of {{Dimethyldihydropyrenes}}}, volume = {72}, year = {2007}, Bdsk-Url-1 = {https://doi.org/10.1021/jo070452v}} @article{Bomble_2004, author = {Bomble, Yannick J. and Sattelmeyer, Kurt W. and Stanton, John F. and Gauss, J\"urgen}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.1780159}, issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, month = sep, number = {11}, pages = {5236-5240}, title = {On the Vertical Excitation Energy of Cyclopentadiene}, volume = {121}, year = {2004}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1780159}} @article{Booth_2009, author = {Booth, George H. and Thom, Alex J. W. and Alavi, Ali}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.3193710}, file = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/2MNQC3DS/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.pdf:application/pdf;JChemPhys_131_054106.pdf:/home/scemama/Dropbox/Zotero/storage/AYB9I4U9/JChemPhys_131_054106.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/U56UGSZM/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.html:text/html}, issn = {0021-9606}, journal = {J. Chem. Phys.}, month = aug, number = {5}, pages = {054106}, shorttitle = {Fermion {Monte} {Carlo} without fixed nodes}, title = {Fermion {Monte} {Carlo} without fixed nodes: {A} game of life, death, and annihilation in {Slater} determinant space}, url = {http://aip.scitation.org/doi/full/10.1063/1.3193710}, urldate = {2017-11-13}, volume = {131}, year = {2009}, Bdsk-Url-1 = {http://aip.scitation.org/doi/full/10.1063/1.3193710}, Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3193710}} @article{Booth_2011, author = {Booth, George H. and Cleland, Deidre and Thom, Alex J. W. and Alavi, Ali}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.3624383}, issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, month = aug, number = {8}, pages = {084104}, shorttitle = {Breaking the Carbon Dimer}, title = {Breaking the Carbon Dimer: {{The}} Challenges of Multiple Bond Dissociation with Full Configuration Interaction Quantum {{Monte Carlo}} Methods}, volume = {135}, year = {2011}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3624383}} @article{Borgoo_2015, abstract = {This expression gives the difference between an excitation energy E1 - E0 and the corresponding Kohn\textendash{}Sham orbital energy difference $\epsilon$1 - $\epsilon$0 as a partial derivative of the exchange-correlation energy of an ensemble of states Exc,w[$\rho$]. Through Lieb maximisation, on input full-CI density functions, the exchange-correlation energy is evaluated accurately and the partial derivative is evaluated numerically using finite difference. The equality is studied numerically for different geometries of the H2 molecule and different ensemble weights. We explore the adiabatic connection for the ensemble exchange-correlation energy. The latter may prove useful when modelling the unknown weight dependence of the exchange-correlation energy.}, address = {Athens, Greece}, author = {Borgoo, Alex and Teale, Andy M. and Helgaker, Trygve}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.4938857}, file = {/Users/loos/Zotero/storage/HRM8DPU6/Borgoo et al. - 2015 - Excitation energies from ensemble DFT.pdf}, journal = {AIP Conf. Proc.}, pages = {090049}, title = {Excitation Energies from Ensemble {{DFT}}}, volume = {1702}, year = {2015}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4938857}} @article{Boschen_2014, author = {Boschen, Jeffery S. and Theis, Daniel and Ruedenberg, Klaus and Windus, Theresa L.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1007/s00214-013-1425-x}, issn = {1432-881X, 1432-2234}, journal = {Theor. Chem. Acc.}, month = feb, number = {2}, title = {Accurate Ab Initio Potential Energy Curves and Spectroscopic Properties of the Four Lowest Singlet States of {{C2}}}, volume = {133}, year = {2014}, Bdsk-Url-1 = {https://doi.org/10.1007/s00214-013-1425-x}} @article{Bouabca_2009, author = {Bouab{\c c}a, Thomas and Ben Amor, Nadia and Maynau, Daniel and Caffarel, Michel}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.3086023}, file = {/Users/loos/Zotero/storage/3KDG45R5/Bouab{\c c}a et al. - 2009 - A study of the fixed-node error in quantum Monte C.pdf}, issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, month = mar, number = {11}, pages = {114107}, shorttitle = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions}, title = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions: {{The}} Case of the Singlet N$\rightarrow\pi{_\ast}$ ({{CO}}) Transition of the Acrolein}, volume = {130}, year = {2009}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3086023}} @article{Boulanger_2014, author = {Boulanger, Paul and Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/ct401101u}, journal = {J. Chem. Theory Comput.}, number = {3}, pages = {1212--1218}, title = {Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach}, volume = {10}, year = {2014}, Bdsk-Url-1 = {https://doi.org/10.1021/ct401101u}} @incollection{Bressanini_2001, author = {D. Bressanini and D. M. Ceperley and P. Reynolds}, booktitle = {Recent Advances in Quantum Monte Carlo Methods}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, editor = {W. A. {Lester Jr.} and S. M. Rothstein and S. Tanaka}, publisher = {World Scientfic}, title = {What do we know about wave function nodes?}, volume = {2}, year = {2001}} @article{Bressanini_2005a, author = {D. Bressanini and P. J. Reynolds}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, journal = {Phys. Rev. Lett.}, pages = {110201}, title = {Unexpected Symmetry in the Nodal Structure of the He Atom}, volume = {95}, year = {2005}} @article{Bressanini_2005b, author = {D. Bressanini and G. Morosi and S. Tarasco}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, journal = {J. Chem. Phys.}, pages = {204109}, title = {An investigation of nodal structures and the construction of trial wave functions}, volume = {123}, year = {2005}} @article{Bressanini_2008, author = {D. Bressanini and G. Morosi}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, journal = {J. Chem. Phys.}, pages = {054103}, title = {On the nodal structure of single-particle approximation based atomic wave functions}, volume = {129}, year = {2008}} @article{Bressanini_2012, author = {D. Bressanini}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, journal = {Phys. Rev. B}, pages = {115120}, title = {Implications of the two nodal domains conjecture for ground state fermionic wave functions}, volume = {86}, year = {2012}} @article{Bridgeman_2000, author = {Bridgeman, Adam J. and Rothery, Joanne}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1039/a906523g}, issn = {1364-5447}, journal = {J. Chem. Soc. Dalton Trans.}, number = {2}, pages = {211--218}, publisher = {Royal Society of Chemistry (RSC)}, title = {Periodic trends in the diatomic monoxides and monosulfides of the 3d transition metals}, url = {http://dx.doi.org/10.1039/a906523g}, year = {2000}, Bdsk-Url-1 = {http://dx.doi.org/10.1039/a906523g}} @article{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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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{Bruneval_2008, author = {Bruneval, Fabien and Gonze, Xavier}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1103/PhysRevB.78.085125}, issue = {8}, journal = {Phys. Rev. B}, month = {Aug}, numpages = {9}, pages = {085125}, publisher = {American Physical Society}, title = {Accurate $GW$ self-energies in a plane-wave basis using only a few empty states: Towards large systems}, url = {https://link.aps.org/doi/10.1103/PhysRevB.78.085125}, volume = {78}, year = {2008}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.78.085125}, Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.78.085125}} @article{Bruneval_2009, author = {Bruneval, Fabien}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1103/PhysRevLett.103.176403}, file = {/Users/loos/Zotero/storage/6XJIUUFE/Bruneval_2009.pdf}, issn = {0031-9007, 1079-7114}, journal = {Phys. Rev. Lett.}, month = oct, number = {17}, title = {G {{W Approximation}} of the {{Many}}-{{Body Problem}} and {{Changes}} in the {{Particle Number}}}, volume = {103}, year = {2009}, Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.103.176403}} @article{Bruneval_2012, author = {Bruneval, Fabien}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.4718428}, file = {/Users/loos/Zotero/storage/MVP3WBIS/Bruneval_2012a.pdf}, issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, month = may, number = {19}, pages = {194107}, title = {Ionization Energy of Atoms Obtained from {{{\emph{GW}}}} Self-Energy or from Random Phase Approximation Total Energies}, volume = {136}, year = {2012}, Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4718428}} @article{Bruneval_2013, author = {Bruneval, Fabien and Marques, Miguel A. L.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/ct300835h}, file = {/Users/loos/Zotero/storage/6ERH93TH/Bruneval_2012b.pdf}, issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, month = jan, number = {1}, pages = {324--329}, title = {Benchmarking the {{Starting Points}} of the {{{\emph{GW}}}} {{Approximation}} for {{Molecules}}}, volume = {9}, year = {2013}, Bdsk-Url-1 = {https://dx.doi.org/10.1021/ct300835h}} @article{Bruneval_2015, author = {Bruneval,Fabien and Hamed,Samia M. and Neaton,Jeffrey B.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.4922489}, journal = {J. Chem. Phys.}, number = {24}, pages = {244101}, title = {A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules}, volume = {142}, year = {2015}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4922489}} @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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1016/j.cpc.2016.06.019}, file = {/Users/loos/Zotero/storage/CHGLK37T/Bruneval_2016a.pdf}, issn = {00104655}, journal = {Comput. Phys. 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Sarsa}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {https://doi.org/10.1016/j.cplett.2012.12.055}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, number = {Supplement C}, pages = {12 - 17}, title = {Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms}, url = {http://www.sciencedirect.com/science/article/pii/S0009261413000079}, volume = {559}, year = {2013}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413000079}, Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2012.12.055}} @article{Buenker_1968, author = {Buenker, Robert J. and Peyerimhoff, Sigrid D.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1007/BF00528266}, issn = {0040-5744, 1432-2234}, journal = {Theor. Chem. Acc.}, number = {3}, pages = {183-199}, title = {{{CI}} Method for the Study of General Molecular Potentials}, volume = {12}, year = {1968}, Bdsk-Url-1 = {https://doi.org/10.1007/BF00528266}} @article{Buenker_2014, author = {Buenker, Robert J. and Phillips, Robin A. and Krebs, Stefan and Liebermann, Heinz-Peter and Alekseyev, Aleksey B. and Funke, Peter}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1007/s00214-014-1468-7}, file = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/9C9YFWDL/Buenker et al. - 2014 - The Wuppertal multireference configuration interac.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/8KCIVRJS/10.html:text/html}, issn = {1432-881X, 1432-2234}, journal = {Theor. Chem. Acc.}, month = apr, number = {4}, pages = {1468}, title = {The {Wuppertal} multireference configuration interaction ({MRD}-{CI}) program system}, url = {https://link.springer.com/article/10.1007/s00214-014-1468-7}, urldate = {2017-11-13}, volume = {133}, year = {2014}, Bdsk-Url-1 = {https://link.springer.com/article/10.1007/s00214-014-1468-7}, Bdsk-Url-2 = {http://dx.doi.org/10.1007/s00214-014-1468-7}} @article{Bulik_2015, author = {Bulik, Ireneusz W. and Henderson, Thomas M. and Scuseria, Gustavo E.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/acs.jctc.5b00422}, file = {/home/antoinem/Zotero/storage/3Z5SGX4R/Bulik et al. - 2015 - Can Single-Reference Coupled Cluster Theory Descri.pdf;/home/antoinem/Zotero/storage/YJMFUU2E/Bulik et al. - 2015 - Can Single-Reference Coupled Cluster Theory Descri.pdf;/home/antoinem/Zotero/storage/AV7CSQEE/acs.jctc.html;/home/antoinem/Zotero/storage/MSJXUJ83/acs.jctc.html}, ids = {Bulik\_2015a}, journal = {J. Chem. Theory Comput.}, pages = {3171--3179}, publisher = {{American Chemical Society}}, title = {Can {{Single}}-{{Reference Coupled Cluster Theory Describe Static Correlation}}?}, volume = {11}, year = {2015}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00422}} @article{Bunge_2006, author = {Bunge, Carlos F. and Carb{\'o}-Dorca, Ramon}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.2207621}, file = {Snapshot:/home/scemama/Dropbox/Zotero/storage/SB8DJGT3/1.html:text/html}, issn = {0021-9606}, journal = {J. Chem. Phys.}, month = jul, number = {1}, pages = {014108}, title = {Select-divide-and-conquer method for large-scale configuration interaction}, url = {http://aip.scitation.org/doi/abs/10.1063/1.2207621}, urldate = {2017-11-17}, volume = {125}, year = {2006}, Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.2207621}, Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2207621}} @article{Burkatzki_2007, author = {Burkatzki, M. and Filippi, C. and Dolg, M.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.2741534}, issn = {1089-7690}, journal = {J. Chem. Phys.}, month = {Jun}, number = {23}, pages = {234105}, publisher = {AIP Publishing}, title = {Energy-consistent pseudopotentials for quantum Monte Carlo calculations}, url = {http://dx.doi.org/10.1063/1.2741534}, volume = {126}, year = {2007}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2741534}} @article{Burkatzki_2008, author = {Burkatzki, M. and Filippi, Claudia and Dolg, M.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.2987872}, issn = {1089-7690}, journal = {J. Chem. Phys.}, month = {Oct}, number = {16}, pages = {164115}, publisher = {AIP Publishing}, title = {Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations}, url = {http://dx.doi.org/10.1063/1.2987872}, volume = {129}, year = {2008}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2987872}} @article{Burton_2016, author = {H. G. A. Burton and A. J. W. Thom}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/acs.jctc.5b01005}, journal = {J. Chem. Theory Comput.}, pages = {167}, title = {Holomorphic {Hartree--Fock} Theory: An Inherently Multireference Approach}, volume = {12}, year = {2016}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b01005}} @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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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{Burton_2019a, author = {H. G. A. Burton and A. J. W. Thom and P. F. Loos}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.5085121}, journal = {J. Chem. Phys.}, pages = {041103}, title = {Complex Adiabatic Connection: a Hidden Non-Hermitian Path from Ground to Excited States}, volume = {150}, year = {2019}, Bdsk-Url-1 = {https://doi.org/10.1063/1.5085121}} @article{Burton_2019b, author = {H. G. A. Burton and A. J. W. Thom and P. F. Loos}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/acs.jctc.9b00289}, journal = {J. Chem. Theory Comput.}, pages = {4374--4385}, title = {Parity-Time Symmetry in Hartree-Fock Theory}, volume = {15}, year = {2019}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00289}} @article{Bytautas_2009, author = {Bytautas, Laimutis and Ruedenberg, Klaus}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1016/j.chemphys.2008.11.021}, issn = {0301-0104}, journal = {Chem. Phys.}, month = {Feb}, number = {1-3}, pages = {64--75}, publisher = {Elsevier BV}, title = {A priori identification of configurational deadwood}, url = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}, volume = {356}, year = {2009}, Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}} @article{Bytautas_2011, author = {Bytautas, Laimutis and Henderson, Thomas M. and {Jim{\'e}nez-Hoyos}, Carlos A. and Ellis, Jason K. and Scuseria, Gustavo E.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.3613706}, file = {/home/antoinem/Zotero/storage/IPX4UQJG/Bytautas et al. - 2011 - Seniority and orbital symmetry as tools for establ.pdf}, journal = {J. Chem. Phys.}, pages = {044119}, publisher = {{American Institute of Physics}}, title = {Seniority and Orbital Symmetry as Tools for Establishing a Full Configuration Interaction Hierarchy}, volume = {135}, year = {2011}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3613706}} @article{Caffarel_2005, author = {Michel Caffarel and Jean-Pierre Daudey and Jean-Louis Heully and Alejandro Ram{\'\i}rez-Sol{\'\i}s}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.2011393}, journal = {J. Chem. Phys.}, number = {9}, pages = {094102}, title = {Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: Spectroscopy of the copper atom}, url = {https://doi.org/10.1063/1.2011393}, volume = {123}, year = {2005}, Bdsk-Url-1 = {https://doi.org/10.1063/1.2011393}, Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2011393}} @article{Caffarel_2007, author = {Caffarel, Michel and Hern{\'a}ndez-Lamoneda, Ram{\'o}n and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1103/physrevlett.99.153001}, issn = {1079-7114}, journal = {Phys. Rev. Lett.}, month = {Oct}, number = {15}, publisher = {American Physical Society (APS)}, title = {Multireference Quantum Monte Carlo Study of theO4Molecule}, url = {http://dx.doi.org/10.1103/PhysRevLett.99.153001}, volume = {99}, year = {2007}, Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.99.153001}, Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevlett.99.153001}} @article{Caffarel_2009, author = {Caffarel, Michel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1007/s00214-009-0713-y}, issn = {1432-2234}, journal = {Theor. Chem. Acc.}, month = {Dec}, number = {3-4}, pages = {275--287}, publisher = {Springer Nature}, title = {The lithium--thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry}, url = {http://dx.doi.org/10.1007/s00214-009-0713-y}, volume = {126}, year = {2009}, Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-009-0713-y}} @article{Caffarel_2010, author = {Thomas Bouab\c{c}a and Beno\^{i}t Bra\"{\i}da and Michel Caffarel}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.3457364}, journal = {J. Chem. Phys.}, number = {4}, pages = {044111}, title = {Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo}, url = {https://doi.org/10.1063/1.3457364}, volume = {133}, year = {2010}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3457364}, Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3457364}} @article{Caffarel_2014, author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ramirez-Solis, Alejandro}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/ct5004252}, issn = {1549-9626}, journal = {J. Chem. Theory Comput.}, month = {Dec}, number = {12}, pages = {5286--5296}, publisher = {American Chemical Society (ACS)}, title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree--Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2Molecule}, url = {http://dx.doi.org/10.1021/ct5004252}, volume = {10}, year = {2014}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct5004252}} @article{Caffarel_2016, author = {Caffarel, Michel and Applencourt, Thomas and Giner, Emmanuel and Scemama, Anthony}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.4947093}, issn = {1089-7690}, journal = {J. Chem. Phys.}, month = {Apr}, number = {15}, pages = {151103}, publisher = {AIP Publishing}, title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule}, url = {http://dx.doi.org/10.1063/1.4947093}, volume = {144}, year = {2016}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4947093}} @inbook{Caffarel_2016b, author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama}, booktitle = {Recent Progress in Quantum Monte Carlo}, chapter = {2}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/bk-2016-1234.ch002}, pages = {15-46}, title = {Using CIPSI Nodes in Diffusion Monte Carlo}, url = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002}, year = {2016}, Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002}, Bdsk-Url-2 = {http://dx.doi.org/10.1021/bk-2016-1234.ch002}} @article{Cai_2000c, author = {Zheng-Li Cai and David J. Tozer and Jeffrey R. Reimers}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.1312826}, journal = {J. Chem. Phys.}, number = {17}, pages = {7084--7096}, title = {Time-Dependent Density-Functional Determination of Arbitrary Singlet and Triplet Excited-State Potential Energy Surfaces: Application to the Water Molecule}, url = {https://doi.org/10.1063/1.1312826}, volume = {113}, year = {2000}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1312826}} @article{Caricato_2010, author = {Caricato, M. and Trucks, G. W. and Frisch, M. J. and Wiberg, K. B.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, journal = {J. Chem. Theory Comput.}, pages = {370--383}, title = {Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment}, volume = {6}, year = 2010} @article{Carlini_2006, author = {Carlini, Alberto and Hosoya, Akio and Koike, Tatsuhiko and Okudaira, Yosuke}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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{Casanova_2008, author = {Casanova,David and Head-Gordon,Martin}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.2965131}, journal = {J. Chem. Phys.}, number = {6}, pages = {064104}, title = {The spin-flip extended single excitation configuration interaction method}, volume = {129}, year = {2008}, Bdsk-Url-1 = {https://doi.org/10.1063/1.2965131}} @article{Casanova_2009a, author = {Casanova,David and Slipchenko,Lyudmila V. and Krylov,Anna I. and Head-Gordon,Martin}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.3066652}, journal = {J. Chem. Phys.}, number = {4}, pages = {044103}, title = {Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples}, volume = {130}, year = {2009}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3066652}} @article{Casanova_2009b, abstract = {A new formulation of the spin-flip (SF) method is presented. The electronic wave function is specified by the definition of an active space and through α-to-β excitations from a Hartree--Fock reference. The method belongs to the restricted active space (RAS) family{,} where the CI expansion is restricted by classifying the molecular orbitals in three subspaces. Properties such as spin completeness{,} variationality{,} size consistency{,} size intensivity{,} and orbital invariance are discussed. The implementation and applications use a particular truncation of the wave function{,} with the inclusion of hole and particle contributions such that for fixed active space size{,} the number of amplitudes is linear in molecular size. This approach is used to investigate single and double bond-breaking{,} the singlet--triplet gap of linear acenes{,} electronic transitions in three Ni(ii) octahedral complexes{,} the low-lying states of the 2{,}5-didehydrometaxylylene (DDMX) tetraradical and the ground state multiplicity of 28 non-Kekul{\'e} structures. The results suggest that this approach can provide a quite well balanced description of nearly degenerate electronic states at moderate computational cost.}, author = {Casanova, David and Head-Gordon, Martin}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1039/B911513G}, journal = {Phys. Chem. Chem. 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B}, month = jan, number = {3}, pages = {035120}, shorttitle = {Exact Ensemble Density Functional Theory for Excited States in a Model System}, title = {Exact Ensemble Density Functional Theory for Excited States in a Model System: {{Investigating}} the Weight Dependence of the Correlation Energy}, volume = {95}, year = {2017}, Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.95.035120}} @article{Deur_2018, abstract = {Gross\textendash{}Oliveira\textendash{}Kohn density-functional theory (GOK-DFT) is an extension of DFT to excited states where the basic variable is the ensemble density, i.e. the weighted sum of ground- and excitedstate densities. The ensemble energy (i.e. the weighted sum of ground- and excited-state energies) can be obtained variationally as a functional of the ensemble density. Like in DFT, the key ingredient to model in GOK-DFT is the exchange-correlation functional. Developing density-functional approximations (DFAs) for ensembles is a complicated task as both density and weight dependencies should in principle be reproduced. In a recent paper [Phys. Rev. B 95, 035120 (2017)], the authors applied exact GOK-DFT to the simple but nontrivial Hubbard dimer in order to investigate (numerically) the importance of weight dependence in the calculation of excitation energies. In this work, we derive analytical DFAs for various density and correlation regimes by means of a Legendre\textendash{}Fenchel transform formalism. Both functional and density driven errors are evaluated for each DFA. Interestingly, when the ensemble exact-exchange-only functional is used, these errors can be large, in particular if the dimer is symmetric, but they cancel each other so that the excitation energies obtained by linear interpolation are always accurate, even in the strongly correlated regime.}, archiveprefix = {arXiv}, author = {Deur, Killian and Mazouin, Laurent and Senjean, Bruno and Fromager, Emmanuel}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1140/epjb/e2018-90124-7}, file = {/Users/loos/Zotero/storage/2398CIXN/Deur et al. - 2018 - Exploring weight-dependent density-functional appr.pdf}, journal = {Eur. Phys. J. B}, keywords = {Physics - Chemical Physics,Condensed Matter - Strongly Correlated Electrons}, month = jul, number = {7}, pages = {162}, title = {Exploring Weight-Dependent Density-Functional Approximations for Ensembles in the {{Hubbard}} Dimer}, volume = {91}, year = {2018}, Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90124-7}} @article{Deur_2019, author = {K. Deur and E. Fromager}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.5084312}, journal = {J. Chem. Phys.}, pages = {094106}, title = {Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation}, volume = {150}, year = {2019}, Bdsk-Url-1 = {https://doi.org/10.1063/1.5084312}} @article{Diedrich_2005, author = {Diedrich, Christian and L{\"u}chow, Arne and Grimme, Stefan}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.1846654}, issn = {1089-7690}, journal = {J. Chem. Phys.}, month = {Jan}, number = {2}, pages = {021101}, publisher = {AIP Publishing}, title = {Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls}, url = {http://dx.doi.org/10.1063/1.1846654}, volume = {122}, year = {2005}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1846654}} @article{Dierksen_2004, author = {Dierksen, M. and Grimme, S.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, journal = {J. Chem. Phys.}, pages = {3544--3554}, title = {A density functional calculation of the vibronic structure of electronic absorption spectra}, volume = 120, year = 2004} @article{Dierksen_2004b, author = {Dierksen, M. and Grimme, S.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, journal = JPCA, pages = {10225-10237}, title = {The Vibronic Structure of Electronic Absorption Spectra of Large Molecules: A Time-Dependent Density Functional Study on the Influence of \emph{Exact} Hartree-Fock Exchange}, volume = 108, year = 2004} @article{Doblhoff_Dier_2016, author = {Doblhoff-Dier, Katharina and Meyer, J{\"o}rg and Hoggan, Philip E. and Kroes, Geert-Jan and Wagner, Lucas K.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/acs.jctc.6b00160}, issn = {1549-9626}, journal = {J. Chem. Theory Comput.}, month = {Jun}, number = {6}, pages = {2583--2597}, publisher = {American Chemical Society (ACS)}, title = {Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules}, url = {http://dx.doi.org/10.1021/acs.jctc.6b00160}, volume = {12}, year = {2016}, Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00160}} @article{Dolgov_2004, author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1002/qua.10745}, issn = {1097-461X}, journal = {Int. J. Quantum Chem.}, keywords = {nitrosomethane, excited states, torsion potential, CASSCF, MR-AQCC}, number = {6}, pages = {589--597}, publisher = {Wiley Subscription Services, Inc., A Wiley Company}, title = {Ab Initio Description of the Structure and Dynamics of the Nitrosomethane Molecule in the First Excited Singlet and Triplet Electronic States}, url = {http://dx.doi.org/10.1002/qua.10745}, volume = {96}, year = {2004}, Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10745}} @article{Dolgov_2004b, author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Godunov, Igor A.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1002/qua.10683}, issn = {1097-461X}, journal = {Int. J. Quantum Chem.}, number = {3}, pages = {193--201}, title = {Structure of the Nitrosomethane Molecule (CH$_3$NO) in the Ground Electronic State: Testing of Ab Initio Methods for the Description of Potential Energy Surface}, url = {http://dx.doi.org/10.1002/qua.10683}, volume = {96}, year = {2004}, Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10683}} @article{Dolgov_2004c, author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1002/qua.20186}, issn = {1097-461X}, journal = {Int. J. Quantum Chem.}, keywords = {excited electronic states, CASSCF, MR-CI, MR-AQCC, VibSCF}, number = {4}, pages = {509--518}, publisher = {John Wiley & Sons, Inc.}, title = {Structure and Vibrations of the CF$_3$NO Molecule in the Ground and Lowest Excited Electronic States: A Test of Ab Initio Methods}, url = {http://dx.doi.org/10.1002/qua.20186}, volume = {100}, year = {2004}, Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.20186}} @article{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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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{Dreuw_2003, author = {Dreuw, Andreas and Weisman, Jennifer L. and {Head-Gordon}, Martin}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.1590951}, issn = {0021-9606, 1089-7690}, journal = {J. 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Soc.}, month = mar, number = {12}, pages = {4007-4016}, shorttitle = {Failure of {{Time}}-{{Dependent Density Functional Theory}} for {{Long}}-{{Range Charge}}-{{Transfer Excited States}}}, title = {Failure of {{Time}}-{{Dependent Density Functional Theory}} for {{Long}}-{{Range Charge}}-{{Transfer Excited States}}: {{The Zincbacteriochlorin}}-{{Bacteriochlorin}} and {{Bacteriochlorophyll}}-{{Spheroidene Complexes}}}, volume = {126}, year = {2004}, Bdsk-Url-1 = {https://doi.org/10.1021/ja039556n}} @article{Dreuw_2005, author = {Dreuw, Andreas and Head-Gordon, Martin}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/cr0505627}, file = {/Users/loos/Zotero/storage/WKGXAHGE/Dreuw_2005.pdf}, issn = {0009-2665, 1520-6890}, journal = {Chem. 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Phys.}, month = dec, number = {24}, pages = {244301}, shorttitle = {Ground and Excited Electronic States of Azobenzene}, title = {Ground and Excited Electronic States of Azobenzene: {{A}} Quantum {{Monte Carlo}} Study}, volume = {133}, year = {2010}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3506028}} @article{Dumont_2008, author = {Dumont, Elise and Loos, Pierre-Francois and Assfeld, Xavier}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1016/j.cplett.2008.05.010}, file = {/Users/loos/Zotero/storage/5Q5WP253/12.pdf}, issn = {00092614}, journal = {Chem. Phys. 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Comput.}, 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_2010, author = {Dumont, Elise and Loos, Pierre-Francois and Laurent, Adele D. and Assfeld, Xavier}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1002/qua.22072}, file = {/Users/loos/Zotero/storage/4VG63LZM/20.pdf}, issn = {00207608, 1097461X}, journal = {Int. J. 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Theory Comput.}, pages = {3591}, title = {Quantum Package 2.0: a open-source determinant-driven suite of programs}, volume = {15}, year = {2019}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00176}} @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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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. 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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{Ghosh_2018, author = {Ghosh, Soumen and Verma, Pragya and Cramer, Christopher J. and Gagliardi, Laura and Truhlar, Donald G.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/acs.chemrev.8b00193}, eprint = {https://doi.org/10.1021/acs.chemrev.8b00193}, journal = {Chem. Rev.}, number = {15}, pages = {7249--7292}, title = {Combining Wave Function Methods with Density Functional Theory for Excited States}, url = {https://doi.org/10.1021/acs.chemrev.8b00193}, volume = {118}, year = {2018}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.8b00193}} @article{Gidopoulos_2002, author = {Gidopoulos, N. I. and Papaconstantinou, P. G. and Gross, E. K. U.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1103/PhysRevLett.88.033003}, journal = {Phys. Rev. Lett.}, month = jan, number = {3}, pages = {033003}, title = {Spurious {{Interactions}}, and {{Their Correction}}, in the {{Ensemble}}-{{Kohn}}-{{Sham Scheme}} for {{Excited States}}}, volume = {88}, year = {2002}, Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.88.033003}} @article{Gilbert_2008, author = {A. T. B. Gilbert and N. A. Besley and P. M. W. Gill}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/jp801738f}, journal = {J. Phys. Chem. A}, pages = {13164}, title = {Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method {(MOM)}}, volume = {112}, year = {2008}, Bdsk-Url-1 = {https://doi.org/10.1021/jp801738f}} @article{Gill_1988, author = {P. M. W. Gill and J. A. Pople and L. 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W. and Loos, Pierre-Fran{\c c}ois and Agboola, Davids}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, 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{Giner_2013, author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.4905528}, issn = {1089-7690}, journal = {J. Chem. Phys.}, month = {Jan}, number = {4}, pages = {044115}, publisher = {AIP Publishing}, title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions}, url = {http://dx.doi.org/10.1063/1.4905528}, volume = {142}, year = {2015}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4905528}} @article{Giner_2016, author = {Giner, E. and David, G. and Scemama, A. and Malrieu, J. P.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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_2018, author = {E. Giner and B. Pradines and A. Fert{{\'e}} and R. Assaraf and A. Savin and J. Toulouse}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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{Giner_2019, author = {E. Giner and A. Scemama and J. Toulouse and P. F. Loos}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.5122976}, journal = {J. Chem. Phys.}, pages = {144118}, title = {Chemically accurate excitation energies with small basis sets}, volume = {151}, year = {2019}, Bdsk-Url-1 = {https://doi.org/10.1063/1.5052714}} @article{Giner_2020, author = {Giner,Emmanuel and Scemama,Anthony and Loos,Pierre-Fran{\c c}ois and Toulouse,Julien}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/5.0002892}, journal = {J. Chem. Phys.}, number = {17}, pages = {174104}, title = {A basis-set error correction based on density-functional theory for strongly correlated molecular systems}, volume = {152}, year = {2020}, Bdsk-Url-1 = {https://doi.org/10.1063/5.0002892}} @article{Goll_2005, author = {Erich Goll and Hans-Joachim Werner and Hermann Stoll}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, journal = {Phys. Chem. Chem. Phys.}, pages = {3917}, title = {A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers}, volume = {7}, year = {2005}} @article{Golubeva_2007, author = {Golubeva, Anna A. and Nemukhin, Alexandr V. and Klippenstein, Stephen J. and Harding, Lawrence B. and Krylov, Anna I.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/jp0764079}, journal = {J. Phys. Chem. A}, number = {50}, pages = {13264-13271}, title = {Performance of the Spin-Flip and Multireference Methods for Bond Breaking in Hydrocarbons: A Benchmark Study}, volume = {111}, year = {2007}, Bdsk-Url-1 = {https://doi.org/10.1021/jp0764079}} @article{Golze_2019, author = {Golze, Dorothea and Dvorak, Marc and Rinke, Patrick}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.3389/fchem.2019.00377}, journal = {Front. Chem.}, pages = {377}, title = {The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy}, volume = {7}, year = {2019}, Bdsk-Url-1 = {https://www.frontiersin.org/article/10.3389/fchem.2019.00377}, Bdsk-Url-2 = {https://doi.org/10.3389/fchem.2019.00377}} @article{Gomez_2016, author = {Gomez, John A. and Henderson, Thomas M. and Scuseria, Gustavo E.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.4954891}, file = {/home/antoinem/Zotero/storage/6MWRG4X7/Gomez et al. - 2016 - Singlet-paired coupled cluster theory for open she.pdf;/home/antoinem/Zotero/storage/4RA837QX/1.html}, journal = {J. Chem. Phys.}, pages = {244117}, publisher = {{American Institute of Physics}}, title = {Singlet-Paired Coupled Cluster Theory for Open Shells}, volume = {144}, year = {2016}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4954891}} @article{Gonzales_2012, author = {Gonz{\'a}lez, Leticia and Escudero, D. and Serrano-Andr\`es, L.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1002/cphc.201100200}, journal = {ChemPhysChem}, pages = {28--51}, title = {Progress and Challenges in the Calculation of Electronic Excited States}, volume = {13}, year = {2012}, Bdsk-Url-1 = {https://doi.org/10.1002/cphc.201100200}} @article{Goodson_2012, author = {Goodson, David Z.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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}}}, volume = {2}, year = {2012}, Bdsk-Url-1 = {https://doi.org/10.1002/wcms.92}} @article{Gordon_1979, author = {Robert D. Gordon and Paula Luck}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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_2013, author = {Gould, Tim and Dobson, John F.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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}, pages = {243001}, shorttitle = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}}, title = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}: {{Avoiding}} the {{Nonuniqueness Disaster}}}, volume = {119}, year = {2017}, Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.119.243001}} @article{Gould_2018a, author = {Gould, Tim and Kronik, Leeor and Pittalis, Stefano}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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.}, pages = {174101}, title = {Charge Transfer Excitations from Exact and Approximate Ensemble {{Kohn}}-{{Sham}} Theory}, volume = {148}, year = {2018}, Bdsk-Url-1 = {https://doi.org/10.1063/1.5022832}} @article{Gould_2018b, abstract = {The GMTKN55 benchmarking protocol introduced by [Goerigk et al.{,} Phys. Chem. Chem. Phys.{,} 2017{,} 19{,} 32184] allows comprehensive analysis and ranking of density functional approximations with diverse chemical behaviours. But this comprehensiveness comes at a cost: GMTKN55{'}s 1500 benchmarking values require energies for around 2500 systems to be calculated{,} making it a costly exercise. This manuscript introduces three subsets of GMTKN55{,} consisting of 30{,} 100 and 150 systems{,} as `diet' substitutes for the full database. The subsets are chosen via a stochastic genetic approach{,} and consequently can reproduce key results of the full GMTKN55 database{,} including ranking of approximations. Some results are also included for the recent MGCDB84 database.}, author = {Gould, Tim}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1039/C8CP05554H}, journal = {Phys. Chem. Chem. Phys.}, pages = {27735-27739}, publisher = {The Royal Society of Chemistry}, title = {`Diet GMTKN55' offers accelerated benchmarking through a representative subset approach}, volume = {20}, year = {2018}, Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8CP05554H}} @article{Gould_2019, author = {Gould, Tim and Pittalis, Stefano}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1103/PhysRevLett.123.016401}, journal = {Phys. Rev. Lett.}, pages = {016401}, title = {Density-Driven Correlations in Many-Electron Ensembles: Theory and Application for Excited States}, volume = {123}, year = {2019}, Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.123.016401}} @article{Gozem_2012, abstract = {The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.}, author = {Gozem, Samer and Huntress, Mark and Schapiro, Igor and Lindh, Roland and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1103/PhysRevA.37.2805}, file = {/Users/loos/Zotero/storage/24I8IUKS/Gross et al. - 1988 - Rayleigh-Ritz variational principle for ensembles .pdf}, issn = {0556-2791}, journal = {Phys. Rev. A}, month = apr, number = {8}, pages = {2805-2808}, title = {Rayleigh-{{Ritz}} Variational Principle for Ensembles of Fractionally Occupied States}, volume = {37}, year = {1988}, Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2805}} @article{Gross_1988b, author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1103/PhysRevA.37.2809}, file = {/Users/loos/Zotero/storage/V9XVGNHV/Gross et al. - 1988 - Density-functional theory for ensembles of fractio.pdf}, issn = {0556-2791}, journal = {Phys. Rev. A}, month = apr, number = {8}, pages = {2809-2820}, title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{I}}. {{Basic}} Formalism}, volume = {37}, year = {1988}, Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2809}} @article{Gross_1988c, author = {Gross, E. K. U. and Oliveira, L. 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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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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_1991, author = {Heiss, W. D. and Sannino, A. 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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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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. 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In this Perspective, we discuss the usually forgotten fact that imposing none of the exact symmetries in what is known as generalized Hartree\`AFock allows Hartree\`AFock to always be size-consistent and allows size extensive correlated methods such as coupled cluster theory to also be size-consistent. Furthermore, with all symmetries broken, dissociation curves connect the molecule to the fragments better than with symmetries imposed, although the curves are not smooth and show derivative discontinuities akin to unphysical phase transitions. In many cases, correlated dissociation curves based on this generalized Hartree\`AFock reference are discontinuous.}, author = {{Jim\'enez-Hoyos}, Carlos A. and Henderson, Thomas M. and Scuseria, Gustavo E.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/ct200345a}, file = {/Users/loos/Zotero/storage/6X8X4P2P/Jim{\'e}nez-Hoyos et al. - 2011 - Generalized Hartree--Fock Description of Molecular .pdf}, issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, month = sep, number = {9}, pages = {2667-2674}, title = {Generalized {{Hartree}}\textendash{{Fock Description}} of {{Molecular Dissociation}}}, volume = {7}, year = {2011}, Bdsk-Url-1 = {https://doi.org/10.1021/ct200345a}} @article{Jones_2005, author = {H. F. Jones}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1088/0305-4470/38/8/010}, journal = {J. Phys. A: Math. 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David and Head-Gordon,Martin}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.1311292}, eprint = {https://doi.org/10.1063/1.1311292}, journal = {The Journal of Chemical Physics}, number = {16}, pages = {6509-6527}, title = {Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models}, url = {https://doi.org/10.1063/1.1311292}, volume = {113}, year = {2000}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1311292}} @article{Krylov_2001, author = {Krylov, Anna I.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1016/S0009-2614(01)01316-1}, issn = {00092614}, journal = {Chem. Phys. Lett.}, number = {5-6}, pages = {522}, shorttitle = {Spin-Flip Configuration Interaction}, title = {Spin-flip configuration interaction: an electronic structure model that is both variational and size-consistent}, volume = {350}, year = {2001}, Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(01)01316-1}} @article{Krylov_2001a, abstract = {A new approach to the bond-breaking problem is proposed. Both closed and open shell singlet states are described within a single reference formalism as spin-flipping, e.g., α→β, excitations from a triplet (Ms=1) reference state for which both dynamical and non-dynamical correlation effects are much smaller than for the corresponding singlet state. Formally, the new theory can be viewed as an equation-of-motion (EOM) model where excited states are sought in the basis of determinants conserving the total number of electrons but changing the number of α and β electrons. The results for two simplest members of the proposed hierarchy of approximations are presented.}, author = {Anna I. Krylov}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {https://doi.org/10.1016/S0009-2614(01)00287-1}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, number = {4}, pages = {375 - 384}, title = {Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model}, url = {http://www.sciencedirect.com/science/article/pii/S0009261401002871}, volume = {338}, year = {2001}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261401002871}, Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(01)00287-1}} @article{Krylov_2001b, abstract = {A new approach to the bond-breaking problem is proposed. Both closed and open shell singlet states are described within a single reference formalism as spin-flipping, e.g., α→β, excitations from a triplet (Ms=1) reference state for which both dynamical and non-dynamical correlation effects are much smaller than for the corresponding singlet state. Formally, the new theory can be viewed as an equation-of-motion (EOM) model where excited states are sought in the basis of determinants conserving the total number of electrons but changing the number of α and β electrons. The results for two simplest members of the proposed hierarchy of approximations are presented.}, author = {Anna I. Krylov}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {https://doi.org/10.1016/S0009-2614(01)00287-1}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, number = {4}, pages = {375 - 384}, title = {Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model}, url = {http://www.sciencedirect.com/science/article/pii/S0009261401002871}, volume = {338}, year = {2001}, Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261401002871}, Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(01)00287-1}} @article{Krylov_2001c, author = {Krylov, Anna I.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1016/S0009-2614(01)01316-1}, issn = {00092614}, journal = {Chem. Phys. Lett.}, month = dec, number = {5-6}, pages = {522-530}, shorttitle = {Spin-Flip Configuration Interaction}, title = {Spin-Flip Configuration Interaction: An Electronic Structure Model That Is Both Variational and Size-Consistent}, volume = {350}, year = {2001}, Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(01)01316-1}} @article{Krylov_2002, author = {Krylov,Anna I. and Sherrill,C. David}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.1445116}, journal = {J. Chem. 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The examples emphasize EOM's advantages for selected situations often perceived as multireference cases [e.g., interacting states of different nature, Jahn-Teller (JT) and pseudo-JT states, dense manifolds of ionized states, diradicals, and triradicals]. I also discuss limitations and caveats and offer practical solutions to some problematic situations. The review also touches on some formal aspects of the theory and important current developments. }, author = {Krylov, Anna I.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1146/annurev.physchem.59.032607.093602}, journal = {Annu. Rev. Phys. 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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}} @article{Langreth_1975, author = {D. C. Langreth and J. P. Perdew}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1016/0038-1098(75)90618-3}, journal = {Solid. State Commun.}, pages = {1425}, title = {The exchange-correlation energy of a metallic surface}, volume = {17}, year = {1975}, Bdsk-Url-1 = {https://doi.org/10.1016/0038-1098(75)90618-3}} @article{Lappe_2000, author = {Lappe, Jason and Cave, Robert J.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/jp992518z}, issn = {1089-5639, 1520-5215}, journal = {J. Phys. Chem. A}, month = mar, number = {11}, pages = {2294-2300}, title = {On the {{Vertical}} and {{Adiabatic Excitation Energies}} of the 2 {\textsuperscript{1}} {{A}} {\textsubscript{g}} {{State}} of {\emph{Trans}} -1,3-{{Butadiene}}}, volume = {104}, year = {2000}, Bdsk-Url-1 = {https://doi.org/10.1021/jp992518z}} @article{Laurent_2013, author = {Laurent, Ad{\`e}le D. and Jacquemin, Denis}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1002/qua.24438}, journal = {Int. J. Quantum Chem.}, pages = {2019--2039}, title = {TD-DFT Benchmarks: A Review}, volume = {113}, year = {2013}, Bdsk-Url-1 = {https://doi.org/10.1002/qua.24438}} @article{Leang_2012, author = {Leang, Sarom S. and Zahariev, Federico and Gordon, Mark S.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, journal = {J. Chem. 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Phys.}, pages = {214103}, publisher = {{American Institute of Physics}}, title = {Excited States via Coupled Cluster Theory without Equation-of-Motion Methods: {{Seeking}} Higher Roots with Application to Doubly Excited States and Double Core Hole States}, volume = {151}, year = {2019}, Bdsk-Url-1 = {https://doi.org/10.1063/1.5128795}} @article{Lefebvre_2009, author = {Lefebvre, R. and Atabek, O. and {\v S}indelka, M. and Moiseyev, N.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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. 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As an illustrative numerical example an EP of H+2 in strong laser fields is calculated.}, author = {Lefebvre, R and Moiseyev, N}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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{Lefrancois_2015, author = {Lefrancois,Daniel and Wormit,Michael and Dreuw,Andreas}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.4931653}, journal = {J. Chem. 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W.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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{Ma_2005, author = {M. Ma and M. D. Towler and N. D. Drummond and R. J. Needs}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, journal = {Phys. Rev. B}, pages = {224322}, volume = {122}, year = {2005}} @article{Ma_2009a, author = {Ma, Yuchen and Rohlfing, Michael and Molteni, Carla}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1103/PhysRevB.80.241405}, issue = {24}, journal = {Phys. Rev. B}, month = {Dec}, numpages = {4}, pages = {241405}, publisher = {American Physical Society}, title = {Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening}, url = {https://link.aps.org/doi/10.1103/PhysRevB.80.241405}, volume = {80}, year = {2009}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.80.241405}, Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.80.241405}} @article{Ma_2009b, author = {Ma, Yuchen and Rohlfing, Michael and Molteni, Carla}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/ct900528h}, journal = {J. Chem. Theory. Comput.}, pages = {257--265}, title = {Modeling the Excited States of Biological Chromophores within Many-Body Green's Function Theory}, volume = {6}, year = {2009}, Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.80.241405}, Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.80.241405}} @article{Mahapatra_2008, author = {Mahapatra, Uttam Sinha and Chattopadhyay, Sudip and Chaudhuri, Rajat K.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.2952666}, issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, month = jul, number = {2}, pages = {024108}, title = {Molecular Applications of State-Specific Multireference Perturbation Theory to {{HF}}, {{H2O}}, {{H2S}}, {{C2}}, and {{N2}} Molecules}, volume = {129}, year = {2008}, Bdsk-Url-1 = {https://doi.org/10.1063/1.2952666}} @article{Mailybaev_2005, author = {Mailybaev, Alexei A. and Kirillov, Oleg N. and Seyranian, Alexander P.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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{Maitra_2004, author = {Maitra, Neepa T. and Zhang, Fan and Cave, Robert J. and Burke, Kieron}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.1651060}, file = {/Users/loos/Zotero/storage/KQFDU7KL/Maitra et al. - 2004 - Double excitations within time-dependent density f.pdf}, issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, number = {13}, pages = {5932}, title = {Double excitations within time-dependent density functional theory linear response}, volume = {120}, year = {2004}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1651060}} @inbook{Maitra_2012, address = {Berlin, Heidelberg}, author = {Maitra, Neepa T.}, booktitle = {Fundamentals of Time-Dependent Density Functional Theory}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1007/978-3-642-23518-4_8}, editor = {Marques, Miguel A.L. and Maitra, Neepa T. and Nogueira, Fernando M.S. and Gross, E.K.U. and Rubio, Angel}, file = {/Users/loos/Zotero/storage/MAFNZHIQ/Maitra - 2012 - Memory History , Initial-State Dependence , and D.pdf}, isbn = {978-3-642-23517-7 978-3-642-23518-4}, pages = {167}, publisher = {Springer Berlin Heidelberg}, volume = {837}, year = {2012}, Bdsk-Url-1 = {https://doi.org/10.1007/978-3-642-23518-4_8}} @article{Maitra_2016, author = {N. T. Maitra}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.4953039}, journal = {J. Chem. Phys.}, pages = {220901}, title = {Fundamental aspects of time-dependent density functional theory}, volume = {144}, year = {2016}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4953039}} @article{Maitra_2017, author = {N. T. Maitra}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, journal = {J. Phys. Cond. Matt.}, keywords = {10.1088/1361-648X/aa836e}, pages = {423001}, title = {Charge Transfer In Time-Dependent Density Functional Theory}, volume = {29}, year = {2017}} @article{Malrieu_1985, abstract = {The theory of effective Hamiltonians is well established. However, limitations appear in its applicability for many problems in molecular physics and quantum chemistry. The standard effective Hamiltonians may become strongly non-Hermitian when there is a large coupling between the model space, in which they are defined, and the outer space. Moreover, in the presence of intruder states, discontinuities appear in the matrix elements of these effective Hamiltonians as a function of the internuclear distances. To solve these difficulties, a new class of effective Hamiltonians (called intermediate Hamiltonians) is presented: only one part of their roots are exact eigen energies of the full Hamiltonian. The theory of these intermediate Hamiltonians is presented by means of a new waveoperator R which is the analogue of the wave-operator R in the theory of effective Hamiltonians. Solutions are obtained by a generalised degenerate perturbation theory (GDPT) and by iterative procedures. Two model systems are numerically solved which demonstrate the good convergence properties of GDFT with respect to standard degenerate perturbation theory (DPT). Continuity of the solutions is also checked in the presence of an intruder state.}, author = {Malrieu, J P and Durand, P and Daudey, J P}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1088/0305-4470/18/5/014}, file = {/Users/loos/Zotero/storage/KUDRGJEN/Malrieu et al. - 1985 - Intermediate Hamiltonians as a new class of effect.pdf}, issn = {0305-4470, 1361-6447}, journal = {J. Phys. Math. Gen.}, month = apr, number = {5}, pages = {809--826}, title = {Intermediate {{Hamiltonians}} as a New Class of Effective {{Hamiltonians}}}, volume = {18}, year = {1985}, Bdsk-Url-1 = {https://doi.org/10.1088/0305-4470/18/5/014}} @article{Manathunga_2016, author = {Manathunga, Madushanka and Yang, Xuchun and Luk, Hoi Ling and Gozem, Samer and Frutos, Luis Manuel and Valentini, Alessio and Ferr\`e, Nicolas and Olivucci, Massimo}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/acs.jctc.5b00945}, issn = {1549-9618, 1549-9626}, journal = {J. Chem. Theory Comput.}, month = feb, number = {2}, pages = {839-850}, title = {Probing the {{Photodynamics}} of {{Rhodopsins}} with {{Reduced Retinal Chromophores}}}, volume = {12}, year = {2016}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00945}} @article{Manohar_2008, author = {Manohar,Prashant U. and Krylov,Anna I.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.3013087}, journal = {J. Chem. Phys.}, number = {19}, pages = {194105}, title = {A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions}, volume = {129}, year = {2008}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3013087}} @article{Manohar_2009, author = {Manohar, Prashant U. and Koziol, Lucas and Krylov, Anna I.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/jp810522e}, journal = {J. Phys. Chem. A}, number = {11}, pages = {2591-2599}, title = {Effect of a Heteroatom on Bonding Patterns and Triradical Stabilization Energies of 2,4,6-Tridehydropyridine versus 1,3,5-Tridehydrobenzene}, volume = {113}, year = {2009}, Bdsk-Url-1 = {https://doi.org/10.1021/jp810522e}} @article{Manten_2001, author = {Manten, Sebastian and L{\"u}chow, Arne}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.1394757}, issn = {1089-7690}, journal = {J. Chem. Phys.}, month = {Sep}, number = {12}, pages = {5362--5366}, publisher = {AIP Publishing}, title = {On the accuracy of the fixed-node diffusion quantum Monte Carlo method}, url = {http://dx.doi.org/10.1063/1.1394757}, volume = {115}, year = {2001}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1394757}} @misc{Marie_2020, archiveprefix = {arXiv}, author = {Antoine Marie and Hugh G. A. Burton and Pierre-Fran{\c c}ois Loos}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, eprint = {2012.03688}, primaryclass = {physics.chem-ph}, title = {Perturbation Theory in the Complex Plane: Exceptional Points and Where to Find Them}, year = {2020}} @article{Marquart_1963, author = {Marquart, J. R. and Berkowitz, J.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.1734242}, issn = {1089-7690}, journal = {J. Chem. Phys.}, month = {Jul}, number = {2}, pages = {283--285}, publisher = {AIP Publishing}, title = {Dissociation Energies of Some Metal Sulfides}, url = {http://dx.doi.org/10.1063/1.1734242}, volume = {39}, year = {1963}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1734242}} @article{Marut_2020, abstract = {Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-independent extension of density-functional theory (DFT) which allows the computation of excited-state energies via the derivatives of the ensemble energy with respect to the ensemble weights. Contrary to the time-dependent version of DFT (TD-DFT){,} double excitations can be easily computed within GOK-DFT. However{,} to take full advantage of this formalism{,} one must have access to a weight-dependent exchange--correlation functional in order to model the infamous ensemble derivative contribution to the excitation energies. In the present article{,} we discuss the construction of first-rung (i.e.{,} local) weight-dependent exchange--correlation density-functional approximations for two-electron atomic and molecular systems (He and H2) specifically designed for the computation of double excitations within GOK-DFT. In the spirit of optimally-tuned range-separated hybrid functionals{,} a two-step system-dependent procedure is proposed to obtain accurate energies associated with double excitations.}, author = {Marut, Clotilde and Senjean, Bruno and Fromager, Emmanuel and Loos, Pierre-Fran{\c c}ois}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1039/D0FD00059K}, journal = {Faraday Discuss.}, pages = {402}, title = {Weight dependence of local exchange--correlation functionals in ensemble density-functional theory: double excitations in two-electron systems}, volume = {224}, year = {2020}, Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0FD00059K}} @article{Mason_1959, author = {Mason, S. F.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1039/JR9590001263}, issn = {0368-1769}, journal = {J. Chem. Soc.}, number = {0}, pages = {1263-1268}, title = {248. {{The}} Electronic Spectra of {{N}}-Heteroaromatic Systems. {{Part IV}}. {{The}} Vibrational Structure of the N$\rightarrow\pi$ Band of Sym-Tetrazine}, volume = {0}, year = {1959}, Bdsk-Url-1 = {https://doi.org/10.1039/JR9590001263}} @article{Matos_1987, author = {Matos, J. Mauricio O. and Roos, Bj\"orn O. and Malmqvist, Per-\AA{}ke}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.452235}, issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, month = feb, number = {3}, pages = {1458-1466}, title = {A {{CASSCF}}-{{CCI}} Study of the Valence and Lower Excited States of the Benzene Molecule}, volume = {86}, year = {1987}, Bdsk-Url-1 = {https://doi.org/10.1063/1.452235}} @article{Matthew_2017, author = {Matthew, Daniel J. and Tieu, Erick and Morse, Michael D.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.4979679}, issn = {1089-7690}, journal = {J. Chem. Phys.}, month = {Apr}, number = {14}, pages = {144310}, publisher = {AIP Publishing}, title = {Determination of the bond dissociation energies of FeX and NiX (X = C, S, Se)}, url = {http://dx.doi.org/10.1063/1.4979679}, volume = {146}, year = {2017}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4979679}} @article{Mayhall_2014, author = {N. J. Mayhall and P. R. Horn and E. J. Sundstrom and M. {Head-Gordon}}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1039/c4cp02818j}, journal = {Phys. Chem. Chem. Phys.}, pages = {22694}, title = {Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules}, volume = {16}, year = {2014}, Bdsk-Url-1 = {https://doi.org/10.1039/c4cp02818j}} @article{Mayhall_2014a, author = {Mayhall,Nicholas J. and Head-Gordon,Martin}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.4889918}, journal = {J. Chem. Phys.}, number = {4}, pages = {044112}, title = {Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation}, volume = {141}, year = {2014}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4889918}} @article{Mayhall_2014b, author = {Mayhall, Nicholas J. and Goldey, Matthew and Head-Gordon, Martin}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/ct400898p}, journal = {J. Chem. Phys.}, number = {2}, pages = {589-599}, title = {A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations}, volume = {10}, year = {2014}, Bdsk-Url-1 = {https://doi.org/10.1021/ct400898p}} @article{Mayhall_2014c, abstract = {In this paper{,} we report the development{,} implementation{,} and assessment of a novel method for describing strongly correlated systems{,} spin--flip non-orthogonal configuration interaction (SF-NOCI). The wavefunction is defined to be a linear combination of independently relaxed Slater determinants obtained from all possible spin--flipping excitations within a localized orbital active-space{,} typically taken to be the singly occupied orbitals of a high-spin ROHF wavefunction. The constrained orbital optimization of each CI basis configuration is defined such that only non-active-space orbitals are allowed to relax (all active space orbitals are fixed). A number of simplifications and benefits arise due to the fact that only a restricted number of orbital rotations are permitted{,} (1) basis states cannot coalesce during SCF{,} (2) basis state optimization is better conditioned due to a larger effective HOMO--LUMO gap{,} (3) smooth potential energy surfaces are easily obtained{,} (4) the Hamiltonian coupling between two basis states with non-orthogonal orbitals is greatly simplified. To illustrate the advantages over a conventional orthogonal CI expansion{,} we investigate exchange coupling constants of bimetallic complexes{,} the avoided crossing of the lowest singlet states during LiF dissociation{,} and ligand non-innocence in an organometallic complex. These numerical examples indicate that good qualitative agreement can be obtained with SF-NOCI{,} but dynamical correlation must be included to obtain quantitative accuracy.}, author = {Mayhall, Nicholas J. and Horn, Paul R. and Sundstrom, Eric J. and Head-Gordon, Martin}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1039/C4CP02818J}, journal = {Phys. Chem. Chem. Phys.}, pages = {22694-22705}, title = {Spin--flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules}, volume = {16}, year = {2014}, Bdsk-Url-1 = {http://dx.doi.org/10.1039/C4CP02818J}} @article{Mazur_2009, author = {Mazur, Grzegorz and W\l{}odarczyk, Rados\l{}aw}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1002/jcc.21102}, file = {/Users/loos/Zotero/storage/6CVASLJL/Mazur and W{\l}odarczyk - 2009 - Application of the dressed time-dependent density .pdf}, issn = {01928651, 1096987X}, journal = {J. Comput. Chem.}, month = apr, number = {5}, pages = {811-817}, title = {Application of the Dressed Time-Dependent Density Functional Theory for the Excited States of Linear Polyenes}, volume = {30}, year = {2009}, Bdsk-Url-1 = {https://doi.org/10.1002/jcc.21102}} @article{Mazur_2011, author = {Mazur, Grzegorz and Makowski, Marcin and W\l{}odarczyk, Rados\l{}aw and Aoki, Yuriko}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1002/qua.22876}, file = {/Users/loos/Zotero/storage/AY9ELBET/Mazur et al. - 2011 - Dressed TDDFT study of low-lying electronic excite.pdf}, issn = {00207608}, journal = {Int. J. Quantum Chem.}, month = mar, number = {4}, pages = {819-825}, title = {Dressed {{TDDFT}} Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes}, volume = {111}, year = {2011}, Bdsk-Url-1 = {https://doi.org/10.1002/qua.22876}} @article{McDiarmid_1985, author = {McDiarmid, R. and Sablji\'c, A. and Doering, J. P.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.449304}, issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, month = sep, number = {5}, pages = {2147-2152}, title = {Valence Transitions in 1,3-cyclopentadiene, 1,3-cyclohexadiene, and 1,3-cycloheptadiene}, volume = {83}, year = {1985}, Bdsk-Url-1 = {https://doi.org/10.1063/1.449304}} @article{McDiarmid_1988, author = {McDiarmid, Ruth and Sheybani, Abdol-Hakim}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.455177}, issn = {0021-9606, 1089-7690}, journal = {J. Chem. Phys.}, month = aug, number = {3}, pages = {1255-1261}, title = {Reinterpretation of the Main Absorption Band of 1,3-butadiene}, volume = {89}, year = {1988}, Bdsk-Url-1 = {https://doi.org/10.1063/1.455177}} @article{McDonald_1933, author = {J. K. L. McDonald}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, journal = {Phys. Rev.}, pages = {830}, volume = {43}, year = {1933}} @article{Mehri-Dehnavi_2008, author = {{Mehri-Dehnavi}, Hossein and Mostafazadeh, Ali}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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{Melton_2016, author = {Melton, Cody A. and Zhu, Minyi and Guo, Shi and Ambrosetti, Alberto and Pederiva, Francesco and Mit\'a\v{s}, Lubos}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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}} @article{Merchan_1995, author = {Merch\'an, Manuela and Roos, Bj\"orn O.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1007/BF01125948}, issn = {0040-5744, 1432-2234}, journal = {Theor. Chem. 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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}} @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 = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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{Minezawa_2009, author = {Minezawa, Noriyuki and Gordon, Mark S.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/jp908032x}, 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}, Bdsk-Url-1 = {https://doi.org/10.1021/jp908032x}} @article{Minezawa_2009a, author = {Minezawa, Noriyuki and Gordon, Mark S.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1021/jp908032x}, 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}, Bdsk-Url-1 = {https://doi.org/10.1021/jp908032x}} @article{Miranda_2005, author = {Miranda, Katrina M.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1016/j.ccr.2004.08.010}, issn = {00108545}, journal = {Coord. Chem. Rev.}, month = feb, number = {3-4}, pages = {433-455}, title = {The Chemistry of Nitroxyl ({{HNO}}) and Implications in Biology}, volume = {249}, year = {2005}, Bdsk-Url-1 = {https://doi.org/10.1016/j.ccr.2004.08.010}} @article{Mitas_1991, author = {Lubo{\v{s}} Mit{\'{a}}{\v{s}} and Eric L. Shirley and David M. 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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_2002a, author = {Mostafazadeh, Ali}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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_2002b, author = {Mostafazadeh, Ali}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +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_2005, author = {A. Mostafazadeh}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1088/0305-4470/38/29/010}, journal = {J. Phys. A: Math. Gen.}, pages = {6557}, title = {{\cal PT} -symmetric cubic anharmonic oscillator as a physical model}, volume = {38}, year = {2005}, Bdsk-Url-1 = {https://doi.org/10.1088/0305-4470/38/29/010}} @article{Muller_2001, author = {M{\"u}ller, Thomas and Lischka, Hans}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, day = {01}, doi = {10.1007/s002140100286}, issn = {1432-2234}, journal = {Theor. Chem. Acc.}, month = {Oct}, number = {5}, pages = {369--378}, title = {Simultaneous Calculation of Rydberg and Valence Excited States of Formaldehyde}, url = {https://doi.org/10.1007/s002140100286}, volume = {106}, year = {2001}, Bdsk-Url-1 = {https://doi.org/10.1007/s002140100286}} @article{Mussard_2015, author = {B. Mussard and P. Reinhardt and J. G. \'Angy\'an and J. Toulouse}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, journal = {J. Chem. Phys.}, note = {Erratum: J. Chem. 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The ensemble Kohn\textendash{}Sham potential in the generalized version of the Krieger\textendash{}Li\textendash{}Iafrate approximation to the OPM method is obtained.}, author = {Nagy, \'A.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1088/0953-4075/34/12/305}, file = {/Users/loos/Zotero/storage/N7CH5INL/Nagy - 2001 - An alternative optimized potential method for ense.pdf}, issn = {0953-4075, 1361-6455}, journal = {J. Phys. B At. Mol. Opt. Phys.}, month = jun, number = {12}, pages = {2363-2370}, title = {An Alternative Optimized Potential Method for Ensembles of Excited States}, volume = {34}, year = {2001}, Bdsk-Url-1 = {https://doi.org/10.1088/0953-4075/34/12/305}} @article{Nagy_2005, author = {Nagy, \'A. and Liu, S. and Bartolloti, L.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.1871933}, file = {/Users/loos/Zotero/storage/J4ZHPWPL/Nagy et al. - 2005 - Generalized density functional theory for degenera.pdf}, issn = {0021-9606, 1089-7690}, journal = {J. Chem. 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Phys.}, month = {Nov}, number = {10}, pages = {7983--7992}, publisher = {AIP Publishing}, title = {Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions}, url = {http://dx.doi.org/10.1063/1.465674}, volume = {99}, year = {1993}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.465674}} @article{Nakayama_1998, author = {Nakayama, Kenichi and Nakano, Haruyuki and Hirao, Kimihiko}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1002/(SICI)1097-461X(1998)66:2<157::AID-QUA7>3.0.CO;2-U}, issn = {0020-7608, 1097-461X}, journal = {Int. J. Quantum Chem.}, number = {2}, pages = {157-175}, shorttitle = {Theoretical Study of The ?}, title = {Theoretical Study of the ???* Excited States of Linear Polyenes: {{The}} Energy Gap between {{11Bu}}+ and {{21Ag}}? States and Their Character}, volume = {66}, year = {1998}, Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1998)66:2%3C157::AID-QUA7%3E3.0.CO;2-U}} @article{Nemec_2010, author = {Nemec, Norbert and Towler, Michael D. and Needs, R. J.}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, doi = {10.1063/1.3288054}, issn = {1089-7690}, journal = {J. Chem. Phys.}, month = {Jan}, number = {3}, pages = {034111}, publisher = {AIP Publishing}, title = {Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules}, url = {http://dx.doi.org/10.1063/1.3288054}, volume = {132}, year = {2010}, Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3288054}} @book{NISTbook, address = {New York}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:37 +0100}, editor = {F. W. J. Olver and D. W. Lozier and R. F. Boisvert and C. W. 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In addition the energies have been corrected by single point calculations with a triple zeta basis augmented with diffuse functions{,} aug-cc-pVTZ. The deviations of the theoretical results from experimental electronic origins{,} which have all been measured in the gas phase with high-resolution techniques{,} were evaluated. The accuracy of SOS-CC2 is comparable to that of unscaled CC2{,} whereas ADC(2) has slightly larger errors. The lowest errors were found for SCS-CC2. All correlated wave function methods provide significantly better results than DFT with the B3LYP functional. The effects of the energy corrections from the augmented basis set and the method-consistent calculation of the zero-point vibrational corrections are small. With this benchmark set reliable reference data for 0--0 transition energies for larger organic chromophores are available that can be used to benchmark the accuracy of other quantum chemical methods such as new DFT functionals or semi-empirical methods for excitation energies and structures and thereby augments available benchmark sets augments present benchmark sets which include mainly smaller molec}, author = {Winter, Nina O. C. and Graf, Nora K. and Leutwyler, Samuel and H\"attig, Christof}, date-added = {2021-01-06 09:31:37 +0100}, date-modified = {2021-01-06 09:31:38 +0100}, doi = {10.1039/C2CP42694C}, issue = {18}, journal = {Phys. Chem. Chem. 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Phys.}, pages = {1910--1918}, publisher = {{American Institute of Physics}}, title = {A Full Coupled-cluster Singles and Doubles Model: {{The}} Inclusion of Disconnected Triples}, volume = {76}, year = {1982}, Bdsk-Url-1 = {https://doi.org/10.1063/1.443164}} @article{Raghavachari_1989, author = {Raghavachari, Krishnan and Trucks, Gary W. and Pople, John A. and {Head-Gordon}, Martin}, date-modified = {2021-01-09 22:06:52 +0100}, doi = {10.1016/S0009-2614(89)87395-6}, file = {/home/antoinem/Zotero/storage/5JRN547L/S0009261489873956.html;/home/antoinem/Zotero/storage/CBRP8PPN/S0009261489873956.html}, ids = {Raghavachari\_1989a}, journal = {Chem. Phys. Lett.}, pages = {479--483}, title = {A Fifth-Order Perturbation Comparison of Electron Correlation Theories}, volume = {157}, year = {1989}, Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(89)87395-6}} @book{Ring_1980, address = {{Berlin Heidelberg}}, author = {Ring, Peter and Schuck, Peter}, file = {/home/antoinem/Zotero/storage/R89CB5M7/9783540212065.html}, isbn = {978-3-540-21206-5}, publisher = {{Springer-Verlag}}, series = {Theoretical and {{Mathematical Physics}}, {{The Nuclear Many}}-{{Body Problem}}}, title = {The {{Nuclear Many}}-{{Body Problem}}}, year = {1980}} @article{Rishi_2016, author = {Rishi, Varun and Perera, Ajith and Bartlett, Rodney J.}, doi = {10.1063/1.4944087}, file = {/home/antoinem/Zotero/storage/EK4FK333/Rishi et al. - 2016 - Assessing the distinguishable cluster approximatio.pdf;/home/antoinem/Zotero/storage/YE9U3B2W/Rishi et al. - 2016 - Assessing the distinguishable cluster approximatio.pdf;/home/antoinem/Zotero/storage/BT4MHYGM/1.html;/home/antoinem/Zotero/storage/JGANTWRA/1.html}, ids = {Rishi\_2016a}, journal = {J. Chem. Phys.}, pages = {124117}, publisher = {{American Institute of Physics}}, title = {Assessing the Distinguishable Cluster Approximation Based on the Triple Bond-Breaking in the Nitrogen Molecule}, volume = {144}, year = {2016}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4944087}} @article{Rishi_2017, author = {Rishi, Varun and Perera, Ajith and Nooijen, Marcel and Bartlett, Rodney J.}, doi = {10.1063/1.4979078}, file = {/home/antoinem/Zotero/storage/MQ9UBCQR/Rishi et al. - 2017 - Excited states from modified coupled cluster metho.pdf;/home/antoinem/Zotero/storage/GXID7XBY/1.html}, journal = {J. Chem. Phys.}, pages = {144104}, publisher = {{American Institute of Physics}}, title = {Excited States from Modified Coupled Cluster Methods: {{Are}} They Any Better than {{EOM CCSD}}?}, volume = {146}, year = {2017}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4979078}} @article{Rishi_2019, author = {Rishi, Varun and Perera, Ajith and Bartlett, Rodney J.}, doi = {10.1080/00268976.2018.1492748}, file = {/home/antoinem/Zotero/storage/QLT2TSKT/00268976.2018.html}, journal = {Mol. Phys.}, pages = {2201--2216}, publisher = {{Taylor \& Francis}}, title = {Behind the Success of Modified Coupled-Cluster Methods: Addition by Subtraction}, volume = {117}, year = {2019}, Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2018.1492748}} @article{Rishi_2019a, author = {Rishi, Varun and Valeev, Edward F.}, doi = {10.1063/1.5097150}, file = {/home/antoinem/Zotero/storage/Q4UBAT9A/Rishi and Valeev - 2019 - Can the distinguishable cluster approximation be i.pdf;/home/antoinem/Zotero/storage/3QQRCJEV/1.html}, journal = {J. Chem. Phys.}, pages = {064102}, publisher = {{American Institute of Physics}}, title = {Can the Distinguishable Cluster Approximation Be Improved Systematically by Including Connected Triples?}, volume = {151}, year = {2019}, Bdsk-Url-1 = {https://doi.org/10.1063/1.5097150}} @article{Robinson_2011, author = {Robinson, James B. and Knowles, Peter J.}, doi = {10.1063/1.3615060}, file = {/home/antoinem/Zotero/storage/UAM53586/Robinson and Knowles - 2011 - Approximate variational coupled cluster theory.pdf;/home/antoinem/Zotero/storage/Y6Y4JHU6/1.html}, journal = {J. Chem. Phys.}, pages = {044113}, publisher = {{American Institute of Physics}}, title = {Approximate Variational Coupled Cluster Theory}, volume = {135}, year = {2011}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3615060}} @article{Robinson_2012, author = {Robinson, James B. and Knowles, Peter J.}, doi = {10.1021/ct300416b}, file = {/home/antoinem/Zotero/storage/TR2GTJVX/Robinson and Knowles - 2012 - Benchmark Quasi-Variational Coupled Cluster Calcul.pdf;/home/antoinem/Zotero/storage/SJ6H4PRB/ct300416b.html}, journal = {J. Chem. Theory Comput.}, pages = {2653--2660}, publisher = {{American Chemical Society}}, title = {Benchmark {{Quasi}}-{{Variational Coupled Cluster Calculations}} of {{Multiple Bond Breaking}}}, volume = {8}, year = {2012}, Bdsk-Url-1 = {https://doi.org/10.1021/ct300416b}} @article{Robinson_2012a, author = {Robinson, James B. and Knowles, Peter J.}, doi = {10.1063/1.3680560}, file = {/home/antoinem/Zotero/storage/K6GAYTY2/Robinson and Knowles - 2012 - Quasi-variational coupled cluster theory.pdf;/home/antoinem/Zotero/storage/XESKATQJ/1.html}, journal = {J. Chem. Phys.}, pages = {054114}, publisher = {{American Institute of Physics}}, title = {Quasi-Variational Coupled Cluster Theory}, volume = {136}, year = {2012}, Bdsk-Url-1 = {https://doi.org/10.1063/1.3680560}} @article{Robinson_2012b, author = {Robinson, James B. and Knowles, Peter J.}, doi = {10.1063/1.4738758}, file = {/home/antoinem/Zotero/storage/DS5T66M7/Robinson and Knowles - 2012 - Application of the quasi-variational coupled clust.pdf;/home/antoinem/Zotero/storage/BINMZIJ9/1.html}, journal = {J. Chem. Phys.}, pages = {054301}, publisher = {{American Institute of Physics}}, title = {Application of the Quasi-Variational Coupled Cluster Method to the Nonlinear Optical Properties of Model Hydrogen Systems}, volume = {137}, year = {2012}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4738758}} @article{Romero_2018, author = {Romero, Jonathan and Babbush, Ryan and McClean, Jarrod R. and Hempel, Cornelius and Love, Peter J. and {Aspuru-Guzik}, Al{\'a}n}, doi = {10.1088/2058-9565/aad3e4}, file = {/home/antoinem/Zotero/storage/WFUFA7S7/Romero et al. - 2018 - Strategies for quantum computing molecular energie.pdf}, journal = {Quantum Sci. Technol.}, pages = {014008}, publisher = {{IOP Publishing}}, title = {Strategies for Quantum Computing Molecular Energies Using the Unitary Coupled Cluster Ansatz}, volume = {4}, year = {2018}, Bdsk-Url-1 = {https://doi.org/10.1088/2058-9565/aad3e4}} @article{Scuseria_1987, author = {Scuseria, Gustavo E. and Schaefer, Henry F.}, date-modified = {2021-01-09 22:06:55 +0100}, doi = {10.1016/0009-2614(87)85122-9}, file = {/home/antoinem/Zotero/storage/5ZZTM4NF/0009261487851229.html;/home/antoinem/Zotero/storage/G2P36H9G/0009261487851229.html}, ids = {Scuseria\_1987b}, journal = {Chem. Phys. Lett.}, pages = {354--358}, title = {The Optimization of Molecular Orbitals for Coupled Cluster Wavefunctions}, volume = {142}, year = {1987}, Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(87)85122-9}} @article{Scuseria_1987a, author = {Scuseria, Gustavo E. and Scheiner, Andrew C. and Lee, Timothy J. and Rice, Julia E. and Schaefer, Henry F.}, doi = {10.1063/1.452039}, file = {/home/antoinem/Zotero/storage/JJ4FD5WT/1.html}, journal = {J. Chem. Phys.}, pages = {2881--2890}, publisher = {{American Institute of Physics}}, title = {The Closed-shell Coupled Cluster Single and Double Excitation ({{CCSD}}) Model for the Description of Electron Correlation. {{A}} Comparison with Configuration Interaction ({{CISD}}) Results}, volume = {86}, year = {1987}, Bdsk-Url-1 = {https://doi.org/10.1063/1.452039}} @article{Scuseria_1988, author = {Scuseria, Gustavo E. and Janssen, Curtis L. and Schaefer, Henry F.}, doi = {10.1063/1.455269}, file = {/home/antoinem/Zotero/storage/9WA3EV8K/1.html}, journal = {J. Chem. Phys.}, pages = {7382--7387}, publisher = {{American Institute of Physics}}, title = {An Efficient Reformulation of the Closed-shell Coupled Cluster Single and Double Excitation ({{CCSD}}) Equations}, volume = {89}, year = {1988}, Bdsk-Url-1 = {https://doi.org/10.1063/1.455269}} @article{Scuseria_1989, author = {Scuseria, Gustavo E. and Schaefer, Henry F.}, doi = {10.1063/1.455827}, file = {/home/antoinem/Zotero/storage/YNFKG9ZN/1.html}, journal = {J. Chem. Phys.}, pages = {3700--3703}, publisher = {{American Institute of Physics}}, title = {Is Coupled Cluster Singles and Doubles ({{CCSD}}) More Computationally Intensive than Quadratic Configuration Interaction ({{QCISD}})?}, volume = {90}, year = {1989}, Bdsk-Url-1 = {https://doi.org/10.1063/1.455827}} @article{Scuseria_1995, author = {Scuseria, Gustavo E.}, doi = {10.1002/qua.560550211}, file = {/home/antoinem/Zotero/storage/BUZE3QDF/Scuseria - 1995 - On the connections between Brueckner--coupled-clust.pdf;/home/antoinem/Zotero/storage/X3PVM7GA/qua.html}, journal = {Int. J. Quantum Chem.}, pages = {165--171}, title = {On the Connections between {{Brueckner}}\textendash Coupled-Cluster, Density-Dependent {{Hartree}}\textendash{{Fock}}, and Density Functional Theory}, volume = {55}, year = {1995}, Bdsk-Url-1 = {https://doi.org/10.1002/qua.560550211}} @book{Shavitt_2009, address = {{Cambridge}}, author = {Shavitt, Isaiah and Bartlett, Rodney J.}, doi = {10.1017/CBO9780511596834}, file = {/home/antoinem/Zotero/storage/HCDGARAQ/Shavitt and Bartlett - 2009 - Many-Body Methods in Chemistry and Physics MBPT a.pdf;/home/antoinem/Zotero/storage/3B8MK5GF/D12027E4DAF75CE8214671D842C6B80C.html}, isbn = {978-0-521-81832-2}, publisher = {{Cambridge University Press}}, series = {Cambridge {{Molecular Science}}}, title = {Many-{{Body Methods}} in {{Chemistry}} and {{Physics}}: {{MBPT}} and {{Coupled}}-{{Cluster Theory}}}, year = {2009}, Bdsk-Url-1 = {https://doi.org/10.1017/CBO9780511596834}} @article{Shepherd_2016, author = {Shepherd, James J. and Henderson, Thomas M. and Scuseria, Gustavo E.}, doi = {10.1063/1.4942770}, file = {/home/antoinem/Zotero/storage/MTE8NM4A/Shepherd et al. - 2016 - Using full configuration interaction quantum Monte.pdf;/home/antoinem/Zotero/storage/MU5NRJNS/1.html}, journal = {J. Chem. Phys.}, pages = {094112}, publisher = {{American Institute of Physics}}, title = {Using Full Configuration Interaction Quantum {{Monte Carlo}} in a Seniority Zero Space to Investigate the Correlation Energy Equivalence of Pair Coupled Cluster Doubles and Doubly Occupied Configuration Interaction}, volume = {144}, year = {2016}, Bdsk-Url-1 = {https://doi.org/10.1063/1.4942770}} @article{Smith_1965, author = {Smith, Darwin W. and Fogel, Sidney J.}, doi = {10.1063/1.1701519}, file = {/home/antoinem/Zotero/storage/IUSIWIQU/1.html}, journal = {J. Chem. Phys.}, pages = {S91-S96}, publisher = {{American Institute of Physics}}, title = {Natural {{Orbitals}} and {{Geminals}} of the {{Beryllium Atom}}}, volume = {43}, year = {1965}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1701519}} @incollection{Surjan_2010, address = {{Dordrecht}}, author = {Surj{\'a}n, P{\'e}ter R. and Szabados, {\'A}gnes}, booktitle = {Recent {{Progress}} in {{Coupled Cluster Methods}}: {{Theory}} and {{Applications}}}, doi = {10.1007/978-90-481-2885-3_19}, editor = {C{\'a}rsky, Petr and Paldus, Josef and Pittner, Jir{\'\i}}, file = {/home/antoinem/Zotero/storage/W2VI6LTN/Surj{\'a}n and Szabados - 2010 - On The Coupled-Cluster Equations. Stability Analys.pdf}, isbn = {978-90-481-2885-3}, pages = {513--534}, publisher = {{Springer Netherlands}}, series = {Challenges and {{Advances}} in {{Computational Chemistry}} and {{Physics}}}, 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{Surjan_2012, author = {Surj{\'a}n, P{\'e}ter R. and Szabados, {\'A}gnes and Jeszenszki, P{\'e}ter and Zoboki, Tam{\'a}s}, doi = {10.1007/s10910-011-9849-9}, file = {/home/antoinem/Zotero/storage/LJ85ETFC/Surj{\'a}n et al. - 2012 - Strongly orthogonal geminals size-extensive and v.pdf}, journal = {J Math Chem}, pages = {534--551}, title = {Strongly Orthogonal Geminals: Size-Extensive and Variational Reference States}, volume = {50}, year = {2012}, Bdsk-Url-1 = {https://doi.org/10.1007/s10910-011-9849-9}} @book{Szabo_1996, address = {{Mineola, N.Y}}, author = {Szabo, Attila and Ostlund, Neil S.}, isbn = {978-0-486-69186-2}, lccn = {QD462 .S95 1996}, publisher = {{Dover Publications}}, title = {Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory}, year = {1996}} @article{Szalay_1995, author = {Szalay, P{\'e}ter G. and Nooijen, Marcel and Bartlett, Rodney J.}, doi = {10.1063/1.469641}, file = {/home/antoinem/Zotero/storage/D8R228UG/1.html}, journal = {J. Chem. Phys.}, pages = {281--298}, publisher = {{American Institute of Physics}}, title = {Alternative Ans\"atze in Single Reference Coupled-cluster Theory. {{III}}. {{A}} Critical Analysis of Different Methods}, volume = {103}, year = {1995}, Bdsk-Url-1 = {https://doi.org/10.1063/1.469641}} @article{Taube_2006, author = {Taube, Andrew G. and Bartlett, Rodney J.}, doi = {10.1002/qua.21198}, file = {/home/antoinem/Zotero/storage/8TAJIR45/qua.html}, journal = {Int. J. Quantum Chem.}, pages = {3393--3401}, title = {New Perspectives on Unitary Coupled-Cluster Theory}, volume = {106}, year = {2006}, Bdsk-Url-1 = {https://doi.org/10.1002/qua.21198}} @article{Tecmer_2014, author = {Tecmer, Pawe{\l} and Boguslawski, Katharina and Johnson, Paul A. and Limacher, Peter A. and Chan, Matthew and Verstraelen, Toon and Ayers, Paul W.}, doi = {10.1021/jp502127v}, file = {/home/antoinem/Zotero/storage/Q2XDCYBY/Tecmer et al. - 2014 - Assessing the Accuracy of New Geminal-Based Approa.pdf;/home/antoinem/Zotero/storage/GNPWKYBS/jp502127v.html}, journal = {J. Phys. Chem. A}, pages = {9058--9068}, publisher = {{American Chemical Society}}, title = {Assessing the {{Accuracy}} of {{New Geminal}}-{{Based Approaches}}}, volume = {118}, year = {2014}, Bdsk-Url-1 = {https://doi.org/10.1021/jp502127v}} @article{Tecmer_2015, author = {Tecmer, Pawe{\l} and Boguslawski, Katharina and Ayers, Paul W.}, doi = {10.1039/C4CP05293E}, file = {/home/antoinem/Zotero/storage/XPJR6GIB/unauth.html}, journal = {Phys. Chem. Chem. Phys.}, pages = {14427--14436}, publisher = {{The Royal Society of Chemistry}}, title = {Singlet Ground State Actinide Chemistry with Geminals}, volume = {17}, year = {2015}, Bdsk-Url-1 = {https://doi.org/10.1039/C4CP05293E}} @article{Thouless_1960, author = {Thouless, D. J.}, doi = {10.1016/0029-5582(60)90048-1}, file = {/home/antoinem/Zotero/storage/S3P8LGRT/0029558260900481.html}, journal = {Nuc. 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Chim. Acta}, pages = {133--143}, title = {Complete Multi-Configuration Self-Consistent Field Theory}, volume = {7}, year = {1967}, Bdsk-Url-1 = {https://doi.org/10.1007/BF01151915}} @article{Verschelde_1994, author = {Verschelde, Jan and Cools, Ronald}, doi = {10.1016/0377-0427(94)90329-8}, file = {/home/antoinem/Zotero/storage/PVNJ4HY7/Verschelde and Cools - 1994 - Symmetric homotopy construction.pdf;/home/antoinem/Zotero/storage/QHP6VGMW/0377042794903298.html}, journal = {J. Comp. App. Math.}, pages = {575--592}, title = {Symmetric Homotopy Construction}, volume = {50}, year = {1994}, Bdsk-Url-1 = {https://doi.org/10.1016/0377-0427(94)90329-8}} @article{Weinhold_1967, author = {Weinhold, Frank and Wilson, E. Bright}, doi = {10.1063/1.1841109}, file = {/home/antoinem/Zotero/storage/ZQGEKBXV/1.html}, journal = {J. Chem. Phys.}, pages = {2752--2758}, publisher = {{American Institute of Physics}}, title = {Reduced {{Density Matrices}} of {{Atoms}} and {{Molecules}}. {{I}}. {{The}} 2 {{Matrix}} of {{Double}}-{{Occupancy}}, {{Configuration}}-{{Interaction Wavefunctions}} for {{Singlet States}}}, volume = {46}, year = {1967}, Bdsk-Url-1 = {https://doi.org/10.1063/1.1841109}} @article{Wick_1950, author = {Wick, G. C.}, doi = {10.1103/PhysRev.80.268}, file = {/home/antoinem/Zotero/storage/4VNM94R4/PhysRev.80.html;/home/antoinem/Zotero/storage/QLKHYATG/PhysRev.80.html}, ids = {Wick\_1950a}, journal = {Phys. Rev.}, pages = {268--272}, publisher = {{American Physical Society}}, title = {The {{Evaluation}} of the {{Collision Matrix}}}, volume = {80}, year = {1950}, Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.80.268}} @article{Zivkovic_1978, author = {{\v Z}ivkovi{\'c}, Tomislav P. and Monkhorst, Hendrik J.}, doi = {10.1063/1.523761}, file = {/home/antoinem/Zotero/storage/YZRH66CZ/1.html}, journal = {J. Math. Phys.}, pages = {1007--1022}, publisher = {{American Institute of Physics}}, title = {Analytic Connection between Configuration\textendash Interaction and Coupled-cluster Solutions}, volume = {19}, year = {1978}, Bdsk-Url-1 = {https://doi.org/10.1063/1.523761}} @article{Olsen_1989, abstract = {Using a split valence with diffuse and polarization functions full configuration interaction excitation energies, transition moments and polarizabilities have been calculated for CH+. Comparisons have been made with multiconfiguration linear response calculations for various active orbital spaces and the active orbital space that gives results close to the full configuration interaction limit has been established.}, author = {Jeppe Olsen and Alfredo M.S{\'a}nchez {De Me{\'r}as} and Hans J{\o}rgen Aa. Jensen and Poul J{\o}rgensen}, doi = {https://doi.org/10.1016/0009-2614(89)85373-4}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, number = {4}, pages = {380-386}, title = {Excitation energies, transition moments and dynamic polarizabilities for CH+. A comparison of multiconfigurational linear response and full configuration interaction calculations}, url = {https://www.sciencedirect.com/science/article/pii/0009261489853734}, volume = {154}, year = {1989}, Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/0009261489853734}, Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(89)85373-4}} @article{Koch_1995, abstract = {Excitation energies in the coupled cluster model hierarchy CCS, CC2, CCSD and CC3 have been calculated for Ne, BH and CH2 and compared with full configuration interaction (FCI) results. Single replacement dominated excitations are improved at each level in this hierarchy, with a decrease in the error compared to FCI of about a factor of three at each level. This decrease is in accordance with the fact that the single replacement dominated excitations in CCS, CC2, CCSD and CC3 are correct through respectively first, second and third order in the fluctuation potential. The improvement from CC2 to CCSD is due to the fact that CCSD gives a full coupled cluster treatment in the singles, doubles space. Double replacement dominated excitations can only be described at the CCSD and CC3 levels, and are correct through first and second order, respectively. The CC3 double replacement dominated excitations have similar quality as the single replacement dominated excitations in CC2. The scaling of CCS, CC2, CCSD and CC3 is N4, N5, N6 and N7, respectively, where N is the number of orbitals.}, author = {Henrik Koch and Ove Christiansen and Poul J{\o}rgensen and Jeppe Olsen}, doi = {https://doi.org/10.1016/0009-2614(95)00914-P}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, number = {1}, pages = {75-82}, title = {Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models}, url = {https://www.sciencedirect.com/science/article/pii/000926149500914P}, volume = {244}, year = {1995}, Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/000926149500914P}, Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(95)00914-P}} @article{Carter-Fenk_2020, author = {Carter-Fenk, Kevin and Herbert, John M.}, date-modified = {2021-03-23 22:42:36 +0100}, doi = {10.1021/acs.jctc.0c00502}, journal = {J. Chem. Theory Comput.}, number = {8}, pages = {5067-5082}, title = {State-Targeted Energy Projection: A Simple and Robust Approach to Orbital Relaxation of Non-Aufbau Self-Consistent Field Solutions}, volume = {16}, year = {2020}, Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.0c00502}} @misc{Hait_2021, archiveprefix = {arXiv}, author = {Diptarka Hait and Martin Head-Gordon}, eprint = {2103.04573}, primaryclass = {physics.chem-ph}, title = {Orbital Optimized Density Functional Theory for Electronic Excited States}, year = {2021}} @article{Nowak_2019, abstract = {We scrutinize the performance of different variants of equation of motion coupled cluster (EOM-CC) methods to predict electronic excitation energies and excited state potential energy surfaces in closed-shell actinide species. We focus our analysis on various recently presented pair coupled cluster doubles (pCCD) models [J. Chem. Phys.{,} 2016{,} 23{,} 234105 and J. Chem. Theory Comput.{,} 2019{,} 15{,} 18--24] and compare their performance to the conventional EOM-CCSD approach and to the completely renormalized EOM-CCSD with perturbative triples ansatz. Since the single-reference pCCD model allows us to efficiently describe static/nondynamic electron correlation{,} while dynamical electron correlation is accounted for a posteriori{,} the investigated pCCD-based methods represent a good compromise between accuracy and computational cost. Such a feature is particularly advantageous when modelling electronic structures of actinide-containing compounds with stretched bonds. Our work demonstrates that EOM-pCCD-based methods reliably predict electronic spectra of small actinide building blocks containing thorium{,} uranium{,} and protactinium atoms. Specifically{,} the standard errors in adiabatic and vertical excitation energies obtained by the conventional EOM-CCSD approach are reduced by a factor of 2 when employing the EOM-pCCD-LCCSD variant resulting in a mean error of 0.05 eV and a standard deviation of 0.25 eV.}, author = {Nowak, Artur and Tecmer, Pawe{\l} and Boguslawski, Katharina}, doi = {10.1039/C9CP03678D}, issue = {35}, journal = {Phys. Chem. Chem. Phys.}, pages = {19039-19053}, publisher = {The Royal Society of Chemistry}, title = {Assessing the accuracy of simplified coupled cluster methods for electronic excited states in f0 actinide compounds}, url = {http://dx.doi.org/10.1039/C9CP03678D}, volume = {21}, year = {2019}, Bdsk-Url-1 = {http://dx.doi.org/10.1039/C9CP03678D}} @article{Kowalski_2001b, abstract = {The recently developed equation-of-motion coupled-cluster (EOMCC) method with singles, doubles, and a selected set of triples defined through active orbitals (EOMCCSDt) is applied to the excited-state potential energy curves of the CH+ ion. The results are compared with the EOMCCSD (EOMCC singles and doubles), EOMCCSDT (EOMCC singles, doubles, and triples), and full configuration interaction results. It is demonstrated that the EOMCCSDt method provides the excited-state potentials of the EOMCCSDT quality and that the EOMCCSDt and EOMCCSDT methods restore the asymptotic degeneracy of excited states, which is broken by the EOMCCSD and other EOMCC doubles models.}, author = {Karol Kowalski and Piotr Piecuch}, date-modified = {2021-03-23 22:43:05 +0100}, doi = {https://doi.org/10.1016/S0009-2614(01)01010-7}, issn = {0009-2614}, journal = {Chem. Phys. Lett.}, number = {1}, pages = {237-246}, title = {Excited-state potential energy curves of CH+: a comparison of the EOMCCSDt and full EOMCCSDT results}, url = {https://www.sciencedirect.com/science/article/pii/S0009261401010107}, volume = {347}, year = {2001}, Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0009261401010107}, Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(01)01010-7}}