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%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2020-10-20 14:42:08 +0200
%% Saved with string encoding Unicode (UTF-8)
@article{Zhang_2004,
Author = {Zhang, Fan and Burke, Kieron},
Date-Added = {2020-10-20 14:41:53 +0200},
Date-Modified = {2020-10-20 14:42:07 +0200},
Doi = {10.1103/PhysRevA.69.052510},
Journal = {Phys. Rev. A},
Pages = {052510},
Title = {Adiabatic connection for near degenerate excited states},
Volume = {69},
Year = {2004},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.69.052510},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.69.052510}}
@article{Marut_2020,
Author = {C. Marut and B. Senjean and E. Fromager and P. F. Loos},
Date-Added = {2020-10-20 11:41:05 +0200},
Date-Modified = {2020-10-20 14:38:50 +0200},
Doi = {10.1039/d0fd00059k},
Journal = {Faraday. Discuss.},
Title = {Weight dependence of local exchange-correlation functionals in ensemble density-functional theory: double excitations in two-electron systems},
Year = {advance article},
Bdsk-Url-1 = {https://doi.org/10.1039/d0fd00059k}}
@article{Bottcher_1974,
Author = {C. Bottcher and K. Docken},
Date-Added = {2020-10-20 11:40:00 +0200},
Date-Modified = {2020-10-20 11:40:00 +0200},
Doi = {10.1088/0022-3700/7/1/002},
Journal = {J. Phys. B: At. Mol. Phys.},
Pages = {L5},
Title = {Autoionizing States of the Hydrogen Molecule.},
Volume = {7},
Year = {1974},
Bdsk-Url-1 = {https://doi.org/10.1088/0022-3700/7/1/002}}
@article{Burges_1995,
Author = {A. Burgers and D. Wintgen and J.-M. Rost},
Date-Added = {2020-10-20 11:39:21 +0200},
Date-Modified = {2020-10-20 11:39:21 +0200},
Doi = {10.1088/0953-4075/28/15/010},
Journal = {J. Phys. B: At. Mol. Opt. Phys.},
Pages = {3163--3183},
Title = {Highly doubly excited S states of the helium atom},
Volume = {28},
Year = {1995},
Bdsk-Url-1 = {https://doi.org/10.1088/0953-4075/28/15/010}}
@article{Madden_1963,
Author = {R. P. Madden and K. Codling},
Date-Added = {2020-10-20 11:38:50 +0200},
Date-Modified = {2020-10-20 11:38:50 +0200},
Doi = {10.1103/PhysRevLett.10.516},
Journal = {Phys. Rev. Lett.},
Pages = {516},
Title = {New Autoionizing Atomic Energy Levels in He, Ne, and Ar},
Volume = {10},
Year = {1963},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.10.516}}
@article{Hesselmann_2011,
Author = {He{\ss}elmann,Andreas and G{\"o}rling,Andreas},
Date-Added = {2020-10-16 09:43:08 +0200},
Date-Modified = {2020-10-16 09:54:24 +0200},
Doi = {10.1063/1.3517312},
Journal = {The Journal of Chemical Physics},
Number = {3},
Pages = {034120},
Title = {Efficient exact-exchange time-dependent density-functional theory methods and their relation to time-dependent Hartree--Fock},
Volume = {134},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3517312}}
@article{Hellgren_2012,
Author = {Hellgren, Maria and Gross, E. K. U.},
Date-Added = {2020-10-16 09:38:19 +0200},
Date-Modified = {2020-10-16 09:54:49 +0200},
Doi = {10.1103/PhysRevA.85.022514},
Journal = {Phys. Rev. A},
Pages = {022514},
Title = {Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory},
Volume = {85},
Year = {2012},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.85.022514},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.85.022514}}
@article{Hellgren_2013,
Author = {Hellgren, Maria and Gross, E. K. U.},
Date-Added = {2020-10-16 09:37:50 +0200},
Date-Modified = {2020-10-16 09:54:42 +0200},
Doi = {10.1103/PhysRevA.88.052507},
Journal = {Phys. Rev. A},
Pages = {052507},
Title = {Discontinuous functional for linear-response time-dependent density-functional theory: The exact-exchange kernel and approximate forms},
Volume = {88},
Year = {2013},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.88.052507},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.88.052507}}
@article{Staroverov_1998,
Abstract = {A technique for reducing computational effort in multireference second-order perturbation theory with very large complete active space {\v Z}CAS. SCF reference functions is proposed. This is achieved by construction of an effective Hamiltonian within the space of configurations dominating the reference function expansion. The method is tested on the standard problems of singlet\textendash{}triplet {\v Z}1A1\textendash{}3B1. separation in the CH 2 radical and vertical excitation energies in formaldehyde. Numerical results show that good accuracy can be obtained even with substantially reduced model spaces. q 1998 Elsevier Science B.V. All rights reserved.},
Author = {Staroverov, Viktor N. and Davidson, Ernest R.},
Date-Added = {2020-09-01 13:18:30 +0200},
Date-Modified = {2020-09-01 13:18:30 +0200},
Doi = {10.1016/S0009-2614(98)01092-6},
File = {/Users/loos/Zotero/storage/EBHP4UN5/Staroverov and Davidson - 1998 - The reduced model space method in multireference s.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = nov,
Number = {5-6},
Pages = {435-444},
Title = {The Reduced Model Space Method in Multireference Second-Order Perturbation Theory},
Volume = {296},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(98)01092-6}}
@article{Rawlings_1983,
Author = {Rawlings, Diane C and Davidson, Ernest R},
Date-Added = {2020-09-01 13:18:01 +0200},
Date-Modified = {2020-09-01 13:18:20 +0200},
Doi = {10.1016/0009-2614(83)80080-3},
File = {/Users/loos/Zotero/storage/W9ZT5W8N/RAILINGS and DAVIDSON - 1983 - THE RAYLEIGH-SCHRijDINGER BK METHOD APPLIED TO THE.pdf},
Journal = {Chem. Phys. Lett.},
Number = {5},
Pages = {4},
Title = {{{The Rayleigh}}-{{Schrodinger Bk Method Applied To The Lower Electronic States Of Pyrrole}}},
Volume = {98},
Year = {1983},
Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(83)80080-3}}
@article{Davidson_1981,
Author = {Davidson, Ernest R. and McMurchie, Larry E. and Day, Sheryl J.},
Date-Added = {2020-09-01 13:17:55 +0200},
Date-Modified = {2020-09-01 13:17:55 +0200},
Doi = {10.1063/1.440954},
File = {/Users/loos/Zotero/storage/BWUPHNX4/Davidson et al. - 1981 - The iBi sub iKi sub method Applica.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {10},
Pages = {5491--5496},
Shorttitle = {The {{{\emph{B}}}} {\textsubscript{ }}{{{\textsubscript{{\emph{K}}}}}}{\textsubscript{ }} Method},
Title = {The {{{\emph{B}}}} {\textsubscript{ }}{{{\textsubscript{{\emph{K}}}}}}{\textsubscript{ }} Method: {{Application}} to Methylene},
Volume = {74},
Year = {1981},
Bdsk-Url-1 = {https://doi.org/10.1063/1.440954}}
@article{Nitzsche_1978b,
Abstract = {A b initio SCF-CI calculations have been performed on several states of N-methylacetamide near the ground-state equilibrium geometry. The 3 m * state is predicted to lie about 0.5-0.6 eV above the 3 n \textasciitilde{} s*tate. The 3 n \textasciitilde{} s*tate is expected to lie about 0.2-0.3 eV below the experimental l n r * state at 5.5 eV. The I K K * , IK\textasciitilde{}P,,and ln3p configurations are predicted to be strongly mixed, giving three states of large oscillator strength in the region of the broad V band of the absorption spectrum.},
Author = {Nitzsche, Larry E. and Davidson, Ernest R.},
Date-Added = {2020-09-01 13:17:49 +0200},
Date-Modified = {2020-09-01 13:17:49 +0200},
Doi = {10.1021/ja00491a013},
File = {/Users/loos/Zotero/storage/DVYMZD27/Nitzsche and Davidson - 1978 - Ab initio calculation of some vertical excitation .pdf},
Issn = {0002-7863},
Journal = {J. Am. Chem. Soc.},
Language = {en},
Month = nov,
Number = {23},
Pages = {7201--7204},
Title = {Ab Initio Calculation of Some Vertical Excitation Energies of {{N}}-Methylacetamide},
Volume = {100},
Year = {1978},
Bdsk-Url-1 = {https://doi.org/10.1021/ja00491a013}}
@article{LiManni_2013,
Abstract = {A new multiconfigurational quantum chemical method, SplitGAS, is presented. The configuration interaction expansion, generated from a generalized active space, GAS, wave function is split in two parts, a principal part containing the most relevant configurations and an extended part containing less relevant, but not negligible, configurations. The partition is based on an orbital criterion. The SplitGAS method has been employed to study the HF, N2, and Cr2 molecules. The results on these systems, especially on the challenging, multiconfigurational Cr2 molecule, are satisfactory. While SplitGAS is comparable with the GASSCF method in terms of memory requirements, it performs better than the complete active space method followed by second-order perturbation theory, CASPT2, in terms of equilibrium bond length, dissociation energy, and vibrational properties.},
Author = {Li Manni, Giovanni and Ma, Dongxia and Aquilante, Francesco and Olsen, Jeppe and Gagliardi, Laura},
Date-Added = {2020-09-01 13:17:43 +0200},
Date-Modified = {2020-09-01 13:17:43 +0200},
Doi = {10.1021/ct400046n},
File = {/Users/loos/Zotero/storage/TKY5BQKF/Li Manni et al. - 2013 - SplitGAS Method for Strong Correlation and the Cha.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = aug,
Number = {8},
Pages = {3375-3384},
Title = {{{SplitGAS Method}} for {{Strong Correlation}} and the {{Challenging Case}} of {{Cr}} {\textsubscript{2}}},
Volume = {9},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1021/ct400046n}}
@article{Gershgorn_1968,
Author = {Gershgorn, Z. and Shavitt, I.},
Date-Added = {2020-09-01 13:17:05 +0200},
Date-Modified = {2020-09-01 13:17:05 +0200},
Doi = {10.1002/qua.560020603},
File = {/Users/loos/Zotero/storage/VPC9E83K/Gershgorn and Shavitt - 1968 - An application of perturbation theory ideas in con.pdf},
Issn = {0020-7608, 1097-461X},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Month = nov,
Number = {6},
Pages = {751--759},
Title = {An Application of Perturbation Theory Ideas in Configuration Interaction Calculations},
Volume = {2},
Year = {1968},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.560020603}}
@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 wave-operator R which is the analogue of the wave-operator Omega 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 GDPT with respect to standard degenerate perturbation theory (DPT). Continuity of the solutions is also checked in the presence of an intruder state.},
Author = {J P Malrieu and P Durand and J P Daudey},
Date-Added = {2020-09-01 13:10:57 +0200},
Date-Modified = {2020-09-01 13:19:11 +0200},
Doi = {10.1088/0305-4470/18/5/014},
Journal = {J. Phys. A: Math. Theor.},
Month = {apr},
Number = {5},
Pages = {809--826},
Publisher = {{IOP} Publishing},
Title = {Intermediate Hamiltonians as a new class of effective Hamiltonians},
Url = {https://doi.org/10.1088%2F0305-4470%2F18%2F5%2F014},
Volume = {18},
Year = 1985,
Bdsk-Url-1 = {https://doi.org/10.1088%2F0305-4470%2F18%2F5%2F014},
Bdsk-Url-2 = {https://doi.org/10.1088/0305-4470/18/5/014}}
@article{Dvorak_2019b,
Author = {M. Dvorak and D. Golze and P. Rinke},
Date-Added = {2020-09-01 12:56:52 +0200},
Date-Modified = {2020-09-01 12:57:50 +0200},
Doi = {10.1103/PhysRevMaterials.3.070801},
Journal = {Phys. Rev. Mat.},
Pages = {070801(R)},
Title = {Quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with $GW$/BSE},
Volume = {3},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.99.115134}}
@article{Dvorak_2019a,
Author = {M. Dvorak and P. Rinke},
Date-Added = {2020-09-01 12:55:55 +0200},
Date-Modified = {2020-09-01 12:56:40 +0200},
Doi = {10.1103/PhysRevB.99.115134},
Journal = {Phys. Rev. B},
Pages = {115134},
Title = {Dynamical configuration interaction: Quantum embedding that combines wave functions and Green's functions},
Volume = {99},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.99.115134}}
@article{Gunnarsson_1976,
Author = {Gunnarsson, O. and Lundqvist, B. I.},
Date-Added = {2020-08-28 14:22:38 +0200},
Date-Modified = {2020-08-28 14:22:38 +0200},
Doi = {10.1103/PhysRevB.13.4274},
Issue = {10},
Journal = {Phys. Rev. B},
Month = {May},
Numpages = {0},
Pages = {4274--4298},
Publisher = {American Physical Society},
Title = {Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.13.4274},
Volume = {13},
Year = {1976},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.13.4274},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.13.4274}}
@article{Langreth_1975,
Author = {D.C. Langreth and J.P. Perdew},
Date-Added = {2020-08-28 14:22:28 +0200},
Date-Modified = {2020-08-28 14:26:09 +0200},
Doi = {https://doi.org/10.1016/0038-1098(79)90254-0},
Issn = {0038-1098},
Journal = {Solid State Commun.},
Number = {8},
Pages = {567 - 571},
Title = {The gradient approximation to the exchange-correlation energy functional: A generalization that works},
Url = {http://www.sciencedirect.com/science/article/pii/0038109879902540},
Volume = {31},
Year = {1979},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0038109879902540},
Bdsk-Url-2 = {https://doi.org/10.1016/0038-1098(79)90254-0}}
@article{Teh_2019,
Author = {H.-H. Teh and J. E. Subotnik},
Date-Added = {2020-08-27 17:31:44 +0200},
Date-Modified = {2020-08-27 17:33:14 +0200},
Doi = {10.1021/acs.jpclett.9b00981},
Journal = {J. Phys. Chem. Lett.},
Pages = {3426--3432},
Title = {The Simplest Possible Approach for Simulating S0−S1 Conical Intersections with DFT/TDDFT: Adding One Doubly Excited Configuration},
Volume = {10},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.9b00981}}
@article{Loos_2020e,
Author = {Pierre-Francois Loos and Xavier Blase},
Date-Modified = {2020-10-15 22:26:21 +0200},
Doi = {10.1063/5.0023168},
Journal = {J. Chem. Phys.},
Pages = {114120},
Title = {{{Dynamical Correction to the Bethe-Salpeter Equation Beyond the Plasmon-Pole Approximation}}},
Volume = {153},
Year = {2020},
Bdsk-Url-1 = {https://doi.org/10.1063/5.0023168}}
@article{Lowdin_1963,
Author = {P. L{\"o}wdin},
Date-Added = {2020-07-20 08:49:22 +0200},
Date-Modified = {2020-07-20 08:52:15 +0200},
Doi = {10.1016/0022-2852(63)90151-6},
Journal = {J. Mol. Spectrosc.},
Pages = {12--33},
Title = {Studies in perturbation theory: Part I. An elementary iteration-variation procedure for solving the Schr{\"o}dinger equation by partitioning technique},
Volume = {10},
Year = {1963},
Bdsk-Url-1 = {https://doi.org/10.1016/0022-2852(63)90151-6}}
@article{Petersilka_1996,
Author = {M. Petersilka and U. J. Gossmann and E. K. U. Gross},
Date-Added = {2020-06-26 09:43:33 +0200},
Date-Modified = {2020-08-28 13:56:10 +0200},
Doi = {10.1103/PhysRevLett.76.1212},
Journal = {Phys. Rev. Lett.},
Pages = {1212},
Title = {Excitation Energies From Time-Dependent Density-Functional Theory},
Volume = {76},
Year = {1996},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.76.1212}}
@article{Nielsen_1980,
Author = {Egon S. Nielsen and Poul Jorgensen},
Date-Added = {2020-06-22 20:37:32 +0200},
Date-Modified = {2020-06-22 20:38:12 +0200},
Doi = {10.1063/1.440119},
Journal = {J. Chem. Phys.},
Pages = {6238},
Title = {Transition moments and dynamic polarizabilities in a second order polarization propagator approach},
Volume = {73},
Year = {1980},
Bdsk-Url-1 = {https://doi.org/10.1063/1.440119}}
@article{Oddershede_1977,
Author = {Jens Oddershede and Poul Jorgensen},
Date-Added = {2020-06-22 20:36:10 +0200},
Date-Modified = {2020-06-22 20:36:52 +0200},
Doi = {10.1063/1.434118},
Journal = {J. Chem. Phys.},
Pages = {1541},
Title = {An order analysis of the particle--hole propagator},
Volume = {66},
Year = {1977},
Bdsk-Url-1 = {https://doi.org/10.1063/1.434118}}
@phdthesis{Huix-Rotllant_PhD,
Author = {M. Huix-Rotllant},
Date-Added = {2020-06-22 20:32:30 +0200},
Date-Modified = {2020-06-22 20:34:35 +0200},
School = {Universit{\'e} de Grenoble},
Title = {Improved correlation kernels for linear-response time-dependent density-functional theory},
Url = {https://tel.archives-ouvertes.fr/tel-00680039/},
Year = {2011},
Bdsk-Url-1 = {https://tel.archives-ouvertes.fr/tel-01027522}}
@article{Blase_2020,
Author = {X. Blase and I. Duchemin and D. Jacquemin and P. F. Loos},
Date-Added = {2020-06-22 09:07:38 +0200},
Date-Modified = {2020-09-08 20:26:11 +0200},
Doi = {10.1021/acs.jpclett.0c01875},
Journal = {J. Phys. Chem. Lett.},
Pages = {7371},
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{Loos_2020d,
Author = {P. F. Loos and E. Fromager},
Date-Added = {2020-06-21 21:41:42 +0200},
Date-Modified = {2020-06-21 21:42:24 +0200},
Doi = {10.1063/5.0007388},
Journal = {J. Chem. Phys.},
Pages = {214101},
Title = {A weight-dependent local correlation density-functional approximation for ensembles},
Volume = {152},
Year = {2020},
Bdsk-Url-1 = {https://doi.org/10.1063/5.0007388}}
@article{Maitra_2016,
Author = {N. T. Maitra},
Date-Added = {2020-06-19 14:18:29 +0200},
Date-Modified = {2020-06-19 14:19:14 +0200},
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{Christiansen_1995a,
Author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen},
Date-Added = {2020-06-10 22:40:39 +0200},
Date-Modified = {2020-06-10 22:40:43 +0200},
Doi = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Pages = {409--418},
Title = {The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2},
Url = {http://www.sciencedirect.com/science/article/pii/000926149500841Q},
Volume = {243},
Year = {1995},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149500841Q},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}}
@article{Wambach_1988,
Author = {J. Wambach},
Date-Added = {2020-06-06 09:01:23 +0200},
Date-Modified = {2020-06-06 09:02:27 +0200},
Doi = {10.1088/0034-4885/51/7/002},
Journal = {Rep. Prog. Phys.},
Pages = {989},
Title = {Damping of small-amplitude nuclear collective motion},
Volume = {51},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1088/0034-4885/51/7/002}}
@article{Sakkinen_2012,
Author = {N. Sakkinen and M. Manninen and R. van Leeuwen},
Date-Added = {2020-06-01 08:10:19 +0200},
Date-Modified = {2020-06-01 08:13:10 +0200},
Doi = {10.1088/1367-2630/14/1/013032},
Journal = {New J. Phys.},
Pages = {013032},
Title = {The Kadanoff-Baym approach to double excitations in finite systems},
Volume = {14},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1088/1367-2630/14/1/013032}}
@article{Myohanen_2008,
Author = {P. My{\"o}h{\"a}nen and A. Stan and G. Stefanucci and R. van Leeuwen},
Date-Added = {2020-06-01 08:08:11 +0200},
Date-Modified = {2020-06-01 08:09:43 +0200},
Doi = {10.1209/0295-5075/84/67001},
Journal = {Europhys. Lett.},
Pages = {67001},
Title = {A many-body approach to quantum transport dynamics: Initial correlations and memory effects},
Volume = {84},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1209/0295-5075/84/67001}}
@article{Loos_2020b,
Author = {P. F. Loos and F. Lipparini and M. Boggio-Pasqua and A. Scemama and D. Jacquemin},
Date-Added = {2020-05-29 10:29:27 +0200},
Date-Modified = {2020-05-29 10:29:27 +0200},
Doi = {10.1021/acs.jctc.9b01216},
Journal = {J. Chem. Theory Comput.},
Pages = {1711},
Title = {A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules,},
Volume = {16},
Year = {2020},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b01216}}
@article{Casida_2005,
Author = {M. E. Casida},
Date-Added = {2020-05-29 10:21:26 +0200},
Date-Modified = {2020-05-29 10:22:06 +0200},
Doi = {10.1063/1.1836757},
Journal = {J. Chem. Phys.},
Pages = {054111},
Title = {Propagator corrections to adiabatic time- dependent density-functional theory linear response theory},
Volume = {122},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1836757}}
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Author = {M. E. Casida and M. {Huix-Rotllant}},
Date-Added = {2020-05-29 10:10:35 +0200},
Date-Modified = {2020-05-29 10:19:41 +0200},
Doi = {10.1007/128_2015_632},
Journal = {Top. Curr. Chem.},
Pages = {1--60},
Title = {{{Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation}}},
Volume = {368},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1007/128_2015_632}}
@phdthesis{Rebolini_PhD,
Author = {E. Rebolini},
Date-Added = {2020-05-21 09:33:45 +0200},
Date-Modified = {2020-05-21 09:36:46 +0200},
School = {Universit{\'e} Pierre et Marie Curie --- Paris VI},
Title = {Range-Separated Density-Functional Theory for Molecular Excitation Energies},
Url = {https://tel.archives-ouvertes.fr/tel-01027522},
Year = {2014},
Bdsk-Url-1 = {https://tel.archives-ouvertes.fr/tel-01027522}}
@article{Baumeier_2012a,
Author = {Baumeier, Bj\"{o}rn and Andrienko, Denis and Rohlfing, Michael},
Date-Added = {2020-05-20 22:01:43 +0200},
Date-Modified = {2020-05-20 22:02:47 +0200},
Doi = {10.1021/ct300311x},
Journal = {J. Chem. Theory Comput.},
Number = {8},
Pages = {2790-2795},
Title = {Frenkel and Charge-Transfer Excitations in Donor--Acceptor Complexes From Many-Body Green's Functions Theory},
Volume = {8},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1021/ct300311x}}
@article{Ma_2009a,
Author = {Ma, Yuchen and Rohlfing, Michael and Molteni, Carla},
Date-Added = {2020-05-20 21:59:09 +0200},
Date-Modified = {2020-05-20 21:59:12 +0200},
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}}
@misc{QuAcK,
Author = {P. F. Loos},
Date-Added = {2020-05-19 16:22:58 +0200},
Date-Modified = {2020-05-19 16:22:58 +0200},
Doi = {10.5281/zenodo.3745928},
Note = {\url{https://github.com/pfloos/QuAcK}},
Publisher = {Zenodo},
Title = {{{QuAcK: a software for emerging quantum electronic structure methods}}},
Url = {https://github.com/pfloos/QuAcK},
Year = {2019},
Bdsk-Url-1 = {https://github.com/LCPQ/quantum_package},
Bdsk-Url-2 = {http://dx.doi.org/10.5281/zenodo.200970}}
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Author = {P. F. Loos and A. Scemama and A. Blondel and Y. Garniron and M. Caffarel and D. Jacquemin},
Date-Added = {2020-05-19 14:00:54 +0200},
Date-Modified = {2020-05-19 14:00:58 +0200},
Doi = {10.1021/acs.jctc.8b00406},
Journal = {J. Chem. Theory Comput.},
Pages = {4360},
Title = {A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00406}}
@article{Loos_2020c,
Author = {P. F. Loos and A. Scemama and M. Boggio-Pasqua and D. Jacquemin},
Date-Added = {2020-05-18 22:13:24 +0200},
Date-Modified = {2020-06-10 12:38:21 +0200},
Doi = {10.1021/acs.jctc.0c00227},
Journal = {J. Chem. Theory Comput.},
Pages = {3720--3736},
Title = {A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals},
Volume = {16},
Year = {2020},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b01216}}
@article{Albrecht_1997,
Author = {Albrecht, Stefan and Onida, Giovanni and Reining, Lucia},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevB.55.10278},
Issue = {16},
Journal = {Phys. Rev. B},
Month = {Apr},
Numpages = {0},
Pages = {10278--10281},
Publisher = {American Physical Society},
Title = {Ab initio Calculation of the Quasiparticle Spectrum and Excitonic Effects in ${\mathrm{Li}}_{2}$O},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.55.10278},
Volume = {55},
Year = {1997},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.55.10278},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.55.10278}}
@article{Almlof_1991,
Abstract = {It is shown how the energy denominators encountered in various schemes for electronics structure calculation can be removed by a Laplace transform technique. The method is applicable to a wide variety of electronic structure calculations.},
Author = {Jan Alml{\"{o}}f},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {https://doi.org/10.1016/0009-2614(91)80078-C},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Number = {4},
Pages = {319 - 320},
Title = {Elimination of energy denominators in M{\o}ller---Plesset perturbation theory by a Laplace transform approach},
Url = {http://www.sciencedirect.com/science/article/pii/000926149180078C},
Volume = {181},
Year = {1991},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149180078C},
Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(91)80078-C}}
@article{Angeli_2012,
Author = {Angeli, Celestino and Cimiraglia, Renzo and Pastore, Mariachiara},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1080/00268976.2012.689872},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = dec,
Number = {23},
Pages = {2963-2968},
Shorttitle = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction},
Title = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction: The Carbon Dimer as a Test Case},
Volume = {110},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2012.689872}}
@article{Azarias_2017,
Author = {Azarias, Clo{\'e} and Habert, Chlo\'{e} and Budz\'{a}k, \check{S}imon and Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1021/acs.jpca.7b05222},
Eprint = {https://doi.org/10.1021/acs.jpca.7b05222},
Journal = {J. Phys. Chem. A},
Note = {PMID: 28738157},
Number = {32},
Pages = {6122-6134},
Title = {Calculations of n→π* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions},
Url = {https://doi.org/10.1021/acs.jpca.7b05222},
Volume = {121},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.7b05222}}
@article{Barth_1995,
Abstract = {A recently derived approximation scheme for the polarisation propagator has been applied in a study of discrete K-shell excitations in N2 and CO. The new scheme referred to as second-order algebraic diagrammatic construction (ADC(2)) provides a direct approach to excitation energies and transition moments and gives a consistent second-order and first-order treatment for transitions to singly and doubly excited states, respectively. The essential computational requisite is a Hermitean eigenvalue problem in the space of single and double excitations on the Hartree-Fock ground state. Spin-free decoupled ADC(2) working equations for the singlet-singlet and singlet-triplet transitions have been formulated and employed. As the only additional approximation, the mixing between configurations with a different number of excited core-level electrons has been neglected. The calculated excitation energies of both the core-valence and core-Rydberg transitions are in very good agreement with the experimental data and are distinctly improved with respect to previous theoretical work, including extended configuration interaction treatments. The authors emphasise the accuracy achieved for the oscillator strengths which yield a very satisfactory description for the intensity ratios of the dipole-allowed transitions. The absolute dipole oscillator strengths are in excellent accord with the experimental values of Kay et al. (1977).},
Author = {A. Barth and J. Schirmer},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1088/0022-3700/18/5/008},
Journal = {J. Phys. B: At. Mol. Phys.},
Month = {mar},
Number = {5},
Pages = {867--885},
Publisher = {{IOP} Publishing},
Title = {Theoretical Core-level Excitation Spectra of N$_2$ and CO by a new Polarisation Propagator Method},
Url = {https://doi.org/10.1088%2F0022-3700%2F18%2F5%2F008},
Volume = {18},
Year = 1995,
Bdsk-Url-1 = {https://doi.org/10.1088%2F0022-3700%2F18%2F5%2F008},
Bdsk-Url-2 = {https://doi.org/10.1088/0022-3700/18/5/008}}
@article{Bauernschmitt_1996,
Author = {Bauernschmitt,R{\"u}diger and Ahlrichs,Reinhart},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1063/1.471637},
Eprint = {https://doi.org/10.1063/1.471637},
Journal = {J. Chem. Phys.},
Number = {22},
Pages = {9047-9052},
Title = {Stability analysis for solutions of the closed shell Kohn--Sham equation},
Url = {https://doi.org/10.1063/1.471637},
Volume = {104},
Year = {1996},
Bdsk-Url-1 = {https://doi.org/10.1063/1.471637}}
@article{Baym_1961,
Author = {Baym, Gordon and Kadanoff, Leo P.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRev.124.287},
Issn = {0031-899X},
Journal = {Phys. Rev.},
Language = {en},
Month = oct,
Number = {2},
Pages = {287--299},
Title = {Conservation {{Laws}} and {{Correlation Functions}}},
Volume = {124},
Year = {1961},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.124.287}}
@article{Baym_1962,
Author = {Baym, Gordon},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRev.127.1391},
Issn = {0031-899X},
Journal = {Phys. Rev.},
Language = {en},
Month = aug,
Number = {4},
Pages = {1391--1401},
Title = {Self-{{Consistent Approximations}} in {{Many}}-{{Body Systems}}},
Volume = {127},
Year = {1962},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.127.1391}}
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Author = {Ismail-Beigi, Sohrab and Louie, Steven G.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevLett.90.076401},
Issue = {7},
Journal = {Phys. Rev. Lett.},
Month = {Feb},
Numpages = {4},
Pages = {076401},
Publisher = {American Physical Society},
Title = {Excited-State Forces within a First-Principles Green's Function Formalism},
Url = {https://link.aps.org/doi/10.1103/PhysRevLett.90.076401},
Volume = {90},
Year = {2003},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.90.076401},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.90.076401}}
@article{Benedict_1998,
Author = {Benedict, Lorin X. and Shirley, Eric L. and Bohn, Robert B.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
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}}
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Author = {Bernardi, Fernando and De, Sushovan and Olivucci, Massimo and Robb, Michael A.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1021/ja00161a013},
Issn = {0002-7863},
Journal = {Journal of the American Chemical Society},
Language = {en},
Month = feb,
Number = {5},
Pages = {1737-1744},
Shorttitle = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions},
Title = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions: Evidence for Real Conical Intersections},
Volume = {112},
Year = {1990},
Bdsk-Url-1 = {https://doi.org/10.1021/ja00161a013}}
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Author = {Bernardi, Fernando and Olivucci, Massimo and Robb, Michael A.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1039/cs9962500321},
Issn = {0306-0012, 1460-4744},
Journal = {Chem. Soc. Rev.},
Language = {en},
Number = {5},
Pages = {321},
Title = {Potential Energy Surface Crossings in Organic Photochemistry},
Volume = {25},
Year = {1996},
Bdsk-Url-1 = {https://doi.org/10.1039/cs9962500321}}
@article{Blase_1994,
Author = {Blase, X. and Zhu, Xuejun and Louie, Steven G.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevB.49.4973},
Issue = {7},
Journal = {Phys. Rev. B},
Month = {Feb},
Numpages = {0},
Pages = {4973--4980},
Publisher = {American Physical Society},
Title = {Self-Energy Effects on the Surface-State Energies of H-Si(111)1\ifmmode\times\else\texttimes\fi{}1},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.49.4973},
Volume = {49},
Year = {1994},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.49.4973},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.49.4973}}
@article{Blase_1995,
Author = {Blase, X. and Rubio, Angel and Louie, Steven G. and Cohen, Marvin L.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevB.51.6868},
Issue = {11},
Journal = {Phys. Rev. B},
Month = {Mar},
Numpages = {0},
Pages = {6868--6875},
Publisher = {American Physical Society},
Title = {Quasiparticle Band Structure of Bulk Hexagonal Boron Nitride and Related Systems},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.51.6868},
Volume = {51},
Year = {1995},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.51.6868},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.51.6868}}
@article{Blase_2011,
Author = {Blase,X. and Attaccalite,C.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-21 08:47:22 +0200},
Doi = {10.1063/1.3655352},
Journal = {Appl. Phys. Lett.},
Number = {17},
Pages = {171909},
Title = {Charge-Transfer Excitations in Molecular Donor-Acceptor Complexes within the Many-Body Bethe-Salpeter Approach},
Volume = {99},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3655352}}
@article{Blase_2018,
Author = {Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1039/C7CS00049A},
Issue = {3},
Journal = {Chem. Soc. Rev.},
Pages = {1022-1043},
Publisher = {The Royal Society of Chemistry},
Title = {The Bethe--Salpeter equation in chemistry: relations with TD-DFT{,} applications and challenges},
Url = {http://dx.doi.org/10.1039/C7CS00049A},
Volume = {47},
Year = {2018},
Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CS00049A}}
@article{Botti_2004,
Author = {Botti, Silvana and Sottile, Francesco and Vast, Nathalie and Olevano, Valerio and Reining, Lucia and Weissker, Hans-Christian and Rubio, Angel and Onida, Giovanni and Del Sole, Rodolfo and Godby, R. W.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevB.69.155112},
Issue = {15},
Journal = {Phys. Rev. B},
Month = {Apr},
Numpages = {14},
Pages = {155112},
Publisher = {American Physical Society},
Title = {Long-Range Contribution to the Exchange-Correlation Kernel of Time-Dependent Density Functional Theory},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.69.155112},
Volume = {69},
Year = {2004},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.69.155112},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.69.155112}}
@article{Bredas_2014,
Author = {Bredas, Jean-Luc},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-21 08:48:23 +0200},
Doi = {10.1039/C3MH00098B},
File = {/Users/loos/Zotero/storage/QZ92N6TD/Bredas - 2014 - Mind the gap!.pdf},
Issn = {2051-6347, 2051-6355},
Journal = {Mater. Horiz.},
Language = {en},
Number = {1},
Pages = {17-19},
Title = {Mind the Gap!},
Volume = {1},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1039/C3MH00098B}}
@article{Bruneval_2008,
Author = {Bruneval, Fabien and Gonze, Xavier},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
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_2015,
Author = {Bruneval,Fabien and Hamed,Samia M. and Neaton,Jeffrey B.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-21 08:42:08 +0200},
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 = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1016/j.cpc.2016.06.019},
File = {/Users/loos/Zotero/storage/CHGLK37T/Bruneval_2016a.pdf},
Issn = {00104655},
Journal = {Comput. Phys. Commun.},
Language = {en},
Month = nov,
Pages = {149--161},
Shorttitle = {Molgw 1},
Title = {Molgw 1: {{Many}}-Body Perturbation Theory Software for Atoms, Molecules, and Clusters},
Volume = {208},
Year = {2016},
Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.cpc.2016.06.019}}
@article{Campillo_1999,
Author = {Campillo, I. and Pitarke, J. M. and Rubio, A. and Zarate, E. and Echenique, P. M.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevLett.83.2230},
Issue = {11},
Journal = {Phys. Rev. Lett.},
Month = {Sep},
Numpages = {0},
Pages = {2230--2233},
Publisher = {American Physical Society},
Title = {Inelastic Lifetimes of Hot Electrons in Real Metals},
Url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.2230},
Volume = {83},
Year = {1999},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.83.2230},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.83.2230}}
@article{Caruso_2013,
Author = {Caruso, Fabio and Rohr, Daniel R. and Hellgren, Maria and Ren, Xinguo and Rinke, Patrick and Rubio, Angel and Scheffler, Matthias},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevLett.110.146403},
File = {/Users/loos/Zotero/storage/UF9F4UWC/Caruso_2013a.pdf;/Users/loos/Zotero/storage/Y3IZUCIX/Caruso_2013b.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = apr,
Number = {14},
Pages = {146403},
Shorttitle = {Bond {{Breaking}} and {{Bond Formation}}},
Title = {Bond {{Breaking}} and {{Bond Formation}}: {{How Electron Correlation}} Is {{Captured}} in {{Many}}-{{Body Perturbation Theory}} and {{Density}}-{{Functional Theory}}},
Volume = {110},
Year = {2013},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.110.146403}}
@article{Caruso_2016,
Author = {F. Caruso and M. Dauth and M. J. {van Setten} and P. Rinke},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1021/acs.jctc.6b00774},
Journal = {J. Chem. Theory Comput.},
Pages = {5076},
Title = {Benchmark of GW Approaches for the GW100 Test Set},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00774}}
@inbook{Casida_1995,
Author = {M. E. Casida},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1142/9789812830586_0005},
Editor = {D. P. Chong},
Pages = {155--192},
Publisher = {World Scientific, Singapore},
Series = {Recent Advances in Density Functional Methods},
Title = {Time-Dependent Density Functional Response Theory for Molecules},
Year = {1995},
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Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
File = {/Users/loos/Zotero/storage/ZPJDQPGS/Faber_PhD.pdf},
School = {Universit{\'e} de Grenoble},
Shorttitle = {Electronic, Excitonic and Polaronic Properties of Organic Systems within the Many-Body {{GW}} and {{Bethe}}-{{Salpeter}} Formalisms},
Title = {Electronic, Excitonic and Polaronic Properties of Organic Systems within the Many-Body {{GW}} and {{Bethe}}-{{Salpeter}} Formalisms: Towards Organic Photovoltaics},
Type = {{{PhD Thesis}}},
Year = {2014}}
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Title = {Green Functions and Self-Consistency: Insights From the Spherium Model},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.8b00260}}
@article{Loos_2020,
Author = {Pierre-Fran{\c c}ois Loos and Anthony Scemama and Ivan Duchemin and Denis Jacquemin and Xavier Blase},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 22:14:08 +0200},
Title = {Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies},
Year = {2020}}
@article{Loos_2020a,
Author = {P. F. Loos and A. Scemama and D. Jacquemin},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Journal = {J. Phys. Chem. Lett.},
Pages = {submitted},
Title = {The Quest for Highly-Accurate Excitation Energies: a Computational Perspective},
Year = {2020}}
@article{Lu_2017,
Abstract = {We present a new cubic scaling algorithm for the calculation of the RPA correlation energy. Our scheme splits up the dependence between the occupied and virtual orbitals in χ0 by use of Cauchy's integral formula. This introduces an additional integral to be carried out, for which we provide a geometrically convergent quadrature rule. Our scheme also uses the newly developed Interpolative Separable Density Fitting algorithm to further reduce the computational cost in a way analogous to that of the Resolution of Identity method.},
Author = {Jianfeng Lu and Kyle Thicke},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {https://doi.org/10.1016/j.jcp.2017.09.012},
Issn = {0021-9991},
Journal = {J. Comput. Phys.},
Keywords = {Electronic structure theory, Density fitting, Random phase approximation, Fast algorithms, Contour integral},
Pages = {187 - 202},
Title = {Cubic Scaling Algorithms for RPA Correlation Using Interpolative Separable Density Fitting},
Url = {http://www.sciencedirect.com/science/article/pii/S002199911730671X},
Volume = {351},
Year = {2017},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S002199911730671X},
Bdsk-Url-2 = {https://doi.org/10.1016/j.jcp.2017.09.012}}
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Author = {Ma, Yuchen and Rohlfing, Michael and Molteni, Carla},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-20 22:00:24 +0200},
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{Martin_1959,
Author = {Martin, Paul C. and Schwinger, Julian},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRev.115.1342},
Issn = {0031-899X},
Journal = {Phys. Rev.},
Language = {en},
Month = sep,
Number = {6},
Pages = {1342--1373},
Title = {Theory of {{Many}}-{{Particle Systems}}. {{I}}},
Volume = {115},
Year = {1959},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.115.1342}}
@misc{Nobel_2003,
Author = {{{The Royal Swedish Academy of Sciences}}},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Howpublished = {Press release},
Month = {Oct},
Title = {The Nobel Prize in Chemistry 2013},
Year = {2013}}
@article{Northrup_1991,
Author = {Northrup, John E. and Hybertsen, Mark S. and Louie, Steven G.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevLett.66.500},
Issue = {4},
Journal = {Phys. Rev. Lett.},
Month = {Jan},
Numpages = {0},
Pages = {500--503},
Publisher = {American Physical Society},
Title = {Many-body Calculation of the Surface-State Energies for Si(111)2\ifmmode\times\else\texttimes\fi{}1},
Url = {https://link.aps.org/doi/10.1103/PhysRevLett.66.500},
Volume = {66},
Year = {1991},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.66.500},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.66.500}}
@article{Olevano_2019,
Author = {Olevano,Valerio and Toulouse,Julien and Schuck,Peter},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-21 08:41:29 +0200},
Doi = {10.1063/1.5080330},
Journal = {J. Chem. Phys.},
Number = {8},
Pages = {084112},
Title = {A formally exact one-frequency-only Bethe-Salpeter-like equation. Similarities and differences between GW+BSE and self-consistent RPA},
Volume = {150},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5080330}}
@article{Olovsson_2009,
Abstract = {We obtain x-ray absorption near-edge structures (XANES) by solving the equation of motion for the two-particle Green's function ... },
Author = {W Olovsson and I Tanaka and P Puschnig and C Ambrosch-Draxl},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1088/0953-8984/21/10/104205},
Journal = {Journal of Physics: Condensed Matter},
Month = {feb},
Number = {10},
Pages = {104205},
Publisher = {{IOP} Publishing},
Title = {Near-edge structures from first principles all-electron Bethe{\textendash}Salpeter equation calculations},
Url = {https://doi.org/10.1088%2F0953-8984%2F21%2F10%2F104205},
Volume = {21},
Year = 2009,
Bdsk-Url-1 = {https://doi.org/10.1088%2F0953-8984%2F21%2F10%2F104205},
Bdsk-Url-2 = {https://doi.org/10.1088/0953-8984/21/10/104205}}
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Author = {Onida, Giovanni and Reining, Lucia and Godby, R. W. and Del Sole, R. and Andreoni, Wanda},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevLett.75.818},
Issue = {5},
Journal = {Phys. Rev. Lett.},
Month = {Jul},
Numpages = {0},
Pages = {818--821},
Publisher = {American Physical Society},
Title = {Ab Initio Calculations of the Quasiparticle and Absorption Spectra of Clusters: The Sodium Tetramer},
Url = {https://link.aps.org/doi/10.1103/PhysRevLett.75.818},
Volume = {75},
Year = {1995},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.75.818},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.75.818}}
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Author = {Perdew, John P. and Levy, Mel},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevLett.51.1884},
Issue = {20},
Journal = {Phys. Rev. Lett.},
Month = {Nov},
Numpages = {0},
Pages = {1884--1887},
Publisher = {American Physical Society},
Title = {Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities},
Url = {https://link.aps.org/doi/10.1103/PhysRevLett.51.1884},
Volume = {51},
Year = {1983},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.51.1884},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.51.1884}}
@article{Ping_2013,
Abstract = {We describe state of the art methods for the calculation of electronic excitations in solids and molecules{,} based on many body perturbation theory{,} and we discuss some applications of these methods to the study of band edges and absorption processes in representative materials used as photoelectrodes for water splitting.},
Author = {Ping, Yuan and Rocca, Dario and Galli, Giulia},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1039/C3CS00007A},
Issue = {6},
Journal = {Chem. Soc. Rev.},
Pages = {2437-2469},
Publisher = {The Royal Society of Chemistry},
Title = {Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory},
Url = {http://dx.doi.org/10.1039/C3CS00007A},
Volume = {42},
Year = {2013},
Bdsk-Url-1 = {http://dx.doi.org/10.1039/C3CS00007A}}
@article{QP2,
Author = {Y. Garniron and K. Gasperich and T. Applencourt and A. Benali and A. Fert{\'e} and J. Paquier and B. Pradines and R. Assaraf and P. Reinhardt and J. Toulouse and P. Barbaresco and N. Renon and G. David and J. P. Malrieu and M. V{\'e}ril and M. Caffarel and P. F. Loos and E. Giner and A. Scemama},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1021/acs.jctc.9b00176},
Journal = {J. Chem. 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{Rabani_2015,
Author = {Rabani, Eran and Baer, Roi and Neuhauser, Daniel},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevB.91.235302},
Issue = {23},
Journal = {Phys. Rev. B},
Month = {Jun},
Numpages = {10},
Pages = {235302},
Publisher = {American Physical Society},
Title = {Time-Dependent Stochastic Bethe-Salpeter Approach},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.91.235302},
Volume = {91},
Year = {2015},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.91.235302},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.91.235302}}
@article{Rebolini_2016,
Author = {Rebolini,Elisa and Toulouse,Julien},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-21 08:41:16 +0200},
Doi = {10.1063/1.4943003},
Journal = {J. Chem. Phys.},
Number = {9},
Pages = {094107},
Title = {Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel},
Volume = {144},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4943003}}
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Author = {Sivan Refaely-Abramson and Sahar Sharifzadeh and Niranjan Govind and Jochen Autschbach and Jeffrey B. Neaton and Roi Baer and Leeor Kronik},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevLett.109.226405},
Journal = {Phys. Rev. X},
Pages = {226405},
Title = {Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional},
Volume = {109},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.109.226405}}
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Author = {Reining, Lucia},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-06-20 13:48:16 +0200},
Doi = {10.1002/wcms.1344},
Journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.},
Pages = {e1344},
Title = {The {{GW}} Approximation: Content, Successes and Limitations: {{The GW}} Approximation},
Volume = {8},
Year = {2017},
Bdsk-Url-1 = {https://dx.doi.org/10.1002/wcms.1344}}
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Author = {Martin, R.M. and Reining, L. and Ceperley, D.M.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Isbn = {0521871506},
Publisher = {Cambridge University Press},
Title = {Interacting Electrons: Theory and Computational Approaches},
Year = {2016}}
@inbook{Robb_2007,
Address = {Hoboken, NJ, USA},
Author = {Robb, Michael A. and Garavelli, Marco and Olivucci, Massimo and Bernardi, Fernando},
Booktitle = {Reviews in {{Computational Chemistry}}},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1002/9780470125922.ch2},
Editor = {Lipkowitz, Kenny B. and Boyd, Donald B.},
Isbn = {978-0-470-12592-2 978-0-471-36168-8},
Pages = {87-146},
Publisher = {{John Wiley \& Sons, Inc.}},
Title = {A {{Computational Strategy}} for {{Organic Photochemistry}}},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1002/9780470125922.ch2}}
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Author = {Rohlfing, Michael and Kr{\"u}ger, Peter and Pollmann, Johannes},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevB.52.1905},
Issue = {3},
Journal = {Phys. Rev. B},
Month = {Jul},
Numpages = {0},
Pages = {1905--1917},
Publisher = {American Physical Society},
Title = {Efficient Scheme for GW Quasiparticle Band-Structure Calculations with Aapplications to Bulk Si and to the Si(001)-(2\ifmmode\times\else\texttimes\fi{}1) Surface},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.52.1905},
Volume = {52},
Year = {1995},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.52.1905},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.52.1905}}
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Author = {Rohlfing, Michael and Louie, Steven G.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevLett.83.856},
Issue = {4},
Journal = {Phys. Rev. Lett.},
Month = {Jul},
Numpages = {0},
Pages = {856--859},
Publisher = {American Physical Society},
Title = {Excitons and Optical Spectrum of the $\mathrm{Si}(111)\ensuremath{-}(2\ifmmode\times\else\texttimes\fi{}1)$ Surface},
Url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.856},
Volume = {83},
Year = {1999},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.83.856},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.83.856}}
@article{Rohlfing_2000,
Author = {Rohlfing, Michael and Louie, Steven G.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevB.62.4927},
Issue = {8},
Journal = {Phys. Rev. B},
Month = {Aug},
Numpages = {0},
Pages = {4927--4944},
Publisher = {American Physical Society},
Title = {Electron-hole excitations and optical spectra from first principles},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.62.4927},
Volume = {62},
Year = {2000},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.62.4927},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.62.4927}}
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Author = {Romaniello, P. and Guyot, S. and Reining, L.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-06-22 09:34:56 +0200},
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Journal = {J. Chem. Phys.},
Pages = {154111},
Title = {The Self-Energy beyond {{GW}}: {{Local}} and Nonlocal Vertex Corrections},
Volume = {131},
Year = {2009},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.3249965}}
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Author = {Romaniello,P. and Sangalli,D. and Berger,J. A. and Sottile,F. and Molinari,L. G. and Reining,L. and Onida,G.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-21 08:45:19 +0200},
Doi = {10.1063/1.3065669},
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Number = {4},
Pages = {044108},
Title = {Double excitations in finite systems},
Volume = {130},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3065669}}
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Author = {Romaniello, Pina and Bechstedt, Friedhelm and Reining, Lucia},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevB.85.155131},
File = {/Users/loos/Zotero/storage/PLHVA772/Romaniello_2012.pdf},
Issn = {1098-0121, 1550-235X},
Journal = {Phys. Rev. B},
Language = {en},
Month = apr,
Number = {15},
Pages = {155131},
Shorttitle = {Beyond the {{G W}} Approximation},
Title = {Beyond the {{G W}} Approximation: {{Combining}} Correlation Channels},
Volume = {85},
Year = {2012},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.85.155131}}
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Author = {Rostgaard, C. and Jacobsen, K. W. and Thygesen, K. S.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevB.81.085103},
File = {/Users/loos/Zotero/storage/4665L3NK/Rostgaard_2010.pdf},
Issn = {1098-0121, 1550-235X},
Journal = {Phys. Rev. B},
Language = {en},
Month = feb,
Number = {8},
Pages = {085103},
Title = {Fully Self-Consistent {{GW}} Calculations for Molecules},
Volume = {81},
Year = {2010},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.81.085103}}
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Author = {Runge, E. and Gross, E. K. U.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevLett.52.997},
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Pages = {034115},
Title = {Double Excitations in Correlated Systems: {{A}} Many\textendash{}Body Approach},
Volume = {134},
Year = {2011},
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Author = {Jochen Schirmer},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevA.26.2395},
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Year = 1982,
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Author = {Jochen Schirmer},
Date-Added = {2020-05-18 21:40:28 +0200},
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Doi = {10.1103/PhysRevA.43.4647},
Journal = {Phys. Rev. A.},
Pages = {4647--4659},
Title = {Closed-Form Intermediate Representations of Many-Body Propagators and Resolvent Matrices},
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Year = {1991},
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Pages = {11449-11464},
Title = {Intermediate State Representation Approach to Physical Properties of Electronically Excited Molecules},
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Volume = {120},
Year = {2004},
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@book{Schirmer_2018,
Author = {Jochen Schirmer},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Publisher = {Springer},
Title = {Many-Body Methods for Atoms, Molecules and Clusters},
Year = {2018}}
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Author = {Schreiber, M. and Silva-Junior, M. R. and Sauer, S. P. A. and Thiel, W.},
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Journal = {J. Chem. Phys.},
Pages = {134110},
Title = {Benchmarks for Electronically Excited States: CASPT2, CC2, CCSD and CC3},
Volume = {128},
Year = {2008}}
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Author = {Sears,John S. and Koerzdoerfer,Thomas and Zhang,Cai-Rong and Br{\'{e}}das,Jean-Luc},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
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Number = {15},
Pages = {151103},
Title = {Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals},
Url = {https://doi.org/10.1063/1.3656734},
Volume = {135},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3656734}}
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Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1063/1.434318},
Eprint = {https://doi.org/10.1063/1.434318},
Journal = {J. Chem. Phys.},
Number = {7},
Pages = {3045-3050},
Title = {Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree--Fock theory},
Url = {https://doi.org/10.1063/1.434318},
Volume = {66},
Year = {1977},
Bdsk-Url-1 = {https://doi.org/10.1063/1.434318}}
@article{Sham_1966,
Author = {Sham, L. J. and Rice, T. M.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRev.144.708},
Issue = {2},
Journal = {Phys. Rev.},
Month = {Apr},
Numpages = {0},
Pages = {708--714},
Publisher = {American Physical Society},
Title = {Many-Particle Derivation of the Effective-Mass Equation for the Wannier Exciton},
Url = {https://link.aps.org/doi/10.1103/PhysRev.144.708},
Volume = {144},
Year = {1966},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRev.144.708},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRev.144.708}}
@article{Sham_1983,
Author = {Sham, L. J. and Schl\"uter, M.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevLett.51.1888},
Issue = {20},
Journal = {Phys. Rev. Lett.},
Month = {Nov},
Numpages = {0},
Pages = {1888--1891},
Publisher = {American Physical Society},
Title = {Density-Functional Theory of the Energy Gap},
Url = {https://link.aps.org/doi/10.1103/PhysRevLett.51.1888},
Volume = {51},
Year = {1983},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.51.1888},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.51.1888}}
@article{Sharifzadeh_2013,
Author = {Sharifzadeh, Sahar and Darancet, Pierre and Kronik, Leeor and Neaton, Jeffrey B.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1021/jz401069f},
Eprint = {https://doi.org/10.1021/jz401069f},
Journal = {J. Phys. Chem. Lett.},
Number = {13},
Pages = {2197-2201},
Title = {Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene},
Url = {https://doi.org/10.1021/jz401069f},
Volume = {4},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1021/jz401069f}}
@article{Shishkin_2007,
Author = {Shishkin, M. and Kresse, G.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevB.75.235102},
File = {/Users/loos/Zotero/storage/24DHAPLN/Shishkin_2007.pdf},
Issn = {1098-0121, 1550-235X},
Journal = {Phys. Rev. B},
Language = {en},
Month = jun,
Number = {23},
Pages = {235102},
Title = {Self-Consistent {{G W}} Calculations for Semiconductors and Insulators},
Volume = {75},
Year = {2007},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.75.235102}}
@article{Sottile_2003,
Author = {Francesco Sottile and Valerio Olevano and Lucia Reining},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevLett.91.056402},
Journal = {Phys. Rev. Lett.},
Pages = {056402},
Title = {Parameter-Free Calculation of Response Functions in Time-Dependent Density-Functional Theory},
Volume = {91},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.91.056402}}
@article{Stan_2009,
Author = {Stan, Adrian and Dahlen, Nils Erik and {van Leeuwen}, Robert},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1063/1.3089567},
File = {/Users/loos/Zotero/storage/M4YMAWCH/Stan_2009.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {11},
Pages = {114105},
Title = {Levels of Self-Consistency in the {{GW}} Approximation},
Volume = {130},
Year = {2009},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.3089567}}
@article{Stein_2009,
Author = {Stein, Tamar and Kronik, Leeor and Baer, Roi},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1021/ja8087482},
Eprint = {https://doi.org/10.1021/ja8087482},
Journal = {J. Am. Chem. Soc.},
Note = {PMID: 19239266},
Number = {8},
Pages = {2818-2820},
Title = {Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory},
Url = {https://doi.org/10.1021/ja8087482},
Volume = {131},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1021/ja8087482}}
@article{Stein_2010,
Author = {Tamar Stein and Helen Eisenberg and Leeor Kronik and Roi Baer},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevLett.105.266802},
Journal = {Phys. Rev. Lett.},
Pages = {266802},
Title = {Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method},
Volume = {105},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.105.266802}}
@article{Stein_2012,
Author = {Tamar Stein and Jochen Autschbach and Niranjan Govind and Leeor Kronik and Roi Baer},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1021/jz3015937},
Journal = {J. Phys. Chem. Lett.},
Pages = {3740},
Title = {Curvature and Frontier Orbital Energies in Density Functional Theory},
Volume = {3},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1021/jz3015937}}
@article{Strinati_1980,
Author = {Strinati, G. and Mattausch, H. J. and Hanke, W.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevLett.45.290},
Issue = {4},
Journal = {Phys. Rev. Lett.},
Month = {Jul},
Numpages = {0},
Pages = {290--294},
Publisher = {American Physical Society},
Title = {Dynamical Correlation Effects on the Quasiparticle Bloch States of a Covalent Crystal},
Url = {http://link.aps.org/doi/10.1103/PhysRevLett.45.290},
Volume = {45},
Year = {1980},
Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.45.290},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.45.290}}
@article{Strinati_1988,
Author = {Strinati, G.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-08-27 16:39:14 +0200},
Doi = {10.1007/BF02725962},
Journal = {Riv. Nuovo Cimento},
Pages = {1--86},
Title = {Application of the {{Green}}'s Functions Method to the Study of the Optical Properties of Semiconductors},
Volume = {11},
Year = {1988},
Bdsk-Url-1 = {https://dx.doi.org/10.1007/BF02725962}}
@article{Toulouse_2005,
Author = {J. Toulouse and P. Gori-Giorgi and A. Savin},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Journal = {Theor. Chem. Acc.},
Pages = {305},
Title = {A Short-Range Correlation Energy Density Functional With Multi-Determinantal Reference},
Volume = {114},
Year = {2005}}
@article{Trofimov_1997,
Abstract = {The electronic excitation spectrum of pyrrole is studied using a polarization propagator method referred to as the second-order algebraic-diagrammatic construction (ADC(2)), along with a simple model for vibrational excitation accounting for all totally symmetric modes. The method describes the optical absorption profile of pyrrole with an expected accuracy of 0.2 -- 0.4 eV for the vertical excitation energies. The vibrational analysis provides for detailed additional spectroscopic information. In the singlet spectrum, besides the ns, np and nd (n = 3,4) Rydberg excitations, three π-π∗ valence transitions, V′(1A1), V(1B2) and V(1A1) can clearly be distinguished. No evidence is found for Rydberg-valence interaction near the equilibrium geometry. Substantial vibrational widths and distinct vibrational excitation patterns are predicted for the Rydberg series converging to the first and second ionization thresholds. Some new assignments of major spectral features are proposed. The long-wave absorption maximum in the 5.6 -- 6.6. eV region is explained exclusively by the presence of Rydberg transitions, while the most intense absorption in the short-wave band system (7.0 -- 8.3 ev) predominantly originates from the V(1B2) and V(1A1) valence transitions.},
Author = {A.B. Trofimov and J. Schirmer},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {https://doi.org/10.1016/S0301-0104(96)00303-5},
Issn = {0301-0104},
Journal = {Chem. Phys.},
Number = {2},
Pages = {153--170},
Title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules I. Pyrrole},
Url = {http://www.sciencedirect.com/science/article/pii/S0301010496003035},
Volume = {214},
Year = {1997},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010496003035},
Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(96)00303-5}}
@article{Trofimov_1997b,
Abstract = {The electronic spectrum of furan is investigated theoretically beyond the previous vertical-electronic description. A polarization propagator method referred to as second-order algebraic-diagrammatic construction (ADC(2)) has been used in the electronic structure calculations. The vibrational excitation accompanying the electronic transitions is described with the aid of a linear electron-vibrational coupling model. The spectral information thereby obtained permits extensive comparison with experiment. The average accuracy of the present method, estimated by comparing adiabatic transition energies, is better than 0.4 eV. Only for the lowest π-π∗ valance transition, V′(1A1) and V′(1B2), and for the Rydberg excitations agree The results for the other π-π∗ valence transitions, V(1B2), and for the Rydberg excitations agree well with findings of previous experimental and theoretical work. A (multistate) vibronic coupling effect involving the V′(1A1) and V(1B2) valence transitions and the 3s(1A2 Rydberg excitation is suggested as the reason for the highly diffuse character of the 5.7--6.7 eV photoabsorption band.},
Author = {A.B. Trofimov and J. Schirmer},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {https://doi.org/10.1016/S0301-0104(97)00256-5},
Issn = {0301-0104},
Journal = {Chem. Phys.},
Number = {2},
Pages = {175--190},
Title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules II. Furan},
Url = {http://www.sciencedirect.com/science/article/pii/S0301010497002565},
Volume = {224},
Year = {1997},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010497002565},
Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(97)00256-5}}
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Author = {Umari, P. and Stenuit, Geoffrey and Baroni, Stefano},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevB.81.115104},
Issue = {11},
Journal = {Phys. Rev. B},
Month = {Mar},
Numpages = {5},
Pages = {115104},
Publisher = {American Physical Society},
Title = {GW quasiparticle spectra from occupied states only},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.81.115104},
Volume = {81},
Year = {2010},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.81.115104},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.81.115104}}
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Author = {Verdozzi, C. and Godby, R. W. and Holloway, S.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevLett.74.2327},
Issue = {12},
Journal = {Phys. Rev. Lett.},
Month = {Mar},
Numpages = {0},
Pages = {2327--2330},
Publisher = {American Physical Society},
Title = {Evaluation of $\mathit{GW}$ Approximations for the Self-Energy of a Hubbard Cluster},
Url = {https://link.aps.org/doi/10.1103/PhysRevLett.74.2327},
Volume = {74},
Year = {1995},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.74.2327},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.74.2327}}
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Author = {M. V{\'e}ril and P. Romaniello and J. A. Berger and P. F. Loos},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-06-01 08:13:45 +0200},
Doi = {10.1021/acs.jctc.8b00745},
Journal = {J. Chem. Theory Comput.},
Pages = {5220},
Title = {Unphysical Discontinuities in GW Methods},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00745}}
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Author = {Vinson, J. and Rehr, J. J. and Kas, J. J. and Shirley, E. L.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevB.83.115106},
Issue = {11},
Journal = {Phys. Rev. B},
Month = {Mar},
Numpages = {7},
Pages = {115106},
Publisher = {American Physical Society},
Title = {Bethe-Salpeter equation calculations of core excitation spectra},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.83.115106},
Volume = {83},
Year = {2011},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.83.115106},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.83.115106}}
@article{Walker_2006,
Author = {Walker, Brent and Saitta, A. Marco and Gebauer, Ralph and Baroni, Stefano},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevLett.96.113001},
Issue = {11},
Journal = {Phys. Rev. Lett.},
Month = {Mar},
Numpages = {4},
Pages = {113001},
Publisher = {American Physical Society},
Title = {Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy},
Url = {https://link.aps.org/doi/10.1103/PhysRevLett.96.113001},
Volume = {96},
Year = {2006},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.96.113001},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.96.113001}}
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Author = {Wilhelm, Jan and Golze, Dorothea and Talirz, Leopold and Hutter, J{\"u}rg and Pignedoli, Carlo A.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1021/acs.jpclett.7b02740},
Eprint = {https://doi.org/10.1021/acs.jpclett.7b02740},
Journal = {The Journal of Physical Chemistry Letters},
Note = {PMID: 29280376},
Number = {2},
Pages = {306-312},
Title = {Toward GW Calculations on Thousands of Atoms},
Url = {https://doi.org/10.1021/acs.jpclett.7b02740},
Volume = {9},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.7b02740}}
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Author = {Yabana, K. and Bertsch, G. F.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevB.54.4484},
Issue = {7},
Journal = {Phys. Rev. B},
Month = {Aug},
Numpages = {0},
Pages = {4484--4487},
Publisher = {American Physical Society},
Title = {Time-Dependent Local-Density Approximation in Real Time},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.54.4484},
Volume = {54},
Year = {1996},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.54.4484},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.54.4484}}
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Author = {Yin, Z. P. and Kutepov, A. and Kotliar, G.},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1103/PhysRevX.3.021011},
Issue = {2},
Journal = {Phys. Rev. X},
Month = {May},
Numpages = {20},
Pages = {021011},
Publisher = {American Physical Society},
Title = {Correlation-Enhanced Electron-Phonon Coupling: Applications of $GW$ and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-${T}_{c}$ Superconductors},
Url = {https://link.aps.org/doi/10.1103/PhysRevX.3.021011},
Volume = {3},
Year = {2013},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevX.3.021011},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevX.3.021011}}
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Author = {Zhang,Du and Steinmann,Stephan N. and Yang,Weitao},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-21 08:40:56 +0200},
Doi = {10.1063/1.4824907},
Journal = {J. Chem. Phys.},
Number = {15},
Pages = {154109},
Title = {Dynamical second-order Bethe-Salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation},
Volume = {139},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4824907}}
@article{Ziaei_2016,
Author = {Ziaei,Vafa and Bredow,Thomas},
Date-Added = {2020-05-18 21:40:28 +0200},
Date-Modified = {2020-05-18 21:40:28 +0200},
Doi = {10.1063/1.4966920},
Eprint = {https://doi.org/10.1063/1.4966920},
Journal = {The Journal of Chemical Physics},
Number = {17},
Pages = {174305},
Title = {GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment},
Url = {https://doi.org/10.1063/1.4966920},
Volume = {145},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4966920}}
@article{Golze_2019,
Author = {Golze, Dorothea and Dvorak, Marc and Rinke, Patrick},
Date-Added = {2020-05-18 21:37:56 +0200},
Date-Modified = {2020-06-20 13:49:12 +0200},
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}}
@misc{MRCC,
Author = {M. K{\'a}llay and Z. Rolik and J. Csontos and P. Nagy and G. Samu and D. Mester and J. Cs{\'o}ka and B. Szab{\'o} and I. Ladj{\'a}nszki and L. Szegedy and B. Lad{\'o}czki and K. Petrov and M. Farkas and P. D. Mezei and B. H{\'e}gely.},
Date-Added = {2020-03-20 19:18:12 +0100},
Date-Modified = {2020-03-20 19:18:39 +0100},
Title = {MRCC, Quantum Chemical Program},
Year = {2017}}
@incollection{Hattig_2005c,
Author = {Christof H{\"a}ttig},
Booktitle = {Response Theory and Molecular Properties (A Tribute to Jan Linderberg and Poul J{\o}rgensen)},
Date-Added = {2020-02-08 14:52:12 +0100},
Date-Modified = {2020-02-08 14:52:20 +0100},
Doi = {http://dx.doi.org/10.1016/S0065-3276(05)50003-0},
Editor = {H.J. \AA\ Jensen},
Issn = {0065-3276},
Pages = {37--60},
Publisher = {Academic Press},
Series = {Advances in Quantum Chemistry},
Title = {Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2)},
Url = {http://www.sciencedirect.com/science/article/pii/S0065327605500030},
Volume = {50},
Year = {2005},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0065327605500030},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0065-3276(05)50003-0}}
@article{Psi4,
Author = {Parrish, Robert M. and Burns, Lori A. and Smith, Daniel G. A. and Simmonett, Andrew C. and DePrince, A. Eugene and Hohenstein, Edward G. and Bozkaya, U{\u g}ur and Sokolov, Alexander Yu. and Di Remigio, Roberto and Richard, Ryan M. and Gonthier, J{\'e}r{\^o}me F. and James, Andrew M. and McAlexander, Harley R. and Kumar, Ashutosh and Saitow, Masaaki and Wang, Xiao and Pritchard, Benjamin P. and Verma, Prakash and Schaefer, Henry F. and Patkowski, Konrad and King, Rollin A. and Valeev, Edward F. and Evangelista, Francesco A. and Turney, Justin M. and Crawford, T. Daniel and Sherrill, C. David},
Date-Added = {2020-02-08 14:50:26 +0100},
Date-Modified = {2020-02-08 14:50:26 +0100},
Doi = {10.1021/acs.jctc.7b00174},
Eprint = {https://doi.org/10.1021/acs.jctc.7b00174},
Journal = {J. Chem. Theory Comput.},
Note = {PMID: 28489372},
Number = {7},
Pages = {3185--3197},
Title = {Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability},
Url = {https://doi.org/10.1021/acs.jctc.7b00174},
Volume = {13},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00174}}
@article{Harding_2008,
Author = {M. E. Harding and J. Vazquez and B. Ruscic and A. K. Wilson and J. Gauss and J. F. Stanton},
Date-Added = {2020-01-26 20:25:15 +0100},
Date-Modified = {2020-02-05 21:00:11 +0100},
Doi = {10.1063/1.2835612},
Journal = {J. Chem. Phys.},
Pages = {114111},
Title = {High-Accuracy Extrapolated ab Initio Thermochemistry. III. Additional Improvements and Overview},
Volume = {128},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2835612}}
@article{dalton,
Author = {Aidas, Kestutis and Angeli, Celestino and Bak, Keld L. and Bakken, Vebj{\o}rn and Bast, Radovan and Boman, Linus and Christiansen, Ove and Cimiraglia, Renzo and Coriani, Sonia and Dahle, P{\aa}l and Dalskov, Erik K. and Ekstr{\"o}m, Ulf and Enevoldsen, Thomas and Eriksen, Janus J. and Ettenhuber, Patrick and Fern{\'a}ndez, Berta and Ferrighi, Lara and Fliegl, Heike and Frediani, Luca and Hald, Kasper and Halkier, Asger and H{\"a}ttig, Christof and Heiberg, Hanne and Helgaker, Trygve and Hennum, Alf Christian and Hettema, Hinne and Hjerten{\ae}s, Eirik and H{\o}st, Stinne and H{\o}yvik, Ida-Marie and Iozzi, Maria Francesca and Jans{\'\i}k, Branislav and Jensen, Hans J{\o}rgen Aa. and Jonsson, Dan and J{\o}rgensen, Poul and Kauczor, Joanna and Kirpekar, Sheela and Kj{\ae}rgaard, Thomas and Klopper, Wim and Knecht, Stefan and Kobayashi, Rika and Koch, Henrik and Kongsted, Jacob and Krapp, Andreas and Kristensen, Kasper and Ligabue, Andrea and Lutn{\ae}s, Ola B. and Melo, Juan I. and Mikkelsen, Kurt V. and Myhre, Rolf H. and Neiss, Christian and Nielsen, Christian B. and Norman, Patrick and Olsen, Jeppe and Olsen, J{\'o}gvan Magnus H. and Osted, Anders and Packer, Martin J. and Pawlowski, Filip and Pedersen, Thomas B. and Provasi, Patricio F. and Reine, Simen and Rinkevicius, Zilvinas and Ruden, Torgeir A. and Ruud, Kenneth and Rybkin, Vladimir V. and Sa{\l}ek, Pawel and Samson, Claire C. M. and de Mer{\'a}s, Alfredo S{\'a}nchez and Saue, Trond and Sauer, Stephan P. A. and Schimmelpfennig, Bernd and Sneskov, Kristian and Steindal, Arnfinn H. and Sylvester-Hvid, Kristian O. and Taylor, Peter R. and Teale, Andrew M. and Tellgren, Erik I. and Tew, David P. and Thorvaldsen, Andreas J. and Th{\o}gersen, Lea and Vahtras, Olav and Watson, Mark A. and Wilson, David J. D. and Ziolkowski, Marcin and {\AA}gren, Hans},
Date-Added = {2020-01-26 13:32:47 +0100},
Date-Modified = {2020-01-26 13:32:47 +0100},
Doi = {10.1002/wcms.1172},
Issn = {1759-0884},
Journal = {WIREs Comput. Mol. Sci.},
Number = {3},
Pages = {269--284},
Title = {The Dalton Quantum Chemistry Program System},
Url = {http://dx.doi.org/10.1002/wcms.1172},
Volume = {4},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1172}}
@article{Chr95,
Abstract = {An approximate coupled cluster singles and doubles model is presented, denoted CC2. The \{CC2\} total energy is of second-order M{\o}ller-Plesset perturbation theory (MP2) quality. The \{CC2\} linear response function is derived. Unlike MP2, excitation energies and transition moments can be obtained in CC2. A hierarchy of coupled cluster models, CCS, CC2, CCSD, CC3, \{CCSDT\} etc., is presented where \{CC2\} and \{CC3\} are approximate coupled cluster models defined by similar approximations. Higher levels give increased accuracy at increased computational effort. The scaling of CCS, CC2, CCSD, \{CC3\} and \{CCSDT\} is N4, N5, N6, \{N7\} and N8, respectively where N is th the number of orbitals. Calculations on Be, \{N2\} and \{C2H4\} are performed and results compared with those obtained in the second-order polarization propagator approach SOPPA. },
Author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen},
Date-Added = {2020-01-26 13:24:49 +0100},
Date-Modified = {2020-01-26 13:24:49 +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}}
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Author = {Filipp Furche and Troy {Van Voorhis}},
Date-Added = {2020-01-26 11:09:36 +0100},
Date-Modified = {2020-02-05 20:54:14 +0100},
Doi = {10.1063/1.1884112},
Journal = {J. Chem. Phys.},
Pages = {164106},
Title = {Fluctuation-Dissipation Theorem Density-Functional Theory},
Volume = {122},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1884112}}
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Author = {Julien Toulouse and Iann C. Gerber and Georg Jansen and Andreas Savin and Janos G. Angyan},
Date-Added = {2020-01-26 11:06:08 +0100},
Date-Modified = {2020-01-26 11:06:08 +0100},
Doi = {10.1103/PhysRevLett.102.096404},
Journal = {Phys. Rev. Lett.},
Pages = {096404},
Title = {Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation},
Volume = {102},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.102.096404}}
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Author = {Julien Toulouse and Wuming Zhu and Janos G. Angyan and Andreas Savin},
Date-Added = {2020-01-26 11:00:55 +0100},
Date-Modified = {2020-02-05 21:01:31 +0100},
Doi = {10.1103/PhysRevA.82.032502},
Journal = {Phys. Rev. A},
Pages = {032502},
Title = {Range-Separated Density-Functional Theory With the Random-Phase Approximation: Detailed Formalism and Illustrative Applications},
Volume = {82},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.82.032502}}
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Author = {J. G. Angyan and R.-F. Liu and J. Toulouse and G. Jansen},
Date-Added = {2020-01-25 14:20:51 +0100},
Date-Modified = {2020-01-25 14:23:02 +0100},
Doi = {10.1021/ct200501r},
Journal = {J. Chem. Theory Comput.},
Pages = {3116--3130},
Title = {Correlation Energy Expressions from the Adiabatic-Connection Fluctuation Dissipation Theorem Approach},
Volume = {7},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1021/ct200501r}}
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Author = {Ghosh, Soumen and Verma, Pragya and Cramer, Christopher J. and Gagliardi, Laura and Truhlar, Donald G.},
Date-Added = {2020-01-07 16:02:08 +0100},
Date-Modified = {2020-01-07 22:18:36 +0100},
Doi = {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},
Volume = {118},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.8b00193}}
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Author = {Stefan Grimme},
Booktitle = {Reviews in Computational Chemistry},
Chapter = {3},
Date-Added = {2020-01-07 15:58:53 +0100},
Date-Modified = {2020-01-07 16:01:07 +0100},
Editor = {Kenny B. Lipkowitz and Raima Larter and Thomas R. Cundari},
Pages = {153--218},
Publisher = {{John Wiley \& Sons, Inc.}},
Title = {Calculation of the Electronic Spectra of Large Molecules},
Volume = {20},
Year = {2004}}
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Author = {Gonz{\'a}lez, Leticia and Escudero, D. and Serrano-Andr\`es, L.},
Date-Added = {2020-01-07 15:55:40 +0100},
Date-Modified = {2020-01-07 22:18:05 +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}}
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Author = {Christof Holzer and Xin Gui and Michael E. Harding and Georg Kresse and Trygve Helgaker and Wim Klopper},
Date-Added = {2020-01-04 20:49:55 +0100},
Date-Modified = {2020-02-05 20:58:26 +0100},
Doi = {10.1063/1.5047030},
Journal = {J. Chem. Phys.},
Pages = {144106},
Title = {Bethe--Salpeter Correlation Energies of Atoms and Molecules},
Volume = {149},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5047030}}
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Author = {T. Olsen and K. S. Thygesen},
Date-Added = {2020-01-04 20:48:50 +0100},
Date-Modified = {2020-02-05 20:58:06 +0100},
Doi = {10.1063/1.4871875},
Journal = {J. Chem. Phys.},
Pages = {164116},
Title = {Static Correlation Beyond the Random Phase Approximation: Dissociating H2 With the Bethe-Salpeter Equation and Time-Dependent GW},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4871875}}
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Author = {P. Ring and P. Schuck},
Date-Added = {2020-01-04 20:15:01 +0100},
Date-Modified = {2020-01-04 20:16:49 +0100},
Publisher = {Springer},
Title = {The Nuclear Many-Body Problem},
Year = {2004}}
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Author = {N. Fukuta and F. Iwamoto and K. Sawada},
Date-Added = {2020-01-04 20:13:22 +0100},
Date-Modified = {2020-01-07 18:13:24 +0100},
Doi = {10.1103/PhysRev.135.A932},
Journal = {Phys. Rev.},
Pages = {A932},
Title = {Linearized Many-Body Problem},
Volume = {135},
Year = {1964},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.135.A932}}
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Author = {D. J. Rowe},
Date-Added = {2020-01-04 20:11:46 +0100},
Date-Modified = {2020-01-04 20:12:50 +0100},
Doi = {10.1103/PhysRev.175.1283},
Journal = {Phys. Rev.},
Pages = {1283},
Title = {Methods for Calculating Ground-State Correlations of Vibrational Nuclei},
Volume = {175},
Year = {1968},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.175.1283}}
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Author = {E. E. Salpeter and H. A. Bethe},
Date-Added = {2020-01-04 19:53:01 +0100},
Date-Modified = {2020-01-04 19:53:59 +0100},
Doi = {10.1103/PhysRev.84.1232},
Journal = {Phys. Rev.},
Pages = {1232},
Title = {A Relativistic Equation for Bound-State Problems},
Volume = {84},
Year = {1951},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.84.1232}}
@incollection{Rebolini_2013,
Author = {E. Rebolini and J. Toulouse and A. Savin},
Booktitle = {Electronic Structure and Reactivity},
Date-Added = {2020-01-04 19:34:17 +0100},
Date-Modified = {2020-01-04 19:34:24 +0100},
Editor = {S. K. Ghosh and P. K. Chattaraj},
Note = {preprint at http://arxiv.org/abs/1304.1314},
Pages = {367-390},
Publisher = {CRC Press},
Series = {Concepts and Methods in Modern Theoretical Chemistry Vol. 1},
Title = {Electronic excitation energies of molecular systems from the Bethe-Salpeter equation: Example of the H$_2$ molecule},
Year = {2013}}
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Author = {G. Strinati},
Date-Added = {2020-01-03 21:01:54 +0100},
Date-Modified = {2020-01-03 21:02:37 +0100},
Doi = {10.1103/PhysRevLett.49.1519},
Journal = {Phys. Rev. Lett.},
Pages = {1519},
Title = {Dynamical Shift and Broadening of Core Excitons in Semiconductors},
Volume = {49},
Year = {1982},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.49.1519}}
@article{Strinati_1984,
Author = {G. Strinati},
Date-Added = {2020-01-03 21:00:09 +0100},
Date-Modified = {2020-02-05 21:06:03 +0100},
Doi = {10.1103/PhysRevB.29.5718},
Journal = {Phys. Rev. B},
Pages = {5718},
Title = {Effects of Dynamical Screening on Resonances at Inner-Shell Thresholds in Semiconductors},
Volume = {29},
Year = {1984},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.29.5718}}
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Author = {Loos, Pierre-Francois and Jacquemin, Denis},
Date-Added = {2020-01-03 20:54:57 +0100},
Date-Modified = {2020-01-07 22:19:19 +0100},
Doi = {10.1002/cptc.201900070},
Journal = {ChemPhotoChem},
Pages = {684--696},
Title = {Evaluating 0-0 Energies with Theoretical Tools: a Short Review},
Volume = {3},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1002/cptc.201900070}}
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Author = {F. Furche and R. Ahlrichs},
Date-Added = {2020-01-03 20:51:01 +0100},
Date-Modified = {2020-02-05 20:54:38 +0100},
Doi = {10.1063/1.1508368},
Journal = {J. Chem. Phys.},
Pages = {7433},
Title = {Adiabatic Time-Dependent Density Functional Methods for Excited State Properties},
Volume = {117},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1508368}}
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Author = {Daniel {Roca-Sanjuan} and Mickael G. Delcey and Isabelle Navizet and Nicolas Ferre and Ya-Jun Liu and Roland Lindh},
Date-Added = {2020-01-03 20:42:01 +0100},
Date-Modified = {2020-01-03 20:43:41 +0100},
Doi = {10.1021/ct2004758},
Journal = {J. Chem. Theory Comput.},
Pages = {4060--4069},
Title = {Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study},
Volume = {7},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1021/ct2004758}}
@article{Navizet_2011,
Author = {Isabelle Navizet and Ya-Jun Liu and Nicolas Ferre and Daniel {Roca-Sanjun} and Roland Lindh},
Date-Added = {2020-01-03 20:37:10 +0100},
Date-Modified = {2020-01-03 20:38:29 +0100},
Doi = {10.1002/cphc.201100504},
Journal = {ChemPhysChem},
Pages = {3064--3076},
Title = {The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities},
Volume = {12},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1002/cphc.201100504}}
@article{Gell-Mann_1957,
Author = {Gell-Mann, Murray and Brueckner, Keith A.},
Date-Added = {2020-01-03 12:00:38 +0100},
Date-Modified = {2020-01-03 12:00:43 +0100},
Doi = {10.1103/PhysRev.106.364},
Journal = {Phys. Rev.},
Number = {2},
Numpages = {4},
Pages = {364--368},
Publisher = {American Physical Society},
Title = {Correlation Energy of an Electron Gas at High Density},
Volume = {106},
Year = {1957},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRev.106.364}}
@article{Sawada_1957a,
Author = {Sawada, Katuro},
Date-Added = {2020-01-03 12:00:20 +0100},
Date-Modified = {2020-01-03 12:00:29 +0100},
Doi = {10.1103/PhysRev.106.372},
Journal = {Phys. Rev.},
Month = {Apr},
Number = {2},
Numpages = {11},
Pages = {372--383},
Publisher = {American Physical Society},
Title = {Correlation Energy of an Electron Gas at High Density},
Volume = {106},
Year = {1957},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRev.106.372}}
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Author = {Sawada, K. and Brueckner, K. A. and Fukuda, N. and Brout, R.},
Date-Added = {2020-01-03 12:00:20 +0100},
Date-Modified = {2020-01-03 12:00:25 +0100},
Doi = {10.1103/PhysRev.108.507},
Journal = {Phys. Rev.},
Month = {Nov},
Number = {3},
Numpages = {7},
Pages = {507--514},
Publisher = {American Physical Society},
Title = {Correlation Energy of an Electron Gas at High Density: Plasma Oscillations},
Volume = {108},
Year = {1957},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRev.108.507}}
@book{Martin_2016,
Author = {Richard M. Martin and Lucia Reining and David M. Ceperley},
Date-Added = {2020-01-03 11:57:37 +0100},
Date-Modified = {2020-01-03 11:57:37 +0100},
Publisher = {Cambridge University Press},
Title = {Interacting Electrons: Theory and Computational Approaches},
Year = {2016}}
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Author = {Abrams, Micah L. and Sherrill, C. David},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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{Agboola_2015,
Author = {Agboola, Davids and Knol, Anneke L. and Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.4929353},
File = {/Users/loos/Zotero/storage/YFD785CA/46.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {8},
Pages = {084114},
Title = {Uniform Electron Gases. {{III}}. {{Low}}-Density Gases on Three-Dimensional Spheres},
Volume = {143},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4929353}}
@article{Alam_2016,
Author = {Alam, Md. Mehboob and Knecht, Stefan and Fromager, Emmanuel},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1103/PhysRevA.94.012511},
File = {/Users/loos/Zotero/storage/33GM5I2K/Alam et al. - 2016 - Ghost-interaction correction in ensemble density-f.pdf},
Issn = {2469-9926, 2469-9934},
Journal = {Phys. Rev. A},
Language = {en},
Month = jul,
Number = {1},
Pages = {012511},
Title = {Ghost-Interaction Correction in Ensemble Density-Functional Theory for Excited States with and without Range Separation},
Volume = {94},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.94.012511}}
@article{Alam_2017,
Author = {Alam, Md. Mehboob and Deur, Killian and Knecht, Stefan and Fromager, Emmanuel},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.4999825},
File = {/Users/loos/Zotero/storage/88W42T88/Alam et al. - 2017 - Combining extrapolation with ghost interaction cor.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {20},
Pages = {204105},
Title = {Combining Extrapolation with Ghost Interaction Correction in Range-Separated Ensemble Density Functional Theory for Excited States},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4999825}}
@article{Angeli_2001a,
Author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1016/S0009-2614(01)01303-3},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = dec,
Number = {3-4},
Pages = {297-305},
Shorttitle = {N-Electron Valence State Perturbation Theory},
Title = {N-Electron Valence State Perturbation Theory: A Fast Implementation of the Strongly Contracted Variant},
Volume = {350},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(01)01303-3}}
@article{Angeli_2001b,
Author = {Angeli, C. and Cimiraglia, R. and Evangelisti, S. and Leininger, T. and Malrieu, J.-P.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.1361246},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jun,
Number = {23},
Pages = {10252-10264},
Title = {Introduction of {\emph{n}} -Electron Valence States for Multireference Perturbation Theory},
Volume = {114},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1361246}}
@article{Angeli_2002,
Author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.1515317},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {20},
Pages = {9138-9153},
Shorttitle = {{\emph{N}} -Electron Valence State Perturbation Theory},
Title = {{\emph{N}} -Electron Valence State Perturbation Theory: {{A}} Spinless Formulation and an Efficient Implementation of the Strongly Contracted and of the Partially Contracted Variants},
Volume = {117},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1515317}}
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Author = {C. Angeli},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Journal = {J. Comput. Chem.},
Pages = {1319--1333},
Title = {On the Nature of the π → π∗ Ionic Excited States: The V State of Ethene as a Prototype},
Volume = {30},
Year = {2008}}
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Author = {Angeli, C. and Cimiraglia, Renzo and Cestarri, M.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Journal = {Theor. Chem. Acc.},
Pages = {287--298},
Title = {A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine},
Volume = {123},
Year = {2009}}
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Author = {Angeli, Celestino},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1002/qua.22597},
Issn = {00207608, 1097461X},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Pages = {NA-NA},
Title = {An Analysis of the Dynamic $\sigma$ Polarization in the {{V}} State of Ethene},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.22597}}
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Doi = {10.1063/1.464838},
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Number = {8},
Pages = {6401-6405},
Title = {Infinitesimal differential diffusion quantum Monte Carlo study of CuH spectroscopic constants},
Url = {https://doi.org/10.1063/1.464838},
Volume = {98},
Year = {1993},
Bdsk-Url-1 = {https://doi.org/10.1063/1.464838},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.464838}}
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Author = {Aquilante, Francesco and Barone, Vincenzo and Roos, Bj\"orn O.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.1625363},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {23},
Pages = {12323-12334},
Title = {A Theoretical Investigation of Valence and {{Rydberg}} Electronic States of Acrolein},
Volume = {119},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1625363}}
@article{Arenas_2006,
Author = {Arenas, Juan F. and Otero, Juan C. and Pel{\'a}ez, Daniel and Soto, Juan},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1021/jo051897r},
Eprint = {http://dx.doi.org/10.1021/jo051897r},
Journal = {J. Org. Chem.},
Number = {3},
Pages = {983--991},
Title = {CASPT2 Study of the Decomposition of Nitrosomethane and Its Tautomerization Reactions in the Ground and Low-Lying Excited States},
Url = {http://dx.doi.org/10.1021/jo051897r},
Volume = {71},
Year = {2006},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/jo051897r}}
@article{arxiv,
Author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1021/bk-2016-1234.ch002},
Eprint = {arXiv:1607.06742},
Title = {Using CIPSI nodes in diffusion Monte Carlo},
Year = {2016},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/bk-2016-1234.ch002}}
@article{Aspuru-Guzik_2004,
Author = {Aspuru-Guzik, Al{\'a}n and El Akramine, Ouafae and Grossman, Jeffrey C. and Lester, William A.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.1646356},
File = {/Users/loos/Zotero/storage/ISSJNVRU/Aspuru-Guzik et al. - 2004 - Quantum Monte Carlo for electronic excitations of .pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {7},
Pages = {3049-3050},
Title = {Quantum {{Monte Carlo}} for Electronic Excitations of Free-Base Porphyrin},
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Year = {2004},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Pages = {4566--4575},
Publisher = {American Physical Society (APS)},
Title = {Diffusion Monte Carlo methods with a fixed number of walkers},
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Year = {2000},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevE.61.4566},
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Date-Added = {2020-01-01 21:36:51 +0100},
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Number = {3},
Publisher = {American Physical Society (APS)},
Title = {Improved Monte Carlo estimators for the one-body density},
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Volume = {75},
Year = {2007},
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Volume = {83},
Year = {2011}}
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Publisher = {American Chemical Society (ACS)},
Title = {Quantum Monte Carlo and Related Approaches},
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Address = {Dordrecht},
Author = {J. Avery},
Date-Added = {2020-01-01 21:36:51 +0100},
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Publisher = {Kluwer Academic},
Title = {Hyperspherical harmonics: applications in quantum theory},
Year = {1989}}
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Date-Added = {2020-01-01 21:36:51 +0100},
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Journal = {Theor. Chem. Acc.},
Pages = {137},
Title = {Time‐independent density functional theory for degenerate excited states of Coulomb systems},
Year = {2018},
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Journal = {Phys. Rev. B},
Pages = {075131},
Title = {Approximate and exact nodes of fermionic wavefunctions: Coordinate transformations and topologies},
Volume = {72},
Year = {2005}}
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Date-Added = {2020-01-01 21:36:51 +0100},
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Doi = {10.1039/C6CP06801D},
File = {/Users/loos/Zotero/storage/7X5YE6WH/52.pdf},
Issn = {1463-9076, 1463-9084},
Journal = {Phys. Chem. Chem. Phys.},
Language = {en},
Number = {5},
Pages = {3987-3998},
Title = {Molecular Electronic Structure in One-Dimensional {{Coulomb}} Systems},
Volume = {19},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1039/C6CP06801D}}
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Author = {Bande, Annika and L{\"u}chow, Arne and Della Sala, Fabio and G{\"o}rling, Andreas},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.2180773},
File = {/Users/loos/Zotero/storage/GVIXPN3P/Bande et al. - 2006 - Rydberg states with quantum Monte Carlo.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {11},
Pages = {114114},
Title = {Rydberg States with Quantum {{Monte Carlo}}},
Volume = {124},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2180773}}
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Author = {Bande, Annika and L{\"u}chow, Arne},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1039/b803571g},
Issn = {1463-9084},
Journal = {Phys. Chem. Chem. Phys.},
Number = {23},
Pages = {3371},
Publisher = {Royal Society of Chemistry (RSC)},
Title = {Vanadium oxide compounds with quantum Monte Carlo},
Url = {http://dx.doi.org/10.1039/b803571g},
Volume = {10},
Year = {2008},
Bdsk-Url-1 = {http://dx.doi.org/10.1039/b803571g}}
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Author = {Barca, Giuseppe M. J. and Gilbert, Andrew T. B. and Gill, Peter M. W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-10-20 11:40:59 +0200},
Doi = {10.1021/acs.jctc.7b00994},
Journal = {J. Chem. Theory. Comput.},
Pages = {1501-1509},
Title = {Simple {{Models}} for {{Difficult Electronic Excitations}}},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00994}}
@article{Barca_2018b,
Author = {Barca, Giuseppe M. J. and Gilbert, Andrew T. B. and Gill, Peter M. W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1021/acs.jctc.7b00963},
File = {/Users/loos/Zotero/storage/YB83ST3I/Barca et al. - 2018 - Excitation Number Characterizing Multiply Excited.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory. Comput.},
Language = {en},
Month = jan,
Number = {1},
Pages = {9-13},
Shorttitle = {Excitation {{Number}}},
Title = {Excitation {{Number}}: {{Characterizing Multiply Excited States}}},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00963}}
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Author = {Bauschlicher, Charles W. and Ma\^{i}tre, Philippe},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1007/s002140050068},
Issn = {0040-5744},
Journal = {Theor. Chem. Acc.},
Number = {2},
Pages = {189},
Publisher = {Springer Nature},
Title = {Theoretical study of the first transition row oxides and sulfides},
Url = {http://dx.doi.org/10.1007/s002140050068},
Volume = {90},
Year = {1995},
Bdsk-Url-1 = {http://dx.doi.org/10.1007/s002140050068}}
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Author = {Peter Belohorec and Stuart M. Rothstein and Jan Vrbik},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.464838},
Journal = {J. Chem. Phys.},
Number = {8},
Pages = {6401-6405},
Title = {Infinitesimal differential diffusion quantum Monte Carlo study of CuH spectroscopic constants},
Url = {https://doi.org/10.1063/1.464838},
Volume = {98},
Year = {1993},
Bdsk-Url-1 = {https://doi.org/10.1063/1.464838},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.464838}}
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Author = {Bender, Charles F. and Davidson, Ernest R.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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)},
Title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
Url = {http://dx.doi.org/10.1103/physrev.183.23},
Volume = {183},
Year = {1969},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/physrev.183.23}}
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Author = {Berg{\`e}s, Jacqueline and Varmenot, Nicolas and Scemama, Anthony and Abedinzadeh, Zohreh and Bobrowski, Krzysztof},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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}}
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Author = {Bernard, Yves A. and Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1080/00268976.2013.811302},
File = {/Users/loos/Zotero/storage/8XRA54GV/39.pdf},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = sep,
Number = {16-17},
Pages = {2414-2426},
Title = {Distribution of r {\textsubscript{12}} $\cdot$ p {\textsubscript{12}} in Quantum Systems},
Volume = {111},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2013.811302}}
@article{Blunt_2015,
Author = {Blunt, N. S. and Smart, Simon D. and Booth, George H. and Alavi, Ali},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.4932595},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = oct,
Number = {13},
Pages = {134117},
Title = {An Excited-State Approach within Full Configuration Interaction Quantum {{Monte Carlo}}},
Volume = {143},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4932595}}
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Author = {Blunt, N. S. and Neuscamman, Eric},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.4998197},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {19},
Pages = {194101},
Shorttitle = {Charge-Transfer Excited States},
Title = {Charge-Transfer Excited States: {{Seeking}} a Balanced and Efficient Wave Function Ansatz in Variational {{Monte Carlo}}},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4998197}}
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Author = {N. S. Blunt},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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}}
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Author = {S. Boblest and C. Schimeczek and G. Wunner},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Journal = {Phys. Rev. A},
Pages = {012505},
Volume = {89},
Year = {2014}}
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Author = {M. Bockrath and D. H. Cobden and J. Lu and A. G. Rinzler and R. E. Smalley and L. Balents and P. L. McEuen},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1038/17569},
Journal = {Nature},
Pages = {598},
Title = {Luttinger-liquid behaviour in carbon nanotubes},
Volume = {397},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1038/17569}}
@article{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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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},
Language = {en},
Month = oct,
Number = {1-3},
Pages = {159-167},
Title = {Analytical Representations of High Level Ab Initio Potential Energy Curves of the {{C}} 2 Molecule},
Volume = {531},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1016/S0166-1280(00)00442-5}}
@article{Boggio-Pasqua_2004,
Author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Klene, Michael and Robb, Michael A.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.1690756},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {17},
Pages = {7849-7860},
Title = {A Computational Strategy for Geometry Optimization of Ionic and Covalent Excited States, Applied to Butadiene and Hexatriene},
Volume = {120},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1690756}}
@article{Boggio-Pasqua_2007,
Author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Robb, Michael A.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-06-19 21:54:14 +0200},
Doi = {10.1021/jo070452v},
Journal = {J. Org. Chem.},
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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.1780159},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {11},
Pages = {5236-5240},
Title = {On the Vertical Excitation Energy of Cyclopentadiene},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1780159}}
@article{Booth_2009,
Author = {Booth, George H. and Thom, Alex J. W. and Alavi, Ali},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.3624383},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {8},
Pages = {084104},
Shorttitle = {Breaking the Carbon Dimer},
Title = {Breaking the Carbon Dimer: {{The}} Challenges of Multiple Bond Dissociation with Full Configuration Interaction Quantum {{Monte Carlo}} Methods},
Volume = {135},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3624383}}
@article{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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.4938857},
File = {/Users/loos/Zotero/storage/HRM8DPU6/Borgoo et al. - 2015 - Excitation energies from ensemble DFT.pdf},
Journal = {AIP Conf. Proc.},
Language = {en},
Pages = {090049},
Title = {Excitation Energies from Ensemble {{DFT}}},
Volume = {1702},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4938857}}
@article{Boschen_2014,
Author = {Boschen, Jeffery S. and Theis, Daniel and Ruedenberg, Klaus and Windus, Theresa L.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1007/s00214-013-1425-x},
Issn = {1432-881X, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Month = feb,
Number = {2},
Title = {Accurate Ab Initio Potential Energy Curves and Spectroscopic Properties of the Four Lowest Singlet States of {{C2}}},
Volume = {133},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1007/s00214-013-1425-x}}
@article{Bouabca_2009,
Author = {Bouab{\c c}a, Thomas and Ben Amor, Nadia and Maynau, Daniel and Caffarel, Michel},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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.},
Language = {en},
Month = mar,
Number = {11},
Pages = {114107},
Shorttitle = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions},
Title = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions: {{The}} Case of the Singlet N$\rightarrow\pi{_\ast}$ ({{CO}}) Transition of the Acrolein},
Volume = {130},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3086023}}
@incollection{Bressanini_2001,
Author = {D. Bressanini and D. M. Ceperley and P. Reynolds},
Booktitle = {Recent Advances in Quantum Monte Carlo Methods},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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 = {2020-01-01 21:36:51 +0100},
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Journal = {J. Chem. Phys.},
Pages = {054103},
Title = {On the nodal structure of single-particle approximation based atomic wave functions},
Volume = {129},
Year = {2008}}
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Author = {D. Bressanini},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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}}
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Author = {Bridgeman, Adam J. and Rothery, Joanne},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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}}
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Author = {Budz{\'a}k, {\v S}. and Scalmani, G. and Jacquemin, D.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Journal = {J. Chem. Theory Comput.},
Pages = {6237--6252},
Title = {Accurate Excited-State Geometries: a CASPT2 and Coupled-Cluster Reference Database for Small Molecules},
Volume = {13},
Year = {2017}}
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Author = {E. Buend{\'\i}a and F.J. G{\'a}lvez and A. Sarsa},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {https://doi.org/10.1016/j.cplett.2006.07.027},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Number = {4},
Pages = {241 - 244},
Title = {Correlated wave functions for the ground state of the atoms Li through Kr},
Url = {http://www.sciencedirect.com/science/article/pii/S0009261406010372},
Volume = {428},
Year = {2006},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261406010372},
Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2006.07.027}}
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Author = {E. Buend{\'\i}a and F.J. G{\'a}lvez and P. Maldonado and A. Sarsa},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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}}
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Date-Added = {2020-01-01 21:36:51 +0100},
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Doi = {10.1007/BF00528266},
Issn = {0040-5744, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Number = {3},
Pages = {183-199},
Title = {{{CI}} Method for the Study of General Molecular Potentials},
Volume = {12},
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Bdsk-Url-1 = {https://doi.org/10.1007/BF00528266}}
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Author = {Buenker, Robert J. and Phillips, Robin A. and Krebs, Stefan and Liebermann, Heinz-Peter and Alekseyev, Aleksey B. and Funke, Peter},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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.},
Language = {en},
Month = apr,
Number = {4},
Pages = {1468},
Title = {The {Wuppertal} multireference configuration interaction ({MRD}-{CI}) program system},
Url = {https://link.springer.com/article/10.1007/s00214-014-1468-7},
Urldate = {2017-11-13},
Volume = {133},
Year = {2014},
Bdsk-Url-1 = {https://link.springer.com/article/10.1007/s00214-014-1468-7},
Bdsk-Url-2 = {http://dx.doi.org/10.1007/s00214-014-1468-7}}
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Author = {Bunge, Carlos F. and Carb{\'o}-Dorca, Ramon},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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}}
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Author = {Burkatzki, M. and Filippi, C. and Dolg, M.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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{Burnett_1993,
Author = {K. Burnett and V. C. Reed and P. L. Knight},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Journal = {J. Phys. B: At. Mol. Opt. Phys.},
Pages = {561},
Title = {Atoms in ultra-intense laser fields},
Volume = {26},
Year = {1993}}
@article{Bytautas_2009,
Author = {Bytautas, Laimutis and Ruedenberg, Klaus},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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{Caffarel_2005,
Author = {Michel Caffarel and Jean-Pierre Daudey and Jean-Louis Heully and Alejandro Ram{\'\i}rez-Sol{\'\i}s},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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 Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +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{Carrascal_2015,
Abstract = {This review explains the relationship between density functional theory and strongly correlated models using the simplest possible example, the two-site Hubbard model. The relationship to traditional quantum chemistry is included. Even in this elementary example, where the exact ground-state energy and site occupations can be found analytically, there is much to be explained in terms of the underlying logic and aims of density functional theory. Although the usual solution is analytic, the density functional is given only implicitly. We overcome this difficulty using the Levy\textendash{}Lieb construction to create a parametrization of the exact function with negligible errors. The symmetric case is most commonly studied, but we find a rich variation in behavior by including asymmetry, as strong correlation physics vies with charge-transfer effects. We explore the behavior of the gap and the many-body Green's function, demonstrating the `failure' of the Kohn\textendash{}Sham (KS) method to reproduce the fundamental gap. We perform benchmark calculations of the occupation and components of the KS potentials, the correlation kinetic energies, and the adiabatic connection. We test several approximate functionals (restricted and unrestricted Hartree\textendash{}Fock and Bethe ansatz local density approximation) to show their successes and limitations. We also discuss and illustrate the concept of the derivative discontinuity. Useful appendices include analytic expressions for density functional energy components, several limits of the exact functional (weak- and strong-coupling, symmetric and asymmetric), various adiabatic connection results, proofs of exact conditions for this model, and the origin of the Hubbard model from a minimal basis model for stretched H2.},
Author = {Carrascal, D J and Ferrer, J and Smith, J C and Burke, K},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1088/0953-8984/27/39/393001},
File = {/Users/loos/Zotero/storage/LRMWNYEQ/Carrascal et al. - 2015 - The Hubbard dimer a density functional case study.pdf},
Issn = {0953-8984, 1361-648X},
Journal = {J. Phys. Condens. Matter},
Language = {en},
Month = oct,
Number = {39},
Pages = {393001},
Shorttitle = {The {{Hubbard}} Dimer},
Title = {The {{Hubbard}} Dimer: A Density Functional Case Study of a Many-Body Problem},
Volume = {27},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1088/0953-8984/27/39/393001}}
@article{Carrascal_2018,
Abstract = {The asymmetric Hubbard dimer is used to study the density-dependence of the exact frequencydependent kernel of linear-response time-dependent density functional theory. The exact form of the kernel is given, and the limitations of the adiabatic approximation utilizing the exact ground-state functional are shown. The oscillator strength sum rule is proven for lattice Hamiltonians, and relative oscillator strengths are defined appropriately. The method of Casida for extracting oscillator strengths from a frequencydependent kernel is demonstrated to yield the exact result with this kernel. An unambiguous way of labelling the nature of excitations is given. The fluctuation-dissipation theorem is proven for the groundstate exchange-correlation energy. The distinction between weak and strong correlation is shown to depend on the ratio of interaction to asymmetry. A simple interpolation between carefully defined weak-correlation and strong-correlation regimes yields a density-functional approximation for the kernel that gives accurate transition frequencies for both the single and double excitations, including charge-transfer excitations. Many exact results, limits, and expansions about those limits are given in the Appendices.},
Author = {Carrascal, Diego J. and Ferrer, Jaime and Maitra, Neepa and Burke, Kieron},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-06-21 21:38:08 +0200},
Doi = {10.1140/epjb/e2018-90114-9},
Journal = {Eur. Phys. J. B},
Pages = {142},
Title = {Linear Response Time-Dependent Density Functional Theory of the {{Hubbard}} Dimer},
Volume = {91},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90114-9}}
@inbook{Casida,
Author = {M. E. Casida},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1142/9789812830586_0005},
Editor = {D. P. Chong},
Pages = {155--192},
Publisher = {World Scientific, Singapore},
Series = {Recent Advances in Density Functional Methods},
Title = {Time-Dependent Density Functional Response Theory for Molecules},
Year = {1995},
Bdsk-Url-1 = {https://doi.org/10.1142/9789812830586_0005}}
@article{Casula_2006,
Author = {Casula, Michele},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1103/physrevb.74.161102},
Issn = {1550-235X},
Journal = {Phys. Rev. B},
Month = {Oct},
Number = {16},
Publisher = {American Physical Society (APS)},
Title = {Beyond the locality approximation in the standard diffusion Monte Carlo method},
Url = {http://dx.doi.org/10.1103/PhysRevB.74.161102},
Volume = {74},
Year = {2006},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.74.161102},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevb.74.161102}}
@article{Casula_2009,
Author = {Casula, Michele and Marchi, Mariapia and Azadi, Sam and Sorella, Sandro},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1016/j.cplett.2009.07.005},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Aug},
Number = {4-6},
Pages = {255--258},
Publisher = {Elsevier BV},
Title = {A consistent description of the iron dimer spectrum with a correlated single-determinant wave function},
Url = {http://dx.doi.org/10.1016/j.cplett.2009.07.005},
Volume = {477},
Year = {2009},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2009.07.005}}
@article{Casula_2010,
Author = {Casula, Michele and Moroni, Saverio and Sorella, Sandro and Filippi, Claudia},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.3380831},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Apr},
Number = {15},
Pages = {154113},
Publisher = {AIP Publishing},
Title = {Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited},
Url = {http://dx.doi.org/10.1063/1.3380831},
Volume = {132},
Year = {2010},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3380831}}
@article{Catalan_2006,
Author = {Catal\'an, J. and {de Paz}, J. L. G.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.2158992},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jan,
Number = {3},
Pages = {034306},
Shorttitle = {On the Photophysics of All- {\emph{Trans}} Polyenes},
Title = {On the Photophysics of All- {\emph{Trans}} Polyenes: {{Hexatriene}} versus Octatetraene},
Volume = {124},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2158992}}
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Author = {Cave, Robert J. and Davidson, Ernest R.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1021/j100314a009},
Issn = {0022-3654, 1541-5740},
Journal = {J. Phys. Chem.},
Language = {en},
Month = feb,
Number = {3},
Pages = {614-620},
Title = {Theoretical Investigation of Several Low-Lying States of Trans, Trans-1, 3,5-Hexatriene},
Volume = {92},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1021/j100314a009}}
@article{Cave_2004,
Author = {Cave, Robert J. and Zhang, Fan and Maitra, Neepa T. and Burke, Kieron},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-06-19 21:18:58 +0200},
Doi = {10.1016/j.cplett.2004.03.051},
Journal = {Chem. Phys. Lett.},
Pages = {39--42},
Title = {A Dressed {{TDDFT}} Treatment of the {{21Ag}} States of Butadiene and Hexatriene},
Volume = {389},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2004.03.051}}
@inbook{Ceperley_1979,
Author = {D. M. Ceperley and M. H. Kalos},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Editor = {K. Binder},
Publisher = {Springer Verlag, Berlin},
Title = {Monte Carlo Methods in Statistical Physics},
Year = {1979}}
@article{Ceperley_1980,
Author = {D. M. Ceperley and B. J. Alder},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Journal = {Phys. Rev. Lett.},
Keywords = {dft, qmech; jellium},
Pages = {566--569},
Title = {Ground State of the Electron Gas by a Stochastic Method},
Volume = {45},
Year = {1980}}
@article{Ceperley_1991,
Author = {D. M. Ceperley},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Journal = {J. Stat. Phys.},
Pages = {1237},
Title = {Fermion Nodes},
Volume = {63},
Year = {1991}}
@article{Chen_2016,
Author = {Chen, Ji and Zen, Andrea and Brandenburg, Jan Gerit and Alf\`e, Dario and Michaelides, Angelos},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1103/PhysRevB.94.220102},
Issue = {22},
Journal = {Phys. Rev. B},
Month = {Dec},
Numpages = {5},
Pages = {220102},
Publisher = {American Physical Society},
Title = {Evidence for stable square ice from quantum Monte Carlo},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102},
Volume = {94},
Year = {2016},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.94.220102}}
@article{Chien_2018,
Author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1021/acs.jpca.8b01554},
File = {/Users/loos/Zotero/storage/J96RZ7JP/Chien et al. - 2018 - Excited States of Methylene, Polyenes, and Ozone f.pdf},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = mar,
Number = {10},
Pages = {2714--2722},
Title = {Excited {{States}} of {{Methylene}}, {{Polyenes}}, and {{Ozone}} from {{Heat}}-{{Bath Configuration Interaction}}},
Volume = {122},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.8b01554}}
@article{Christiansen_1991,
Author = {P. A. Christiansen},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.461491},
Journal = {J. Chem. Phys.},
Number = {1},
Pages = {361-363},
Title = {Relativistic effective potentials in transition metal quantum Monte Carlo simulations},
Url = {https://doi.org/10.1063/1.461491},
Volume = {95},
Year = {1991},
Bdsk-Url-1 = {https://doi.org/10.1063/1.461491},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.461491}}
@article{Christiansen_1998,
Author = {Christiansen, Ove and Stanton, John F. and Gauss, J\"urgen},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.475801},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {10},
Pages = {3987-4001},
Title = {A Coupled Cluster Study of the 1 {{1A1g}} and 1 {{1B2u}} States of Benzene},
Volume = {108},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1063/1.475801}}
@article{Chuvylkin_2010,
Author = {N. D. Chuvylkin and E. A. Smolenskiі and N. S. Zefirov},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Journal = {Doklady Physics},
Pages = {443},
Title = {An Insufficient Adequacy of Node Surfaces of Multielectron Wave Functions in the Hartree--Fock Approximation},
Volume = {55},
Year = {2010}}
@article{Chuvylkin_2010a,
Author = {N. D. Chuvylkin and E. A. Smolenskiі and I. V. Kuzmin and N. S. Zefirov},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Journal = {Russian Chem. Bull.},
Pages = {2005},
Volume = {59},
Year = {2010}}
@article{Cimiraglia_1985,
Author = {Cimiraglia, Renzo},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.449362},
File = {1%2E449362.pdf:/home/scemama/Dropbox/Zotero/storage/52SWQQR4/1%2E449362.pdf:application/pdf;1.449362.pdf:/home/scemama/Dropbox/Zotero/storage/E6WCUH8T/1.449362.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/HLPRZTEI/1.html:text/html},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {4},
Pages = {1746--1749},
Shorttitle = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques},
Title = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques: {An} improvement to the {CIPSI} algorithm},
Url = {http://aip.scitation.org/doi/10.1063/1.449362},
Urldate = {2017-11-14},
Volume = {83},
Year = {1985},
Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.449362},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.449362}}
@article{Cimiraglia_1987,
Author = {Cimiraglia, Renzo and Persico, Maurizio},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
File = {28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:/home/scemama/Dropbox/Zotero/storage/4L9PPHEJ/28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:application/pdf;540080105_ftp.pdf:/home/scemama/Dropbox/Zotero/storage/MZIFQQ9W/540080105_ftp.pdf:application/pdf},
Journal = {J. Comput. Chem.},
Number = {1},
Pages = {39--47},
Shorttitle = {Recent advances in multireference second order perturbation {CI}},
Title = {Recent advances in multireference second order perturbation {CI}: {The} {CIPSI} method revisited},
Volume = {8},
Year = {1987}}
@article{Clima_2007,
Author = {Clima, Sergiu and Hendrickx, Marc F.A.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1016/j.cplett.2007.01.073},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Mar},
Number = {4-6},
Pages = {341--345},
Publisher = {Elsevier BV},
Title = {Photoelectron spectra of FeS− explained by a CASPT2 ab initio study},
Url = {http://dx.doi.org/10.1016/j.cplett.2007.01.073},
Volume = {436},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2007.01.073}}
@article{Cohen_2007,
Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1063/1.2741248},
File = {/Users/loos/Zotero/storage/LV8BEL9G/Cohen et al. - 2007 - Development of exchange-correlation functionals wi.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {19},
Pages = {191109},
Title = {Development of Exchange-Correlation Functionals with Minimal Many-Electron Self-Interaction Error},
Volume = {126},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2741248}}
@article{Cohen_2008,
Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:51 +0100},
Doi = {10.1103/PhysRevB.77.115123},
File = {/Users/loos/Zotero/storage/QYTAN7UQ/Cohen et al. - 2008 - Fractional charge perspective on the band gap in d.pdf},
Issn = {1098-0121, 1550-235X},
Journal = {Phys. Rev. B},
Language = {en},
Month = mar,
Number = {11},
Title = {Fractional Charge Perspective on the Band Gap in Density-Functional Theory},
Volume = {77},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.77.115123}}
@article{Cohen_2008a,
Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.2987202},
File = {/Users/loos/Zotero/storage/GG72PJT7/Cohen et al. - 2008 - Fractional spins and static correlation error in d.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {12},
Pages = {121104},
Title = {Fractional Spins and Static Correlation Error in Density Functional Theory},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2987202}}
@article{Cohen_2009,
Abstract = {In this work the behavior of MP2 for fractional occupations is investigated. The consideration of fractional charge behavior gives a simple derivation of an expression for the chemical potential (or the derivative of energy with respect to the number of electrons) of MP2. A generalized optimized effective potential formalism (OEP) has been developed in which the OEP is a nonlocal potential, which can be applied to explicit functionals of the orbitals and eigenvalues and also facilitates the evaluation of the chemical potential. The MP2 derivative improves upon the corresponding Koopmans' theorem in Hartree-Fock theory for the ionization energy and also gives a good estimate of the electron affinity. In strongly correlated systems with degeneracies and fractional spins, MP2 diverges, and another corrected second-order perturbative method ameliorates this failure for the energy but still does not recapture the correct behavior for the energy derivatives that yield the gap. Overall we present a view of wave function based methods and their behavior for fractional charges and spins that offers insight into the application of these methods to challenging chemical problems.},
Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/ct8005419},
File = {/Users/loos/Zotero/storage/KE5WMCA8/Cohen et al. - 2009 - Second-Order Perturbation Theory with Fractional C.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = apr,
Number = {4},
Pages = {786-792},
Title = {Second-{{Order Perturbation Theory}} with {{Fractional Charges}} and {{Fractional Spins}}},
Volume = {5},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1021/ct8005419}}
@article{Cohen_2012,
Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/cr200107z},
File = {/Users/loos/Zotero/storage/TKMU8F5B/Cohen et al. - 2012 - Challenges for Density Functional Theory.pdf},
Issn = {0009-2665, 1520-6890},
Journal = {Chem. Rev.},
Language = {en},
Month = jan,
Number = {1},
Pages = {289-320},
Title = {Challenges for {{Density Functional Theory}}},
Volume = {112},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1021/cr200107z}}
@article{Cohen_2016,
Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevA.93.042511},
File = {/Users/loos/Zotero/storage/T3UVHSB9/Cohen and Mori-S{\'a}nchez - 2016 - Landscape of an exact energy functional.pdf},
Issn = {2469-9926, 2469-9934},
Journal = {Phys. Rev. A},
Language = {en},
Month = apr,
Number = {4},
Title = {Landscape of an Exact Energy Functional},
Volume = {93},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.93.042511}}
@article{Crack_2014,
Author = {Crack, Jason C. and Green, Jeffrey and Thomson, Andrew J. and Brun, Nick E. Le},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/ar5002507},
Issn = {1520-4898},
Journal = {Acc. Chem. Res.},
Month = {Oct},
Number = {10},
Pages = {3196--3205},
Publisher = {American Chemical Society (ACS)},
Title = {Iron--Sulfur Clusters as Biological Sensors: The Chemistry of Reactions with Molecular Oxygen and Nitric Oxide},
Url = {http://dx.doi.org/10.1021/ar5002507},
Volume = {47},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar5002507}}
@article{Daday_2012,
Author = {Daday, Csaba and Smart, Simon and Booth, George H. and Alavi, Ali and Filippi, Claudia},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/ct300486d},
File = {/Users/loos/Zotero/storage/APCJKTM8/Daday et al. - 2012 - Full Configuration Interaction Excitations of Ethe.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory. Comput.},
Language = {en},
Month = nov,
Number = {11},
Pages = {4441-4451},
Shorttitle = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}},
Title = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}: {{Resolution}} of an {{Ancient Question}}},
Volume = {8},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1021/ct300486d}}
@article{Dallos_2004,
Author = {Dallos, Michal and Lischka, Hans},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1007/s00214-003-0557-9},
Issn = {1432-881X, 1432-2234},
Journal = {Theor. Chem. Acc.},
Month = apr,
Number = {1},
Pages = {16-26},
Title = {A Systematic Theoretical Investigation of the Lowest Valence- and {{Rydberg}}-Excited Singlet States of Trans-Butadiene. {{The}} Character of the 1 1 {{B}} u ({{V}}) State Revisited},
Volume = {112},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1007/s00214-003-0557-9}}
@article{Dash_2018,
Author = {M. Dash and S. Moroni and A. Scemama and C. Filippi},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Journal = {arXiv:1804.09610},
Title = {Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo},
Year = {2018}}
@article{Delgado_2010,
Author = {Delgado, Juan Luis and Bouit, Pierre-Antoine and Filippone, Salvatore and Herranz, Ma\'Angeles and Mart\'in, Nazario},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1039/c003088k},
Issn = {1359-7345, 1364-548X},
Journal = {Chem. Comm.},
Language = {en},
Number = {27},
Pages = {4853},
Shorttitle = {Organic Photovoltaics},
Title = {Organic Photovoltaics: A Chemical Approach},
Volume = {46},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1039/c003088k}}
@article{Deshpande_2008,
Author = {Vikram V. Deshpande and Marc Bockrath},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1038/nphys895},
Journal = {Nature Physics},
Pages = {314},
Title = {The one-dimensional Wigner crystal in carbon nanotubes},
Volume = {4},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1038/nphys895}}
@article{Deshpande_2010,
Author = {Vikram V. Deshpande and Marc Bockrath and Leonid I. Glazman and Amir Yacoby},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1038/nature08918},
Issn = {7286},
Journal = {Nature},
Pages = {209-216},
Title = {Electron liquids and solids in one dimension},
Volume = {464},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1038/nature08918}}
@article{Deur_2017,
Author = {Deur, Killian and Mazouin, Laurent and Fromager, Emmanuel},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevB.95.035120},
File = {/Users/loos/Zotero/storage/966B9AIB/Deur et al. - 2017 - Exact ensemble density functional theory for excit.pdf},
Issn = {2469-9950, 2469-9969},
Journal = {Phys. Rev. B},
Language = {en},
Month = jan,
Number = {3},
Pages = {035120},
Shorttitle = {Exact Ensemble Density Functional Theory for Excited States in a Model System},
Title = {Exact Ensemble Density Functional Theory for Excited States in a Model System: {{Investigating}} the Weight Dependence of the Correlation Energy},
Volume = {95},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.95.035120}}
@article{Deur_2018,
Abstract = {Gross\textendash{}Oliveira\textendash{}Kohn density-functional theory (GOK-DFT) is an extension of DFT to excited states where the basic variable is the ensemble density, i.e. the weighted sum of ground- and excitedstate densities. The ensemble energy (i.e. the weighted sum of ground- and excited-state energies) can be obtained variationally as a functional of the ensemble density. Like in DFT, the key ingredient to model in GOK-DFT is the exchange-correlation functional. Developing density-functional approximations (DFAs) for ensembles is a complicated task as both density and weight dependencies should in principle be reproduced. In a recent paper [Phys. Rev. B 95, 035120 (2017)], the authors applied exact GOK-DFT to the simple but nontrivial Hubbard dimer in order to investigate (numerically) the importance of weight dependence in the calculation of excitation energies. In this work, we derive analytical DFAs for various density and correlation regimes by means of a Legendre\textendash{}Fenchel transform formalism. Both functional and density driven errors are evaluated for each DFA. Interestingly, when the ensemble exact-exchange-only functional is used, these errors can be large, in particular if the dimer is symmetric, but they cancel each other so that the excitation energies obtained by linear interpolation are always accurate, even in the strongly correlated regime.},
Archiveprefix = {arXiv},
Author = {Deur, Killian and Mazouin, Laurent and Senjean, Bruno and Fromager, Emmanuel},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1140/epjb/e2018-90124-7},
File = {/Users/loos/Zotero/storage/2398CIXN/Deur et al. - 2018 - Exploring weight-dependent density-functional appr.pdf},
Journal = {Eur. Phys. J. B},
Keywords = {Physics - Chemical Physics,Condensed Matter - Strongly Correlated Electrons},
Language = {en},
Month = jul,
Number = {7},
Pages = {162},
Title = {Exploring Weight-Dependent Density-Functional Approximations for Ensembles in the {{Hubbard}} Dimer},
Volume = {91},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90124-7}}
@article{Deur_2019,
Author = {K. Deur and E. Fromager},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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{Dirac_1930,
Author = {Dirac, P. A. M.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1017/S0305004100016108},
Journal = {Proc. Cambridge Philos. Soc.},
Pages = {376},
Volume = 26,
Year = 1930,
Bdsk-Url-1 = {https://doi.org/10.1017/S0305004100016108}}
@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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1002/qua.20186},
Issn = {1097-461X},
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Publisher = {John Wiley & Sons, Inc.},
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Author = {Dykstra, Clifford E. and Lucchese, Robert R. and Schaefer, Henry F.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.435214},
Issn = {00219606},
Journal = {J. Chem. Phys.},
Language = {en},
Number = {6},
Pages = {2422},
Title = {Electron Correlation Effects on the Excitation Energies of the Lowest Triplet States of Glyoxal},
Volume = {67},
Year = {1977},
Bdsk-Url-1 = {https://doi.org/10.1063/1.435214}}
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Month = {Jul},
Number = {2},
Pages = {024102},
Publisher = {AIP Publishing},
Title = {Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo},
Url = {http://dx.doi.org/10.1063/1.4991414},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4991414}}
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Doi = {10.1063/1.3617233},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jul,
Number = {4},
Pages = {044316},
Title = {Excited-State Geometries and Vibrational Frequencies Studied Using the Analytical Energy Gradients of the Direct Symmetry-Adapted Cluster\textendash{}Configuration Interaction Method. {{I}}. {{HAX}}-Type Molecules},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.3617233}}
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Date-Added = {2020-01-01 21:36:51 +0100},
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File = {/Users/loos/Zotero/storage/U6T3LQ8L/Elliott et al. - 2011 - Perspectives on double-excitations in TDDFT.pdf},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = nov,
Number = {1},
Pages = {110-119},
Title = {Perspectives on Double-Excitations in {{TDDFT}}},
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Year = {2011},
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Doi = {10.1039/F29787402286},
Issue = {0},
Journal = {J. Chem. Soc.{,} Faraday Trans. 2},
Pages = {2286--2294},
Publisher = {The Royal Society of Chemistry},
Title = {Geometry Changes Accompanying Electronic Excitation of Nitrosomethane in the 650 nm Region},
Url = {http://dx.doi.org/10.1039/F29787402286},
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Journal = {J. Chem. Phys.},
Month = {Mar},
Number = {12},
Pages = {124114},
Publisher = {AIP Publishing},
Title = {Adaptive multiconfigurational wave functions},
Url = {http://dx.doi.org/10.1063/1.4869192},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4869192}}
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Journal = {Chem. Phys.},
Month = {Feb},
Number = {1},
Pages = {91--102},
Publisher = {Elsevier BV},
Title = {Convergence of an improved CIPSI algorithm},
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Volume = {75},
Year = {1983},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/0301-0104(83)85011-3}}
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Shorttitle = {Variational Quantum {{Monte Carlo}} Nonlocal Pseudopotential Approach to Solids},
Timestamp = {2017-11-16T10:54:00Z},
Title = {Variational Quantum {{Monte Carlo}} Nonlocal Pseudopotential Approach to Solids: {{Formulation}} and Application to Diamond, Graphite, and Silicon},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.42.3503},
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Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.42.3503},
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Author = {David Feller and Kirk A. Peterson and Ernest R. Davidson},
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Number = {10},
Pages = {104302},
Title = {A Systematic Approach to Vertically Excited States of Ethylene Using Configuration Interaction and Coupled Cluster Techniques},
Url = {http://dx.doi.org/10.1063/1.4894482},
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Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4894482}}
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Author = {Feng, Liang and van der Hart, Hugo W},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1088/0953-4075/36/1/101},
File = {/Users/loos/Zotero/storage/LKYCYUI2/Feng and Hart - 2003 - Two-photon double ionization of He.pdf},
Issn = {0953-4075},
Journal = {J. Phys. B},
Language = {en},
Month = jan,
Number = {1},
Pages = {L1-L7},
Title = {Two-Photon Double Ionization of {{He}}},
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Year = {2003},
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@article{Filatov_1999,
Abstract = {The energy and density of situations with strong non-dynamic correlation are formulated as weighted sums {\v Z}ensembles. of energies and densities of symmetry-adapted reference KS determinants. A computational scheme termed the spin-restricted ensemble-referenced Kohn\textendash{}Sham {\v Z}REKS. method is devised for these cases. An optimal set of orthonormal one-electron orbitals and their optimal occupation numbers are obtained from minimization of the ground state energy with respect to the density. The REKS method is applied to several model problems, rotation in C2 H 4, dissociation of H 2, and the singlet-triplet energy gaps in substituted trimethylene diradicals. q 1999 Elsevier Science B.V. All rights reserved.},
Author = {Filatov, Michael and Shaik, Sason},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/S0009-2614(99)00336-X},
File = {/Users/loos/Zotero/storage/URSNLFXD/Filatov and Shaik - 1999 - A spin-restricted ensemble-referenced Kohn--Sham me.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = may,
Number = {5-6},
Pages = {429-437},
Title = {A Spin-Restricted Ensemble-Referenced {{Kohn}}\textendash{{Sham}} Method and Its Application to Diradicaloid Situations},
Volume = {304},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(99)00336-X}}
@article{Filatov_2015,
Author = {Filatov, Michael and {Huix-Rotllant}, Miquel and Burghardt, Irene},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4919773},
File = {/Users/loos/Zotero/storage/PC4HY8T5/Filatov et al. - 2015 - Ensemble density functional theory method correctl.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {184104},
Title = {Ensemble Density Functional Theory Method Correctly Describes Bond Dissociation, Excited State Electron Transfer, and Double Excitations},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4919773}}
@inbook{Filatov_2015b,
Abstract = {Ensemble density functional theory (DFT) is a novel time-independent formalism for obtaining excitation energies of many-body fermionic systems. A considerable advantage of ensemble DFT over the more common Kohn\textendash{}Sham (KS) DFT and time-dependent DFT formalisms is that it enables one to account for strong non-dynamic electron correlation in the ground and excited states of molecular systems in a transparent and accurate fashion. Despite its positive aspects, ensemble DFT has not so far found its way into the repertoire of methods of modern computational chemistry, probably because of the perceived lack of practically affordable implementations of the theory. The spin-restricted ensemble-referenced KS (REKS) method is perhaps the first computationally feasible implementation of the ideas behind ensemble DFT which enables one to describe accurately electronic transitions in a wide class of molecular systems, including strongly correlated molecules (biradicals, molecules undergoing bond breaking/formation), extended $\pi$-conjugated systems, donor\textendash{}acceptor charge transfer adducts, etc.},
Address = {Cham},
Author = {Filatov, Michael},
Booktitle = {Density-{{Functional Methods}} for {{Excited States}}},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1007/128_2015_630},
Editor = {Ferr\'e, Nicolas and Filatov, Michael and {Huix-Rotllant}, Miquel},
File = {/Users/loos/Zotero/storage/IL7CHRFF/Filatov - 2015 - Ensemble DFT Approach to Excited States of Strongl.pdf},
Isbn = {978-3-319-22080-2 978-3-319-22081-9},
Pages = {97-124},
Publisher = {{Springer International Publishing}},
Title = {Ensemble {{DFT Approach}} to {{Excited States}} of {{Strongly Correlated Molecular Systems}}},
Volume = {368},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1007/128_2015_630}}
@article{Filatov_2015c,
Author = {Filatov, Michael},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1002/wcms.1209},
File = {/Users/loos/Zotero/storage/5BSWZ5ZF/Filatov - 2015 - Spin-restricted ensemble-referenced Kohn-Sham meth.pdf},
Issn = {17590876},
Journal = {WIREs Comput. Mol. Sci.},
Language = {en},
Month = jan,
Number = {1},
Pages = {146-167},
Shorttitle = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method},
Title = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method: Basic Principles and Application to Strongly Correlated Ground and Excited States of Molecules},
Volume = {5},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1209}}
@incollection{Filatov_2015d,
Abstract = {Ensemble density functional theory (DFT) is a novel time-independent formalism for obtaining excitation energies of many-body fermionic systems. A considerable advantage of ensemble DFT over the more common Kohn\textendash{}Sham (KS) DFT and time-dependent DFT formalisms is that it enables one to account for strong non-dynamic electron correlation in the ground and excited states of molecular systems in a transparent and accurate fashion. Despite its positive aspects, ensemble DFT has not so far found its way into the repertoire of methods of modern computational chemistry, probably because of the perceived lack of practically affordable implementations of the theory. The spin-restricted ensemble-referenced KS (REKS) method is perhaps the first computationally feasible implementation of the ideas behind ensemble DFT which enables one to describe accurately electronic transitions in a wide class of molecular systems, including strongly correlated molecules (biradicals, molecules undergoing bond breaking/formation), extended $\pi$-conjugated systems, donor\textendash{}acceptor charge transfer adducts, etc.},
Address = {Cham},
Author = {Filatov, Michael},
Booktitle = {Density-{{Functional Methods}} for {{Excited States}}},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1007/128_2015_630},
Editor = {Ferr\'e, Nicolas and Filatov, Michael and {Huix-Rotllant}, Miquel},
File = {/Users/loos/Zotero/storage/7MGLS9WA/Filatov - 2015 - Ensemble DFT Approach to Excited States of Strongl.pdf},
Isbn = {978-3-319-22080-2 978-3-319-22081-9},
Language = {en},
Pages = {97-124},
Publisher = {{Springer International Publishing}},
Title = {Ensemble {{DFT Approach}} to {{Excited States}} of {{Strongly Correlated Molecular Systems}}},
Volume = {368},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1007/128_2015_630}}
@article{Filatov_2015e,
Author = {Filatov, Michael},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1002/wcms.1209},
File = {/Users/loos/Zotero/storage/BEWPPY67/Filatov - 2015 - Spin-restricted ensemble-referenced Kohn-Sham meth.pdf},
Issn = {17590876},
Journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.},
Language = {en},
Month = jan,
Number = {1},
Pages = {146-167},
Shorttitle = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method},
Title = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method: Basic Principles and Application to Strongly Correlated Ground and Excited States of Molecules},
Volume = {5},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1209}}
@article{Filatov_2015f,
Author = {Filatov, Michael and {Huix-Rotllant}, Miquel and Burghardt, Irene},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4919773},
File = {/Users/loos/Zotero/storage/HEEF3N7Y/Filatov et al. - 2015 - Ensemble density functional theory method correctl.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {184104},
Title = {Ensemble Density Functional Theory Method Correctly Describes Bond Dissociation, Excited State Electron Transfer, and Double Excitations},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4919773}}
@article{Filippi_2016,
Author = {Guareschi, Riccardo and Zulfikri, Habiburrahman and Daday, Csaba and Floris, Franca Maria and Amovilli, Claudio and Mennucci, Benedetta and Filippi, Claudia},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/acs.jctc.6b00044},
Journal = {J. Chem. Theory Comput.},
Note = {PMID: 26959751},
Number = {4},
Pages = {1674-1683},
Title = {Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States},
Url = {http://dx.doi.org/10.1021/acs.jctc.6b00044},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00044}}
@article{Flicker_1977,
Author = {Flicker, Wayne M. and Mosher, Oren A. and Kuppermann, Aron},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/0009-2614(77)80073-0},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = feb,
Number = {3},
Pages = {492-497},
Title = {Low Energy, Variable Angle Electron-Impact Excitation of 1,3,5-Hexatriene},
Volume = {45},
Year = {1977},
Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(77)80073-0}}
@article{Flscher_1994,
Author = {Fulscher, M. P. and Roos, B. O.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1007/BF01113393},
Issn = {0040-5744, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Month = jan,
Number = {4-5},
Pages = {403-413},
Shorttitle = {The Excited States of Pyrazine},
Title = {The Excited States of Pyrazine: {{A}} Basis Set Study},
Volume = {87},
Year = {1994},
Bdsk-Url-1 = {https://doi.org/10.1007/BF01113393}}
@article{Fogler_2005a,
Author = {M. M. Fogler},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevLett.94.056405},
Journal = {Phys. Rev. Lett.},
Pages = {056405},
Title = {Ground-State Energy of the Electron Liquid in Ultrathin Wires},
Volume = {94},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.94.056405}}
@article{Fogler_2005b,
Author = {Fogler, Michael M. and Pivovarov, Eugene},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Issue = {19},
Journal = {Phys. Rev. B},
Numpages = {11},
Pages = {195344},
Publisher = {American Physical Society},
Volume = {72},
Year = {2005}}
@article{Fogler_2006,
Author = {Fogler, Michael M. and Pivovarov, Eugene},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Journal = {J. Phys.: Condens. Matter},
Pages = {L7},
Volume = {18},
Year = {2006}}
@article{Foresman_1992b,
Author = {Foresman, J. B. and Head-Gordon, M. and Pople, J. A. and Frisch, M. J.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Journal = {J. Phys. Chem.},
Pages = {135--149},
Title = {Toward a Systematic Molecular Orbital Theory for Excited States},
Volume = 96,
Year = 1992}
@article{Fornili_2006,
Author = {Fornili, Arianna and Loos, Pierre-Fran{\c c}ois and Sironi, Maurizio and Assfeld, Xavier},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/j.cplett.2006.06.095},
File = {/Users/loos/Zotero/storage/28RWJAZ8/2.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = aug,
Number = {1-3},
Pages = {236-240},
Title = {Frozen Core Orbitals as an Alternative to Specific Frontier Bond Potential in Hybrid {{Quantum Mechanics}}/{{Molecular Mechanics}} Methods},
Volume = {427},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2006.06.095}}
@article{Foulkes_1999,
Author = {Foulkes, W. M. C. and Hood, Randolph Q. and Needs, R. J.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevB.60.4558},
File = {/Users/loos/Zotero/storage/QMKEBFZC/Foulkes et al. - 1999 - Symmetry constraints and variational principles in.pdf},
Issn = {0163-1829, 1095-3795},
Journal = {Phys. Rev. B},
Language = {en},
Month = aug,
Number = {7},
Pages = {4558-4570},
Title = {Symmetry Constraints and Variational Principles in Diffusion Quantum {{Monte Carlo}} Calculations of Excited-State Energies},
Volume = {60},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.60.4558}}
@article{Franck_2014,
Author = {Franck, Odile and Fromager, Emmanuel},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1080/00268976.2013.858191},
File = {/Users/loos/Zotero/storage/MH52WCNZ/Franck and Fromager - 2014 - Generalised adiabatic connection in ensemble densi.pdf},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = jun,
Number = {12},
Pages = {1684-1701},
Shorttitle = {Generalised Adiabatic Connection in Ensemble Density-Functional Theory for Excited States},
Title = {Generalised Adiabatic Connection in Ensemble Density-Functional Theory for Excited States: Example of the {{H}} {\textsubscript{2}} Molecule},
Volume = {112},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2013.858191}}
@article{Fridh_1972,
Author = {Fridh, C. and \AA{}sbrink, L. and Jonsson, B.\"o. and Lindholm, E.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/0020-7381(72)80032-9},
Issn = {00207381},
Journal = {Int. J. Mass Spect. Ion Phys.},
Language = {en},
Month = oct,
Number = {5},
Pages = {485-497},
Title = {Rydberg Series in Small Molecules},
Volume = {9},
Year = {1972},
Bdsk-Url-1 = {https://doi.org/10.1016/0020-7381(72)80032-9}}
@article{Fukuto_2005,
Author = {Fukuto, Jon M. and Switzer, Christopher H. and Miranda, Katrina M. and Wink, David A.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1146/annurev.pharmtox.45.120403.095959},
Issn = {0362-1642, 1545-4304},
Journal = {Annu. Rev. Pharmacol. Toxicol.},
Language = {en},
Month = feb,
Number = {1},
Pages = {335-355},
Shorttitle = {{{NITROXYL}} ({{HNO}})},
Title = {{{NITROXYL}} ({{HNO}}): {{Chemistry}}, {{Biochemistry}}, and {{Pharmacology}}},
Volume = {45},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1146/annurev.pharmtox.45.120403.095959}}
@article{Fulscher_1992,
Author = {Fulscher, Markus P. and Andersson, Kerstin and Roos, Bjoern O.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/j100202a026},
Issn = {0022-3654, 1541-5740},
Journal = {J. Phys. Chem.},
Language = {en},
Month = nov,
Number = {23},
Pages = {9204-9212},
Shorttitle = {Toward an Accurate Molecular Orbital Theory for Excited States},
Title = {Toward an Accurate Molecular Orbital Theory for Excited States: The Azabenzenes},
Volume = {96},
Year = {1992},
Bdsk-Url-1 = {https://doi.org/10.1021/j100202a026}}
@article{Galvez_2002,
Author = {G\'alvez, F. J. and Buend\i\'a, E. and Sarsa, A.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.1503776},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = oct,
Number = {13},
Pages = {6071-6082},
Title = {Excited States of Beryllium Atom from Explicitly Correlated Wave Functions},
Volume = {117},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1503776}}
@article{Garniron_2017,
Author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4992127},
File = {/Users/loos/Zotero/storage/NHU2BWMZ/57.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jul,
Number = {3},
Pages = {034101},
Title = {Hybrid Stochastic-Deterministic Calculation of the Second-Order Perturbative Contribution of Multireference Perturbation Theory},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4992127}}
@article{Garniron_2017a,
Author = {Garniron, Yann and Giner, Emmanuel and Malrieu, Jean-Paul and Scemama, Anthony},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4980034},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Apr},
Number = {15},
Pages = {154107},
Publisher = {AIP Publishing},
Title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
Url = {http://dx.doi.org/10.1063/1.4980034},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4980034}}
@article{Garniron_2017b,
Author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4992127},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {3},
Pages = {034101},
Publisher = {AIP Publishing},
Title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
Url = {http://dx.doi.org/10.1063/1.4992127},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4992127}}
@article{Garniron_2018,
Author = {Y. Garniron and A. Scemama and E. Giner and M. Caffarel and P. F. Loos},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-08-27 16:41:38 +0200},
Doi = {10.1063/1.5044503},
Journal = {J. Chem. Phys.},
Pages = {064103},
Title = {Selected Configuration Interaction Dressed by Perturbation},
Volume = {149},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5044503}}
@article{Garziano_2016,
Author = {Garziano, Luigi and Macr\`i, Vincenzo and Stassi, Roberto and Di Stefano, Omar and Nori, Franco and Savasta, Salvatore},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevLett.117.043601},
File = {/Users/loos/Zotero/storage/L994UR4E/Garziano et al. - 2016 - One Photon Can Simultaneously Excite Two or More A.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = jul,
Number = {4},
Title = {One {{Photon Can Simultaneously Excite Two}} or {{More Atoms}}},
Volume = {117},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.117.043601}}
@article{Giarrusso_2018,
Abstract = {Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analyzing its peculiar features and comparing it with the response potential averaged over the coupling constant for small atoms and for the hydrogen molecule. We also use a simple one-dimensional model of a stretched heteronuclear molecule to derive exact properties of the response potential in the strong-coupling limit. The simplicity of the model allows us to unveil relevant features also of the exact Kohn-Sham potential and its different components, namely the appearance of a second peak in the correlation kinetic potential on the side of the most electronegative atom.},
Author = {Giarrusso, Sara and Vuckovic, Stefan and {Gori-Giorgi}, Paola},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/acs.jctc.8b00386},
File = {/Users/loos/Zotero/storage/WIEX8B37/Giarrusso et al. - 2018 - Response Potential in the Strong-Interaction Limit.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = aug,
Number = {8},
Pages = {4151-4167},
Shorttitle = {Response {{Potential}} in the {{Strong}}-{{Interaction Limit}} of {{Density Functional Theory}}},
Title = {Response {{Potential}} in the {{Strong}}-{{Interaction Limit}} of {{Density Functional Theory}}: {{Analysis}} and {{Comparison}} with the {{Coupling}}-{{Constant Average}}},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00386}}
@article{Giarrusso_2018a,
Abstract = {The response part of the exchange-correlation potential of Kohn\textendash{}Sham density functional theory plays a very important role, for example for the calculation of accurate band gaps and excitation energies. Here we analyze this part of the potential in the limit of infinite interaction in density functional theory, showing that in the one-dimensional case it satisfies a very simple sum rule.},
Author = {Giarrusso, Sara and {Gori-Giorgi}, Paola and Giesbertz, Klaas J. H.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1140/epjb/e2018-90301-8},
File = {/Users/loos/Zotero/storage/6FTETEYK/Giarrusso et al. - 2018 - Sum-rules of the response potential in the strongl.pdf},
Issn = {1434-6028, 1434-6036},
Journal = {Eur. Phys. J. B},
Language = {en},
Month = aug,
Number = {8},
Title = {Sum-Rules of the Response Potential in the Strongly-Interacting Limit of {{DFT}}},
Volume = {91},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90301-8}}
@article{Gidopoulos_2002,
Author = {Gidopoulos, N. I. and Papaconstantinou, P. G. and Gross, E. K. U.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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{Gill_2012,
Author = {Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1007/s00214-011-1069-7},
File = {/Users/loos/Zotero/storage/A85Y7E9B/32.pdf},
Issn = {1432-881X, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Month = jan,
Number = {1},
Pages = {1069},
Title = {Uniform Electron Gases},
Volume = {131},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1007/s00214-011-1069-7}}
@article{Giner_2013,
Author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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{Gordon_1979,
Author = {Robert D. Gordon and Paula Luck},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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{Gori-Giorgi_2009,
Author = {{Gori-Giorgi}, Paola and Seidl, Michael and Vignale, G.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevLett.103.166402},
File = {/Users/loos/Zotero/storage/N7UAPX2V/Gori-Giorgi et al. - 2009 - Density-Functional Theory for Strongly Interacting.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = oct,
Number = {16},
Title = {Density-{{Functional Theory}} for {{Strongly Interacting Electrons}}},
Volume = {103},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.103.166402}}
@article{Gorling_2015,
Author = {G\"orling, Andreas},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevB.91.245120},
File = {/Users/loos/Zotero/storage/DNV6TU95/G{\"o}rling - 2015 - Exchange-correlation potentials with proper discon.pdf},
Issn = {1098-0121, 1550-235X},
Journal = {Phys. Rev. B},
Language = {en},
Month = jun,
Number = {24},
Title = {Exchange-Correlation Potentials with Proper Discontinuities for Physically Meaningful {{Kohn}}-{{Sham}} Eigenvalues and Band Structures},
Volume = {91},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.91.245120}}
@article{Gould_2013,
Author = {Gould, Tim and Dobson, John F.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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.},
Language = {en},
Month = jan,
Number = {1},
Pages = {014103},
Shorttitle = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics},
Title = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics: {{Resolving}} ``Delocalization'' Errors in a ``Correlation Free'' Density Functional},
Volume = {138},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4773284}}
@article{Gould_2014,
Author = {Gould, Tim and Toulouse, Julien},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevA.90.050502},
File = {/Users/loos/Zotero/storage/QIMXFUQN/Gould and Toulouse - 2014 - Kohn-Sham potentials in exact density-functional t.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = nov,
Number = {5},
Pages = {050502},
Title = {Kohn-{{Sham}} Potentials in Exact Density-Functional Theory at Noninteger Electron Numbers},
Volume = {90},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.90.050502}}
@article{Gould_2017,
Author = {Gould, Tim and Pittalis, Stefano},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevLett.119.243001},
File = {/Users/loos/Zotero/storage/PJUSVVIV/Gould and Pittalis - 2017 - Hartree and Exchange in Ensemble Density Functiona.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = dec,
Number = {24},
Pages = {243001},
Shorttitle = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}},
Title = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}: {{Avoiding}} the {{Nonuniqueness Disaster}}},
Volume = {119},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.119.243001}}
@article{Gould_2018,
Author = {Gould, Tim and Kronik, Leeor and Pittalis, Stefano},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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.},
Language = {en},
Month = may,
Number = {17},
Pages = {174101},
Title = {Charge Transfer Excitations from Exact and Approximate Ensemble {{Kohn}}-{{Sham}} Theory},
Volume = {148},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5022832}}
@article{Gould_2019,
Author = {Gould, Tim and Pittalis, Stefano},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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 = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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.},
Language = {en},
Month = nov,
Number = {11},
Pages = {4069-4080},
Title = {Dynamic {{Electron Correlation Effects}} on the {{Ground State Potential Energy Surface}} of a {{Retinal Chromophore Model}}},
Volume = {8},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1021/ct3003139}}
@article{Gozem_2013,
Abstract = {This work investigates the performance of equation-ofmotion coupled-cluster (EOM-CC) methods for describing the changes in the potential energy surfaces of the penta-2,4-dieniminium cation, a reduced model of the retinal chromophore of visual pigments, due to dynamical electron correlation effects. The groundstate wave function of this model includes charge-transfer and diradical configurations whose weights vary along different displacements and are rapidly changing at the conical intersection between the ground and the first excited states, making the shape of the potential energy surface sensitive to a balanced description of nondynamical and dynamical correlation. Recently, variational (MRCISD) and perturbative (MRPT2) approaches for including dynamical correlation in CASSCF-based calculations were tested along three representative ground state paths. Here, we use the same three paths to compare the performance of single-reference EOM-CC methods against MRCISD and MRCISD+Q. We find that the spin-flip variant of EOM-CCSD with perturbative inclusion of triple excitations (dT or fT) produces potential energy profiles of the two lowest electronic states in quantitative agreement with MRCISD+Q (our highest-quality reference method). The nonparallelity errors and differences in vertical energy differences of the two surfaces along these scans are less than 1.4 kcal/mol (EOM-SF-CCSD(dT) versus MRCISD+Q). For comparison, the largest error of MRCISD versus MRCISD+Q is 1.7 kcal/mol. Our results show that the EOM-CC methods provide an alternative to multireference approaches and may be used to study photochemical systems like the one used in this work.},
Author = {Gozem, Samer and Krylov, Anna I. and Olivucci, Massimo},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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.},
Language = {en},
Month = jan,
Number = {1},
Pages = {284-292},
Shorttitle = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}},
Title = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}: {{Comparison}} of {{EOM}}-{{CC}} and {{Multireference Methods}}},
Volume = {9},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1021/ct300759z}}
@article{Gozem_2013a,
Author = {Gozem, Samer and Melaccio, Federico and Lindh, Roland and Krylov, Anna I. and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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.},
Language = {en},
Month = oct,
Number = {10},
Pages = {4495-4506},
Title = {Mapping the {{Excited State Potential Energy Surface}} of a {{Retinal Chromophore Model}} with {{Multireference}} and {{Equation}}-of-{{Motion Coupled}}-{{Cluster Methods}}},
Volume = {9},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1021/ct400460h}}
@article{Gozem_2014,
Abstract = {We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop lying on the branching plane associated with a conical intersection (CI) of a reduced retinal model, the penta-2,4-dieniminium cation (PSB3). Whereas the performance of the equation-of-motion coupled-cluster, density functional theory, and multireference methods had been tested along the excited- and ground-state paths of PSB3 in our earlier work, the ability of these methods to correctly describe the potential energy surface shape along a CI branching plane has not yet been investigated. This is the focus of the present contribution. We find, in agreement with earlier studies by others, that standard time-dependent DFT (TDDFT) does not yield the correct two-dimensional (i.e., conical) crossing along the branching plane but rather a one-dimensional (i.e., linear) crossing along the same plane. The same type of behavior is found for SS-CASPT2(IPEA=0), SS-CASPT2(IPEA=0.25), spin-projected SF-TDDFT, EOM-SF-CCSD, and, finally, for the reference MRCISD+Q method. In contrast, we found that MRCISD, CASSCF, MS-CASPT2(IPEA=0), MS-CASPT2(IPEA=0.25), XMCQDPT2, QD-NEVPT2, non-spin-projected SF-TDDFT, and SI-SA-REKS yield the expected conical crossing. To assess the effect of the different crossing topologies (i.e., linear or conical) on the PSB3 photoisomerization efficiency, we discuss the results of 100 semiclassical trajectories computed by CASSCF and SS-CASPT2(IPEA=0.25) for a PSB3 derivative. We show that for the same initial conditions, the two methods yield similar dynamics leading to isomerization quantum yields that differ by only a few percent.},
Author = {Gozem, Samer and Melaccio, Federico and Valentini, Alessio and Filatov, Michael and {Huix-Rotllant}, Miquel and Ferr\'e, Nicolas and Frutos, Luis Manuel and Angeli, Celestino and Krylov, Anna I. and Granovsky, Alexander A. and Lindh, Roland and Olivucci, Massimo},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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.},
Language = {en},
Month = aug,
Number = {8},
Pages = {3074-3084},
Title = {Shape of {{Multireference}}, {{Equation}}-of-{{Motion Coupled}}-{{Cluster}}, and {{Density Functional Theory Potential Energy Surfaces}} at a {{Conical Intersection}}},
Volume = {10},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1021/ct500154k}}
@article{Grimme_2004,
Author = {Grimme, S. and Izgorodina, E. I.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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_1988a,
Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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},
Language = {en},
Month = apr,
Number = {8},
Pages = {2805-2808},
Title = {Rayleigh-{{Ritz}} Variational Principle for Ensembles of Fractionally Occupied States},
Volume = {37},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2805}}
@article{Gross_1988b,
Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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},
Language = {en},
Month = apr,
Number = {8},
Pages = {2809-2820},
Title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{I}}. {{Basic}} Formalism},
Volume = {37},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2809}}
@article{Gross_1988c,
Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevA.37.2805},
File = {/Users/loos/Zotero/storage/3T7YFYJX/Gross et al. - 1988 - Rayleigh-Ritz variational principle for ensembles .pdf},
Issn = {0556-2791},
Journal = {Phys. Rev. A},
Language = {en},
Month = apr,
Number = {8},
Pages = {2805-2808},
Title = {Rayleigh-{{Ritz}} Variational Principle for Ensembles of Fractionally Occupied States},
Volume = {37},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2805}}
@article{Grossi_2017,
Abstract = {Exact pieces of information on the adiabatic connection integrand, W$\lambda$[$\rho$], which allows evaluation of the exchange-correlation energy of Kohn-Sham density functional theory, can be extracted from the leading terms in the strong coupling limit ($\lambda$ $\rightarrow$ $\infty$, where $\lambda$ is the strength of the electron-electron interaction). In this work, we first compare the theoretical prediction for the two leading terms in the strong coupling limit with data obtained via numerical implementation of the exact Levy functional in the simple case of two electrons confined in one dimension, confirming the asymptotic exactness of these two terms. We then carry out a first study on the incorporation of the Fermionic statistics at large coupling $\lambda$, both numerical and theoretical, confirming that spin effects enter at orders $\sim$e-$\surd\lambda$.},
Author = {Grossi, Juri and Kooi, Derk P. and Giesbertz, Klaas J. H. and Seidl, Michael and Cohen, Aron J. and {Mori-S\'anchez}, Paula and {Gori-Giorgi}, Paola},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/acs.jctc.7b00998},
File = {/Users/loos/Zotero/storage/N7476DG2/Grossi et al. - 2017 - Fermionic Statistics in the Strongly Correlated Li.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = dec,
Number = {12},
Pages = {6089-6100},
Title = {Fermionic {{Statistics}} in the {{Strongly Correlated Limit}} of {{Density Functional Theory}}},
Volume = {13},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00998}}
@article{Grossman_2001,
Author = {Grossman, Jeffrey C. and Rohlfing, Michael and Mitas, Lubos and Louie, Steven G. and Cohen, Marvin L.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevLett.86.472},
File = {/Users/loos/Zotero/storage/FGCU52SP/Grossman et al. - 2001 - High Accuracy Many-Body Calculational Approaches f.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = jan,
Number = {3},
Pages = {472-475},
Title = {High {{Accuracy Many}}-{{Body Calculational Approaches}} for {{Excitations}} in {{Molecules}}},
Volume = {86},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.86.472}}
@article{Grossman_2002,
Author = {Grossman, Jeffrey C.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.1487829},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {4},
Pages = {1434--1440},
Publisher = {AIP Publishing},
Title = {Benchmark quantum Monte Carlo calculations},
Url = {http://dx.doi.org/10.1063/1.1487829},
Volume = {117},
Year = {2002},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1487829}}
@article{Guareschi_2013,
Author = {Guareschi, Riccardo and Filippi, Claudia},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/ct400876y},
File = {/Users/loos/Zotero/storage/HJKGZLDW/Guareschi and Filippi - 2013 - Ground- and Excited-State Geometry Optimization of.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = dec,
Number = {12},
Pages = {5513-5525},
Title = {Ground- and {{Excited}}-{{State Geometry Optimization}} of {{Small Organic Molecules}} with {{Quantum Monte Carlo}}},
Volume = {9},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1021/ct400876y}}
@article{Guareschi_2014,
Author = {Guareschi, Riccardo and Floris, Franca Maria and Amovilli, Claudio and Filippi, Claudia},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/ct500723s},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = dec,
Number = {12},
Pages = {5528-5537},
Shorttitle = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}},
Title = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}: {{A Quantum Monte Carlo}} and {{Density Functional Study}}},
Volume = {10},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1021/ct500723s}}
@article{Guareschi_2016a,
Author = {Guareschi, Riccardo and Zulfikri, Habiburrahman and Daday, Csaba and Floris, Franca Maria and Amovilli, Claudio and Mennucci, Benedetta and Filippi, Claudia},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/acs.jctc.6b00044},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = apr,
Number = {4},
Pages = {1674-1683},
Shorttitle = {Introducing {{QMC}}/{{MMpol}}},
Title = {Introducing {{QMC}}/{{MMpol}}: {{Quantum Monte Carlo}} in {{Polarizable Force Fields}} for {{Excited States}}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00044}}
@article{Gwaltney_1995,
Author = {Steven R. Gwaltney and Rodney J. Bartlett},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {https://doi.org/10.1016/0009-2614(95)00608-7},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Number = {1},
Pages = {26--32},
Title = {An Application of the Equation-Of-Motion Coupled Cluster Method to the Excited States of Formaldehyde, Acetaldehyde, and Acetone},
Url = {http://www.sciencedirect.com/science/article/pii/0009261495006087},
Volume = {241},
Year = {1995},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261495006087},
Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(95)00608-7}}
@article{Ha_1972,
Author = {Ha, Tae-Kyu},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/0022-2860(72)85029-4},
Issn = {00222860},
Journal = {J. Mol. Struct.},
Language = {en},
Month = may,
Number = {2},
Pages = {171-178},
Title = {Ab Initio Calculation of Cis-Trans Isomerization in Glyoxal},
Volume = {12},
Year = {1972},
Bdsk-Url-1 = {https://doi.org/10.1016/0022-2860(72)85029-4}}
@article{Hadad_1993,
Author = {Hadad, Christopher M. and Foresman, James B. and Wiberg, Kenneth B.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/j100119a010},
Journal = {J. Phys. Chem.},
Number = {17},
Pages = {4293--4312},
Title = {Excited States of Carbonyl Compounds. 1. Formaldehyde and Acetaldehyde},
Url = {http://dx.doi.org/10.1021/j100119a010},
Volume = {97},
Year = {1993},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100119a010}}
@article{Haghighi_Mood_2017,
Author = {Haghighi Mood, Kaveh and L{\"u}chow, Arne},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/acs.jpca.7b05798},
Issn = {1520-5215},
Journal = {J. Phys. Chem. A},
Month = {Aug},
Number = {32},
Pages = {6165--6171},
Publisher = {American Chemical Society (ACS)},
Title = {Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS},
Url = {http://dx.doi.org/10.1021/acs.jpca.7b05798},
Volume = {121},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.7b05798}}
@article{Hald_2002,
Author = {Hald, Kasper and J\o{}rgensen, Poul and Christiansen, Ove and Koch, Henrik},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.1457431},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {14},
Pages = {5963-5970},
Title = {Implementation of Electronic Ground States and Singlet and Triplet Excitation Energies in Coupled Cluster Theory with Approximate Triples Corrections},
Volume = {116},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1457431}}
@article{Hammond_1987,
Author = {Brian L. Hammond and Peter J. Reynolds and William A. Lester},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.453345},
Journal = {J. Chem. Phys.},
Month = {jul},
Number = {2},
Pages = {1130--1136},
Publisher = {{AIP} Publishing},
Title = {Valence quantum Monte Carlo with ab initio effective core potentials},
Url = {https://doi.org/10.1063%2F1.453345},
Volume = {87},
Year = 1987,
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.453345},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.453345}}
@article{Handy_1999,
Author = {Handy, Nicholas C. and Tozer, David J.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1002/(SICI)1096-987X(19990115)20:1<106::AID-JCC11>3.0.CO;2-P},
Issn = {0192-8651, 1096-987X},
Journal = {J. Comput. Chem.},
Language = {en},
Month = jan,
Number = {1},
Pages = {106-113},
Title = {Excitation Energies of Benzene from {{Kohn}}-{{Sham}} Theory},
Volume = {20},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1%3C106::AID-JCC11%3E3.0.CO;2-P}}
@article{Harbach_2014,
Author = {Harbach, Philipp H. P. and Wormit, Michael and Dreuw, Andreas},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4892418},
File = {/Users/loos/Zotero/storage/GP5QMR6N/Harbach et al. - 2014 - The third-order algebraic diagrammatic constructio.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {6},
Pages = {064113},
Shorttitle = {The Third-Order Algebraic Diagrammatic Construction Method ({{ADC}}(3)) for the Polarization Propagator for Closed-Shell Molecules},
Title = {The Third-Order Algebraic Diagrammatic Construction Method ({{ADC}}(3)) for the Polarization Propagator for Closed-Shell Molecules: {{Efficient}} Implementation and Benchmarking},
Volume = {141},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4892418}}
@article{Hashimoto_1996,
Author = {Hashimoto, T. and Nakano, H. and Hirao, K.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.471286},
File = {/Users/loos/Zotero/storage/M979MTK8/Hashimoto et al. - 1996 - Theoretical study of the valence π→π excited stat.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {16},
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Journal = {Phys. Rev. A},
Language = {en},
Month = jun,
Number = {6},
Pages = {062517},
Title = {Ground State of Two Electrons on a Sphere},
Volume = {79},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.79.062517}}
@article{Loos_2009b,
Author = {Loos, Pierre-Fran{\c c}ois and Dumont, Elise and Laurent, Ad\`ele D. and Assfeld, Xavier},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/j.cplett.2009.05.041},
File = {/Users/loos/Zotero/storage/QDEXZPUE/16.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = jun,
Number = {1-3},
Pages = {120-123},
Title = {Important Effects of Neighbouring Nucleotides on Electron Induced {{DNA}} Single-Strand Breaks},
Volume = {475},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2009.05.041}}
@article{Loos_2009c,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevLett.103.123008},
File = {/Users/loos/Zotero/storage/GRFHDW5F/18.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = sep,
Number = {12},
Pages = {123008},
Shorttitle = {Two {{Electrons}} on a {{Hypersphere}}},
Title = {Two {{Electrons}} on a {{Hypersphere}}: {{A Quasiexactly Solvable Model}}},
Volume = {103},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.103.123008}}
@article{Loos_2010,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/j.cplett.2010.09.019},
File = {/Users/loos/Zotero/storage/DJKJNV2H/27.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = nov,
Number = {1-3},
Pages = {1-8},
Shorttitle = {A Tale of Two Electrons},
Title = {A Tale of Two Electrons: {{Correlation}} at High Density},
Volume = {500},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2010.09.019}}
@article{Loos_2010a,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.3455706},
File = {/Users/loos/Zotero/storage/QWSE9HHH/24.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jun,
Number = {23},
Pages = {234111},
Title = {Correlation Energy of Two Electrons in a Ball},
Volume = {132},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3455706}}
@article{Loos_2010b,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevA.81.052510},
File = {/Users/loos/Zotero/storage/3MZKVWT9/23.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = may,
Number = {5},
Pages = {052510},
Title = {Ground State of Two Electrons on Concentric Spheres},
Volume = {81},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.81.052510}}
@article{Loos_2010c,
Author = {Loos, Pierre-Fran{\c c}ois},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevA.81.032510},
File = {/Users/loos/Zotero/storage/KJEJ5D77/21.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = mar,
Number = {3},
Pages = {032510},
Title = {Hooke's Law Correlation in Two-Electron Systems},
Volume = {81},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.81.032510}}
@article{Loos_2010d,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevLett.105.113001},
File = {/Users/loos/Zotero/storage/I2UH4CU5/26.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = sep,
Number = {11},
Pages = {113001},
Title = {Invariance of the {{Correlation Energy}} at {{High Density}} and {{Large Dimension}} in {{Two}}-{{Electron Systems}}},
Volume = {105},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.105.113001}}
@article{Loos_2010e,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1080/00268976.2010.508472},
File = {/Users/loos/Zotero/storage/TLWJZ3HQ/25.pdf},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = oct,
Number = {19-20},
Pages = {2527-2532},
Title = {Excited States of Spherium},
Volume = {108},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2010.508472}}
@article{Loos_2011,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevB.84.033103},
File = {/Users/loos/Zotero/storage/NK4SJ24B/29.pdf},
Issn = {1098-0121, 1550-235X},
Journal = {Phys. Rev. B},
Language = {en},
Month = jul,
Number = {3},
Pages = {033103},
Title = {Correlation Energy of the Spin-Polarized Uniform Electron Gas at High Density},
Volume = {84},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.84.033103}}
@article{Loos_2011a,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevB.83.233102},
File = {/Users/loos/Zotero/storage/2QNIQXM5/28.pdf},
Issn = {1098-0121, 1550-235X},
Journal = {Phys. Rev. B},
Language = {en},
Month = jun,
Number = {23},
Pages = {233102},
Title = {Exact Energy of the Spin-Polarized Two-Dimensional Electron Gas at High Density},
Volume = {83},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.83.233102}}
@article{Loos_2011b,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.3665393},
File = {/Users/loos/Zotero/storage/R8SHV7JI/31.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {21},
Pages = {214111},
Shorttitle = {Thinking Outside the Box},
Title = {Thinking Outside the Box: {{The}} Uniform Electron Gas on a Hypersphere},
Volume = {135},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3665393}}
@article{Loos_2012,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevLett.108.083002},
File = {/Users/loos/Zotero/storage/D5YVLEB5/34.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = feb,
Number = {8},
Pages = {083002},
Title = {Exact {{Wave Functions}} of {{Two}}-{{Electron Quantum Rings}}},
Volume = {108},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.108.083002}}
@article{Loos_2012a,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1080/00268976.2012.679634},
File = {/Users/loos/Zotero/storage/H82N8B89/35.pdf},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = oct,
Number = {19-20},
Pages = {2337-2342},
Title = {Harmonically Trapped Jellium},
Volume = {110},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2012.679634}}
@article{Loos_2012b,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1002/qua.23155},
File = {/Users/loos/Zotero/storage/PMVR53GF/33.pdf},
Issn = {00207608},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Month = mar,
Number = {6},
Pages = {1712-1716},
Title = {Leading-Order Behavior of the Correlation Energy in the Uniform Electron Gas},
Volume = {112},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.23155}}
@article{Loos_2012c,
Author = {Loos, Pierre-Fran{\c c}ois},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/j.physleta.2012.05.010},
File = {/Users/loos/Zotero/storage/JUPS4RAD/36.pdf},
Issn = {03759601},
Journal = {Phys. Lett. A},
Language = {en},
Month = may,
Number = {26-27},
Pages = {1997-2000},
Title = {Understanding Excitons Using Spherical Geometry},
Volume = {376},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1016/j.physleta.2012.05.010}}
@article{Loos_2013,
Author = {Loos, Pierre-Fran{\c c}ois},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4790613},
File = {/Users/loos/Zotero/storage/47LGX76U/37.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {6},
Pages = {064108},
Title = {High-Density Correlation Energy Expansion of the One-Dimensional Uniform Electron Gas},
Volume = {138},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4790613}}
@article{Loos_2013a,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4802589},
File = {/Users/loos/Zotero/storage/5Q2YJGTX/38.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {16},
Pages = {164124},
Title = {Uniform Electron Gases. {{I}}. {{Electrons}} on a Ring},
Volume = {138},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4802589}}
@article{Loos_2014,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/j.physleta.2013.11.045},
File = {/Users/loos/Zotero/storage/BRNDKC4F/40.pdf},
Issn = {03759601},
Journal = {Phys. Lett. A},
Language = {en},
Month = jan,
Number = {4},
Pages = {329-333},
Title = {Exact Wave Functions for Concentric Two-Electron Systems},
Volume = {378},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1016/j.physleta.2013.11.045}}
@article{Loos_2014a,
Author = {Loos, Pierre-Fran{\c c}ois},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevA.89.052523},
File = {/Users/loos/Zotero/storage/E8XZBSLG/42.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = may,
Number = {5},
Pages = {052523},
Title = {Generalized Local-Density Approximation and One-Dimensional Finite Uniform Electron Gases},
Volume = {89},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.89.052523}}
@article{Loos_2014b,
Author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4867910},
File = {/Users/loos/Zotero/storage/QD667QG2/41.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {18A524},
Title = {Uniform Electron Gases. {{II}}. {{The}} Generalized Local Density Approximation in One Dimension},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4867910}}
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Author = {Loos, Pierre-Fran{\c c}ois and Bressanini, Dario},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4922159},
File = {/Users/loos/Zotero/storage/UBTEMR7G/45.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jun,
Number = {21},
Pages = {214112},
Title = {Nodal Surfaces and Interdimensional Degeneracies},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4922159}}
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Author = {Loos, Pierre-Fran{\c c}ois and Bloomfield, Nathaniel J. and Gill, Peter M. W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4935374},
File = {/Users/loos/Zotero/storage/HEH82IUH/47.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {18},
Pages = {181101},
Shorttitle = {Communication},
Title = {Communication: {{Three}}-Electron Coalescence Points in Two and Three Dimensions},
Volume = {143},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4935374}}
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Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1002/wcms.1257},
File = {/Users/loos/Zotero/storage/HEXYAMEN/50.pdf},
Issn = {17590876},
Journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.},
Language = {en},
Month = jul,
Number = {4},
Pages = {410-429},
Shorttitle = {The Uniform Electron Gas},
Title = {The Uniform Electron Gas},
Volume = {6},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1257}}
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Author = {Loos, Pierre-Fran{\c c}ois and Rivail, Jean-Louis and Assfeld, Xavier},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1007/s00894-017-3347-3},
File = {/Users/loos/Zotero/storage/BFLICA2H/55.pdf},
Issn = {1610-2940, 0948-5023},
Journal = {J. Mol. Model.},
Language = {en},
Month = jun,
Number = {6},
Title = {Iterative Stochastic Subspace Self-Consistent Field Method},
Volume = {23},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1007/s00894-017-3347-3}}
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Author = {Loos, Pierre-Fran{\c c}ois},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4978409},
File = {/Users/loos/Zotero/storage/NJ3WTVZZ/54.pdf},
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Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {11},
Pages = {114108},
Title = {Exchange Functionals Based on Finite Uniform Electron Gases},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4978409}}
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Author = {Loos, Pierre-Fran{\c c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
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Title = {Reference Energies for Double Excitations},
Volume = {15},
Year = {2019},
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Publisher = {Walter de Gruyter GmbH},
Title = {Electron Structure Quantum Monte Carlo},
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Publisher = {Wiley-Blackwell},
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Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.40}}
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Bdsk-Url-1 = {https://doi.org/10.1039/C4CP01170H}}
@article{Mori-Sanchez_2018,
Abstract = {A stochastic minimization method for a real-space wave function, $\Psi$(r1, r2...rn), constrained to a chosen density, $\rho$(r), is developed. It enables the explicit calculation of the Levy constrained search, F[$\rho$] = min$\Psi\rightarrow\rho$\langle$\Psi$|T\^ + V\^ ee|$\Psi$\rangle, which gives the exact functional of density functional theory. This general method is illustrated in the evaluation of F[$\rho$] for densities in one dimension with a soft-Coulomb interaction. Additionally, procedures are given to determine the first and second functional derivatives, $\delta$F/$\delta\rho$(r) and $\delta$2F/[$\delta\rho$(r)$\delta\rho$(r${'}$)]. For a chosen external potential, v(r), the functional and its derivatives are used in minimizations over densities to give the exact energy, Ev, without needing to solve the Schr\"odinger equation.},
Author = {{Mori-S\'anchez}, Paula and Cohen, Aron J.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/acs.jpclett.8b02332},
File = {/Users/loos/Zotero/storage/YCB2R94I/Mori-S{\'a}nchez and Cohen - 2018 - Exact Density Functional Obtained via the Levy Con.pdf},
Issn = {1948-7185},
Journal = {J. Phys. Chem. Lett.},
Language = {en},
Month = sep,
Number = {17},
Pages = {4910-4914},
Title = {Exact {{Density Functional Obtained}} via the {{Levy Constrained Search}}},
Volume = {9},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b02332}}
@article{Mosher_1973,
Author = {Mosher, Oren A. and Flicker, Wayne M. and Kuppermann, Aron},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.1680030},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {12},
Pages = {6502-6511},
Title = {Electronic Spectroscopy of {\emph{S-trans}} 1,3-butadiene by Electron Impact},
Volume = {59},
Year = {1973},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1680030}}
@article{Muller_2001,
Author = {M{\"u}ller, Thomas and Lischka, Hans},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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{Nagy_1998,
Author = {Nagy, \'A},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1002/(SICI)1097-461X(1998)69:3<247::AID-QUA4>3.0.CO;2-V},
File = {/Users/loos/Zotero/storage/28AU5L4W/Nagy - 1998 - Optimized potential method for ensembles of excite.pdf},
Issn = {0020-7608, 1097-461X},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Number = {3},
Pages = {247-254},
Title = {Optimized Potential Method for Ensembles of Excited States},
Volume = {69},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1998)69:3%3C247::AID-QUA4%3E3.0.CO;2-V}}
@article{Nagy_2001,
Abstract = {Recently an optimized potential method (OPM) has been derived for ensembles of excited states. Here an alternative OPM is proposed. The ensemble Kohn\textendash{}Sham potential in the generalized version of the Krieger\textendash{}Li\textendash{}Iafrate approximation to the OPM method is obtained.},
Author = {Nagy, \'A.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1088/0953-4075/34/12/305},
File = {/Users/loos/Zotero/storage/N7CH5INL/Nagy - 2001 - An alternative optimized potential method for ense.pdf},
Issn = {0953-4075, 1361-6455},
Journal = {J. Phys. B At. Mol. Opt. Phys.},
Language = {en},
Month = jun,
Number = {12},
Pages = {2363-2370},
Title = {An Alternative Optimized Potential Method for Ensembles of Excited States},
Volume = {34},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1088/0953-4075/34/12/305}}
@article{Nagy_2005,
Author = {Nagy, \'A. and Liu, S. and Bartolloti, L.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.1871933},
File = {/Users/loos/Zotero/storage/J4ZHPWPL/Nagy et al. - 2005 - Generalized density functional theory for degenera.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {13},
Pages = {134107},
Title = {Generalized Density Functional Theory for Degenerate States},
Volume = {122},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1871933}}
@article{Nakano_1993a,
Author = {Nakano, Haruyuki},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/0009-2614(93)89016-b},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {May},
Number = {4-6},
Pages = {372--378},
Publisher = {Elsevier BV},
Title = {MCSCF reference quasidegenerate perturbation theory with Epstein---Nesbet partitioning},
Url = {http://dx.doi.org/10.1016/0009-2614(93)89016-B},
Volume = {207},
Year = {1993},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/0009-2614(93)89016-B},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(93)89016-b}}
@article{Nakano_1993b,
Author = {Nakano, Haruyuki},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.465674},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Nov},
Number = {10},
Pages = {7983--7992},
Publisher = {AIP Publishing},
Title = {Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions},
Url = {http://dx.doi.org/10.1063/1.465674},
Volume = {99},
Year = {1993},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.465674}}
@article{Nakayama_1998,
Author = {Nakayama, Kenichi and Nakano, Haruyuki and Hirao, Kimihiko},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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.},
Language = {en},
Number = {2},
Pages = {157-175},
Shorttitle = {Theoretical Study of The ?},
Title = {Theoretical Study of the ???* Excited States of Linear Polyenes: {{The}} Energy Gap between {{11Bu}}+ and {{21Ag}}? States and Their Character},
Volume = {66},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1998)66:2%3C157::AID-QUA7%3E3.0.CO;2-U}}
@article{Nemec_2010,
Author = {Nemec, Norbert and Towler, Michael D. and Needs, R. J.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +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}}
@article{Nieto_2000,
Author = {Michael Martin Nieto},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Journal = {Phys. Rev. A},
Pages = {034901},
Title = {Electrons above a helium surface and the one-dimensional Rydberg atom},
Volume = {61},
Year = {2000}}
@book{NISTbook,
Address = {New York},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Editor = {F. W. J. Olver and D. W. Lozier and R. F. Boisvert and C. W. Clark},
Keywords = {maths},
Publisher = {Cambridge University Press},
Title = {NIST Handbook of Mathematical Functions},
Year = {2010}}
@article{Noga_1987,
Author = {Jozef Noga and Rodney J. Bartlett},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.452353},
Journal = {J. Chem. Phys.},
Number = {12},
Pages = {7041--7050},
Title = {The Full CCSDT Model for Molecular Electronic Structure},
Url = {https://doi.org/10.1063/1.452353},
Volume = {86},
Year = {1987},
Bdsk-Url-1 = {https://doi.org/10.1063/1.452353}}
@article{Nooijen_1999,
Author = {Nooijen, Marcel},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/S1386-1425(98)00261-3},
Issn = {13861425},
Journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
Language = {en},
Month = mar,
Number = {3},
Pages = {539-559},
Title = {Similarity Transformed Equation of Motion Coupled-Cluster Study of Excited States of Selected Azabenzenes},
Volume = {55},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1016/S1386-1425(98)00261-3}}
@article{Nooijen_2000,
Author = {Nooijen, Marcel},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/jp993983z},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = may,
Number = {19},
Pages = {4553-4561},
Shorttitle = {Electronic {{Excitation Spectrum}} of {\emph{s}} -{{Tetrazine}}},
Title = {Electronic {{Excitation Spectrum}} of {\emph{s}} -{{Tetrazine}}: {{An Extended}}-{{STEOM}}-{{CCSD Study}}},
Volume = {104},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1021/jp993983z}}
@article{Noro_2000,
Author = {Noro, Takeshi and Sekiya, Masahiro and Koga, Toshikatsu and Matsuyama, Hisashi},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1007/s002140000126},
Issn = {1432-2234},
Journal = {Theor. Chem. Acc.},
Month = {Jun},
Number = {2},
Pages = {146--152},
Publisher = {Springer Nature},
Title = {Valence and correlated basis sets for the first-row transition atoms from Sc to Zn},
Url = {http://dx.doi.org/10.1007/s002140000126},
Volume = {104},
Year = {2000},
Bdsk-Url-1 = {http://dx.doi.org/10.1007/s002140000126}}
@article{Ohtsuka_2017,
Author = {Ohtsuka, Yuhki and Hasegawa, Jun-ya},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4993214},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {3},
Pages = {034102},
Publisher = {AIP Publishing},
Title = {Selected configuration interaction method using sampled first-order corrections to wave functions},
Url = {http://dx.doi.org/10.1063/1.4993214},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4993214}}
@article{Oliveira_1988,
Author = {Oliveira, L. N. and Gross, E. K. U. and Kohn, W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevA.37.2821},
File = {/Users/loos/Zotero/storage/2HMU9WUU/Oliveira et al. - 1988 - Density-functional theory for ensembles of fractio.pdf},
Issn = {0556-2791},
Journal = {Phys. Rev. A},
Language = {en},
Month = apr,
Number = {8},
Pages = {2821-2833},
Title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{II}}. {{Application}} to the {{He}} Atom},
Volume = {37},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2821}}
@article{Oliveira_1988a,
Author = {Oliveira, L. N. and Gross, E. K. U. and Kohn, W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevA.37.2821},
File = {/Users/loos/Zotero/storage/FCL4XIJQ/Oliveira et al. - 1988 - Density-functional theory for ensembles of fractio.pdf},
Issn = {0556-2791},
Journal = {Phys. Rev. A},
Language = {en},
Month = apr,
Number = {8},
Pages = {2821-2833},
Title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{II}}. {{Application}} to the {{He}} Atom},
Volume = {37},
Year = {1988},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2821}}
@book{Olivucci_2010,
Address = {Amsterdam; Boston (Mass.); Paris},
Author = {Olivucci, Massimo},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Isbn = {978-0-08-045519-8},
Note = {OCLC: 800555856},
Publisher = {{Elsevier Science}},
Title = {Computational Photochemistry},
Year = {2010}}
@article{Ostojic_2001,
Author = {Ostoji\'c, Bojana and Domcke, Wolfgang},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/S0301-0104(01)00373-1},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = jul,
Number = {1-3},
Pages = {1-10},
Title = {Ab Initio Investigation of the Potential Energy Surfaces Involved in the Photophysics of S-Trans-1,3-Butadiene},
Volume = {269},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1016/S0301-0104(01)00373-1}}
@article{Palczewski_2006,
Author = {Palczewski, Krzysztof},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1146/annurev.biochem.75.103004.142743},
Issn = {0066-4154, 1545-4509},
Journal = {Ann. Rev. Biochem.},
Language = {en},
Month = jun,
Number = {1},
Pages = {743-767},
Title = {G {{Protein}}\textendash{{Coupled Receptor Rhodopsin}}},
Volume = {75},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1146/annurev.biochem.75.103004.142743}}
@article{Palenikova_2008,
Author = {Jana P{\'a}len{\'\i}kov{\'a} and Michal Kraus and Pavel Neogr{\'a}dy and Vladimir Kell{\"o} and Miroslav Urban},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1080/00268970802454786},
Journal = {Mol. Phys.},
Number = {20},
Pages = {2333--2344},
Publisher = {Taylor & Francis},
Title = {Theoretical Study of Molecular Properties of Low-Lying Electronic Excited States of H$_2$O and H$_2$S},
Url = {https://doi.org/10.1080/00268970802454786},
Volume = {106},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1080/00268970802454786}}
@article{Palmer_1989,
Author = {Palmer, Michael H. and Walker, Isobel C.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/0301-0104(89)80104-1},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = may,
Number = {1},
Pages = {113-121},
Title = {The Electronic States of Benzene and the Azines. {{I}}. {{The}} Parent Compound Benzene. {{Correlation}} of Vacuum {{UV}} and Electron Scattering Data with Ab Initio {{CI}} Studies},
Volume = {133},
Year = {1989},
Bdsk-Url-1 = {https://doi.org/10.1016/0301-0104(89)80104-1}}
@article{Palmer_1991,
Author = {Palmer, Michael H. and Walker, Isobel C.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/0301-0104(91)87143-J},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = nov,
Number = {1-2},
Pages = {187-200},
Title = {The Electronic States of the Azines. {{V}}. {{Pyridazine}}, Studied by {{VUV}} Absorption, near Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Calculations},
Volume = {157},
Year = {1991},
Bdsk-Url-1 = {https://doi.org/10.1016/0301-0104(91)87143-J}}
@article{Palmer_1997,
Author = {Palmer, Michael H. and McNab, Hamish and Reed, David and Pollacchi, Anne and Walker, Isobel C. and Guest, Martyn F. and Siggel, Michele R.F.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/S0301-0104(96)00330-8},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = jan,
Number = {2-3},
Pages = {191-211},
Title = {The Molecular and Electronic States of 1,2,4,5-Tetrazine Studied by {{VUV}} Absorption, near-Threshold Electron Energy-Loss Spectroscopy and Ab Initio Multi-Reference Configuration Interaction Studies},
Volume = {214},
Year = {1997},
Bdsk-Url-1 = {https://doi.org/10.1016/S0301-0104(96)00330-8}}
@book{ParrBook,
Address = {Clarendon Press},
Author = {R. G. Parr and W. Yang},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-02-05 20:57:32 +0100},
Keywords = {dft; qmech},
Publisher = {Oxford},
Title = {Density-Functional Theory of Atoms and Molecules},
Year = {1989}}
@article{Pastorczak_2013,
Author = {Pastorczak, Ewa and Gidopoulos, Nikitas I. and Pernal, Katarzyna},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevA.87.},
File = {/Users/loos/Zotero/storage/2VX2RRKC/Pastorczak et al. - 2013 - Calculation of electronic excited states of molecu.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = jun,
Number = {6},
Pages = {062501},
Title = {Calculation of Electronic Excited States of Molecules Using the {{Helmholtz}} Free-Energy Minimum Principle},
Volume = {87},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.87.062501}}
@article{Pastorczak_2014,
Author = {Pastorczak, Ewa and Pernal, Katarzyna},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4866998},
File = {/Users/loos/Zotero/storage/9ULW7BMS/Pastorczak and Pernal - 2014 - Ensemble density variational methods with self- an.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {18A514},
Title = {Ensemble Density Variational Methods with Self- and Ghost-Interaction-Corrected Functionals},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4866998}}
@article{Paterson_2006,
Author = {Paterson, Martin J. and Christiansen, Ove and Paw\l{}owski, Filip and J\o{}rgensen, Poul and H\"attig, Christof and Helgaker, Trygve and Sa\l{}ek, Pawe\l},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.2163874},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = feb,
Number = {5},
Pages = {054322},
Title = {Benchmarking Two-Photon Absorption with {{CC3}} Quadratic Response Theory, and Comparison with Density-Functional Response Theory},
Volume = {124},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2163874}}
@article{Patil_2001,
Author = {S. H. Patil},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Journal = {Phys. Rev. A},
Pages = {064902},
Title = {Electron near a helium liquid surface},
Volume = {64},
Year = {2001}}
@article{Peach_2008,
Author = {Peach, M. J. G. and Benfield, P. and Helgaker, T. and Tozer, D. J.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Journal = {J. Chem. Phys.},
Pages = {044118},
Title = {Excitation Energies in Density Functional Theory: an Evaluation and a Diagnostic Test},
Volume = 128,
Year = 2008}
@article{Per_2017,
Author = {Per, Manolo C. and Cleland, Deidre M.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4981527},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Apr},
Number = {16},
Pages = {164101},
Publisher = {AIP Publishing},
Title = {Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo},
Url = {http://dx.doi.org/10.1063/1.4981527},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4981527}}
@article{Perarnau-Llobet_2015,
Author = {{Perarnau-Llobet}, Mart\'i and Hovhannisyan, Karen V. and Huber, Marcus and Skrzypczyk, Paul and Brunner, Nicolas and Ac\'in, Antonio},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevX.5.041011},
File = {/Users/loos/Zotero/storage/QBAJ3LUY/Perarnau-Llobet et al. - 2015 - Extractable Work from Correlations.pdf},
Issn = {2160-3308},
Journal = {Phys. Rev. X},
Language = {en},
Month = oct,
Number = {4},
Title = {Extractable {{Work}} from {{Correlations}}},
Volume = {5},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevX.5.041011}}
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Number = {17},
Pages = {174101},
Title = {Full Optimization of {{Jastrow}}\textendash{{Slater}} Wave Functions with Application to the First-Row Atoms and Homonuclear Diatomic Molecules},
Volume = {128},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2908237}}
@article{Trail_2015,
Author = {J. R. Trail and R. J. Needs},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4907589},
Journal = {J. Chem. Phys.},
Number = {6},
Pages = {064110},
Title = {Correlated electron pseudopotentials for 3d-transition metals},
Url = {https://doi.org/10.1063/1.4907589},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4907589},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4907589}}
@article{Troyer_2005,
Author = {M. Troyer and U.-J. Wiese},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Journal = {Phys. Rev. Lett.},
Pages = {170201},
Volume = {94},
Year = {2005}}
@article{Tubman_2016,
Author = {Tubman, Norm M. and Lee, Joonho and Takeshita, Tyler Y. and Head-Gordon, Martin and Whaley, K. Birgitta},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4955109},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {4},
Pages = {044112},
Publisher = {AIP Publishing},
Title = {A deterministic alternative to the full configuration interaction quantum Monte Carlo method},
Url = {http://dx.doi.org/10.1063/1.4955109},
Volume = {145},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4955109}}
@article{Tuna_2015,
Author = {Tuna, Deniz and Lefrancois, Daniel and Wola\'nski, \L{}ukasz and Gozem, Samer and Schapiro, Igor and Andruni\'ow, Tadeusz and Dreuw, Andreas and Olivucci, Massimo},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/acs.jctc.5b00022},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = dec,
Number = {12},
Pages = {5758-5781},
Title = {Assessment of {{Approximate Coupled}}-{{Cluster}} and {{Algebraic}}-{{Diagrammatic}}-{{Construction Methods}} for {{Ground}}- and {{Excited}}-{{State Reaction Paths}} and the {{Conical}}-{{Intersection Seam}} of a {{Retinal}}-{{Chromophore Model}}},
Volume = {11},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00022}}
@book{Ulrich_2012,
Address = {New York},
Author = {Ullrich, C.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Publisher = {Oxford University Press},
Series = {Oxford Graduate Texts},
Title = {Time-Dependent Density-Functional Theory: Concepts and Applications},
Year = {2012}}
@inbook{Umrigar_1999,
Author = {C. J. Umrigar},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Editor = {M. P. Nightingale and C. J. Umrigar},
Pages = {129-160},
Publisher = {Kluwer Academic Press, Dordrecht},
Series = {NATO Science Series},
Title = {Quantum Monte Carlo Methods in Physics and Chemistry},
Year = {1999}}
@article{Umrigar_2005,
Author = {Umrigar, C. J. and Filippi, Claudia},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/physrevlett.94.150201},
Issn = {1079-7114},
Journal = {Phys. Rev. Lett.},
Month = {Apr},
Number = {15},
Pages = {150201},
Publisher = {American Physical Society (APS)},
Title = {Energy and Variance Optimization of Many-Body Wave Functions},
Url = {http://dx.doi.org/10.1103/PhysRevLett.94.150201},
Volume = {94},
Year = {2005},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.94.150201},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevlett.94.150201}}
@article{Umrigar_2007,
Author = {Umrigar, C. J. and Toulouse, Julien and Filippi, Claudia and Sorella, S. and Hennig, R. G.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/physrevlett.98.110201},
Issn = {1079-7114},
Journal = {Phys. Rev. Lett.},
Month = {Mar},
Number = {11},
Pages = {110201},
Publisher = {American Physical Society (APS)},
Title = {Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions},
Url = {http://dx.doi.org/10.1103/PhysRevLett.98.110201},
Volume = {98},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.98.110201},
Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevlett.98.110201}}
@article{Valone_1980,
Author = {Valone, Steven M.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.440656},
File = {/Users/loos/Zotero/storage/8IEEMICU/Valone - 1980 - A one‐to‐one mapping between one‐particle densitie.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {9},
Pages = {4653-4655},
Title = {A One-to-one Mapping between One-particle Densities and Some {\emph{n}} -particle Ensembles},
Volume = {73},
Year = {1980},
Bdsk-Url-1 = {https://doi.org/10.1063/1.440656}}
@article{VanderLugt_1969,
Author = {{Van der Lugt}, W. Th. A. M. and Oosterhoff, Luitzen J.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/ja01050a019},
Issn = {0002-7863},
Journal = {Journal of the American Chemical Society},
Language = {en},
Month = oct,
Number = {22},
Pages = {6042-6049},
Title = {Symmetry Control and Photoinduced Reactions},
Volume = {91},
Year = {1969},
Bdsk-Url-1 = {https://doi.org/10.1021/ja01050a019}}
@article{vanFaassen_2002,
Author = {{van Faassen}, M. and {de Boeij}, P. L. and {van Leeuwen}, R. and Berger, J. A. and Snijders, J. G.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevLett.88.186401},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = apr,
Number = {18},
Shorttitle = {Ultranonlocality in {{Time}}-{{Dependent Current}}-{{Density}}-{{Functional Theory}}},
Title = {Ultranonlocality in {{Time}}-{{Dependent Current}}-{{Density}}-{{Functional Theory}}: {{Application}} to {{Conjugated Polymers}}},
Volume = {88},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.88.186401}}
@article{Vanzini_2018,
Abstract = {The spectral potential is the dynamical generalization of the Kohn\textendash{}Sham potential. It targets, in principle exactly, the spectral function in addition to the electronic density. Here we examine the spectral potential in one of the simplest solvable models exhibiting a non-trivial interplay between electron-electron interaction and inhomogeneity, namely the asymmetric Hubbard dimer. We discuss a general strategy to introduce approximations, which consists in calculating the spectral potential in the homogeneous limit (here represented by the symmetric Hubbard dimer) and importing it in the real inhomogeneous system through a suitable ``connector''. The comparison of different levels of approximation to the spectral potential with the exact solution of the asymmetric Hubbard dimer gives insights about the advantages and the difficulties of this connector strategy for applications in real materials.},
Author = {Vanzini, Marco and Reining, Lucia and Gatti, Matteo},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1140/epjb/e2018-90277-3},
File = {/Users/loos/Zotero/storage/98HZJ25E/Vanzini et al. - 2018 - Spectroscopy of the Hubbard dimer the spectral po.pdf},
Issn = {1434-6028, 1434-6036},
Journal = {Eur. Phys. J. B},
Language = {en},
Month = aug,
Number = {8},
Shorttitle = {Spectroscopy of the {{Hubbard}} Dimer},
Title = {Spectroscopy of the {{Hubbard}} Dimer: The Spectral Potential},
Volume = {91},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90277-3}}
@article{Varandas_2008,
Author = {Varandas, A. J. C.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.3036115},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {23},
Pages = {234103},
Shorttitle = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings},
Title = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings: {{The X $\Sigma$1g}}+, {{B $\Delta$1g}}, and {{B}}${'}$ {{$\Sigma$1g}}+ States of {{C2}}},
Volume = {129},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3036115}}
@article{Vosko_1980,
Author = {Vosko, S. H. and Wilk, L. and Nusair, M.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1139/p80-159},
Journal = {Can. J. Phys.},
Pages = {1200--1211},
Title = {Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis},
Volume = {58},
Year = {1980},
Bdsk-Url-1 = {https://dx.doi.org/10.1139/p80-159}}
@article{Vuckovic_2016,
Abstract = {The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models are more amenable to the construction of size-consistent approximations than their global counterparts. In this work we use accurate input local ingredients to assess the accuracy of a range of local interpolation models against accurate exchange-correlation energy densities. The importance of the strictly correlated electrons (SCE) functional describing the strong coupling limit is emphasized, enabling the corresponding interpolated functionals to treat strong correlation effects. In addition to exploring the performance of such models numerically for the helium and beryllium isoelectronic series and the dissociation of the hydrogen molecule, an approximate analytic model is presented for the initial slope of the local adiabatic connection. Comparisons are made with approaches based on global models, and prospects for future approximations based on the local adiabatic connection are discussed.},
Author = {Vuckovic, Stefan and Irons, Tom J. P. and Savin, Andreas and Teale, Andrew M. and {Gori-Giorgi}, Paola},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/acs.jctc.6b00177},
File = {/Users/loos/Zotero/storage/AB9FFH6Y/Vuckovic et al. - 2016 - Exchange--Correlation Functionals via Local Interpo.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = jun,
Number = {6},
Pages = {2598-2610},
Title = {Exchange\textendash{{Correlation Functionals}} via {{Local Interpolation}} along the {{Adiabatic Connection}}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00177}}
@article{Vuckovic_2017,
Abstract = {From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is fully nonlocal. This functional is self-interaction free and yields energy densities within the definition of the electrostatic potential of the exchange-correlation hole that are locally accurate and have the correct asymptotic behavior. The model is able to capture strong correlation effects that arise from chemical bond dissociation, without relying on error cancellation. These features, which are usually missed by standard density functional theory (DFT) functionals, are captured by the highly nonlocal structure, which goes beyond the ``Jacob's ladder'' framework for functional construction, by using integrals of the density as the key ingredient. Possible routes for obtaining the full exchange-correlation functional by recovering the missing kinetic component of the correlation energy are also implemented and discussed.},
Author = {Vuckovic, Stefan and {Gori-Giorgi}, Paola},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/acs.jpclett.7b01113},
File = {/Users/loos/Zotero/storage/YJUN4JS9/Vuckovic and Gori-Giorgi - 2017 - Simple Fully Nonlocal Density Functionals for Elec.pdf},
Issn = {1948-7185},
Journal = {J. Phys. Chem. Lett.},
Language = {en},
Month = jul,
Number = {13},
Pages = {2799-2805},
Title = {Simple {{Fully Nonlocal Density Functionals}} for {{Electronic Repulsion Energy}}},
Volume = {8},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.7b01113}}
@article{Vuckovic_2017a,
Author = {Vuckovic, Stefan and Levy, Mel and {Gori-Giorgi}, Paola},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4997311},
File = {/Users/loos/Zotero/storage/4VRT9538/Vuckovic et al. - 2017 - Augmented potential, energy densities, and virial .pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {21},
Pages = {214107},
Title = {Augmented Potential, Energy Densities, and Virial Relations in the Weak- and Strong-Interaction Limits of {{DFT}}},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4997311}}
@article{Vuckovic_2018,
Abstract = {Approximate exchange-correlation functionals built by modeling in a nonlinear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameter-free and satisfying different exact properties, but they also have a fundamental flaw: they violate the size-consistency condition, crucial to evaluate interaction energies of molecular systems. We show that size consistency in the AC-based functionals can be restored in a very simple way at no extra computational cost. Results on a large set of benchmark molecular interaction energies show that functionals based on the interaction strength interpolation approximations are significantly more accurate than second-order perturbation theory.},
Author = {Vuckovic, Stefan and {Gori-Giorgi}, Paola and Della Sala, Fabio and Fabiano, Eduardo},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/acs.jpclett.8b01054},
File = {/Users/loos/Zotero/storage/7FQTH2WL/Vuckovic et al. - 2018 - Restoring Size Consistency of Approximate Function.pdf},
Issn = {1948-7185},
Journal = {J. Phys. Chem. Lett.},
Language = {en},
Month = jun,
Number = {11},
Pages = {3137-3142},
Title = {Restoring {{Size Consistency}} of {{Approximate Functionals Constructed}} from the {{Adiabatic Connection}}},
Volume = {9},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b01054}}
@article{Wagner_2003,
Author = {Wagner, Lucas and Mit\'a\v{s}, Lubos},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/s0009-2614(03)00128-3},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Mar},
Number = {3-4},
Pages = {412--417},
Publisher = {Elsevier BV},
Title = {A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules},
Url = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3},
Volume = {370},
Year = {2003},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3},
Bdsk-Url-2 = {http://dx.doi.org/10.1016/s0009-2614(03)00128-3}}
@article{Wagner_2007,
Author = {Wagner, Lucas K. and Mit\'a\v{s}, Lubos},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.2428294},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jan},
Number = {3},
Pages = {034105},
Publisher = {AIP Publishing},
Title = {Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo},
Url = {http://dx.doi.org/10.1063/1.2428294},
Volume = {126},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2428294}}
@article{Wagner_2013,
Author = {Wagner, Lucas K.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1002/qua.24526},
Issn = {0020-7608},
Journal = {Int. J. Quantum Chem.},
Month = {Aug},
Number = {2},
Pages = {94--101},
Publisher = {Wiley-Blackwell},
Title = {Quantum Monte Carlo forAb Initiocalculations of energy-relevant materials},
Url = {http://dx.doi.org/10.1002/qua.24526},
Volume = {114},
Year = {2013},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.24526}}
@article{Wang_2004,
Author = {Wang, Fan and Ziegler, Tom},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.1821494},
Issn = {00219606},
Journal = {J. Chem. Phys.},
Language = {en},
Number = {24},
Pages = {12191},
Title = {Time-Dependent Density Functional Theory Based on a Noncollinear Formulation of the Exchange-Correlation Potential},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1821494}}
@article{Wang_2006,
Author = {Wang, Fan and Ziegler, Tom},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1002/qua.21050},
Issn = {0020-7608, 1097-461X},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Number = {12},
Pages = {2545-2550},
Title = {Use of Noncollinear Exchange-Correlation Potentials in Multiplet Resolutions by Time-Dependent Density Functional Theory},
Volume = {106},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.21050}}
@article{Wang_2011,
Author = {Wang, Li and Huang, Dao-ling and Zhen, Jun-feng and Zhang, Qun and Chen, Yang},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1088/1674-0068/24/01/1-3},
Issn = {2327-2244},
Journal = {Chin. J. Chem. Phys.},
Month = {Feb},
Number = {1},
Pages = {1--3},
Publisher = {AIP Publishing},
Title = {Experimental Determination of the Vibrational Constants of FeS(X5Δ) by Dispersed Fluorescence Spectroscopy},
Url = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3},
Volume = {24},
Year = {2011},
Bdsk-Url-1 = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3}}
@article{Wanko_2005,
Author = {Wanko, M. and Hoffmann, M. and Strodel, P. and Koslowski, A. and Thiel, W. and Neese, F. and Frauenheim, T. and Elstner, M.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/jp0463060},
Issn = {1520-6106, 1520-5207},
Journal = {J. Phys. Chem. B},
Language = {en},
Month = mar,
Number = {8},
Pages = {3606-3615},
Shorttitle = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}},
Title = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}: {{Computational Challenges}}},
Volume = {109},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1021/jp0463060}}
@article{Watson_2012,
Author = {Watson, Mark A. and Chan, Garnet Kin-Lic},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/ct300591z},
Journal = {J. Chem. Theory Comput.},
Number = {11},
Pages = {4013--4018},
Title = {Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment},
Volume = {8},
Year = {2012},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct300591z}}
@article{Watts_1996,
Author = {Watts, John D. and Gwaltney, Steven R. and Bartlett, Rodney J.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.471988},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = oct,
Number = {16},
Pages = {6979-6988},
Title = {Coupled-cluster Calculations of the Excitation Energies of Ethylene, Butadiene, and Cyclopentadiene},
Volume = {105},
Year = {1996},
Bdsk-Url-1 = {https://doi.org/10.1063/1.471988}}
@article{Weber_1999,
Author = {Weber, Peter and Reimers, Jeffrey R.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/jp991403s},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = dec,
Number = {48},
Pages = {9821-9829},
Title = {Ab {{Initio}} and {{Density Functional Calculations}} of the {{Energies}} of the {{Singlet}} and {{Triplet Valence Excited States}} of {{Pyrazine}}},
Volume = {103},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1021/jp991403s}}
@article{Whitten_1969,
Author = {Whitten, J. L. and Hackmeyer, Melvyn},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.1671985},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Dec},
Number = {12},
Pages = {5584--5596},
Publisher = {AIP Publishing},
Title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde},
Url = {http://dx.doi.org/10.1063/1.1671985},
Volume = {51},
Year = {1969},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1671985}}
@article{Wiberg_1998,
Author = {Wiberg, K. B. and Stratmann, R. E. and Frisch, M. J.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Journal = {Chem. Phys. Lett.},
Pages = {60--64},
Title = {A Time-Dependent Density Functional Theory Study of the Electronically Excited States of Formaldehyde, Acetaldehyde and Acetone},
Volume = 297,
Year = 1998}
@article{Wiberg_2002,
Author = {Wiberg, K. B. and de Oliveria, A. E. and Trucks, G.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Journal = {J. Phys. Chem. A},
Pages = {4192--4199},
Title = {A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets},
Volume = {106},
Year = 2002}
@article{Williams_1975,
Author = {Williams, G.R.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/0009-2614(75)80039-X},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = feb,
Number = {3},
Pages = {495-497},
Title = {A Theoretical Study of the Excited States of the Nitroxyl Radical ({{HNO}}) via the Equations of Motion Method},
Volume = {30},
Year = {1975},
Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(75)80039-X}}
@article{Williamson_2002,
Author = {Williamson, Andrew J. and Grossman, Jeffrey C. and Hood, Randolph Q. and Puzder, Aaron and Galli, Giulia},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevLett.89.196803},
File = {/Users/loos/Zotero/storage/7PV4DECC/Williamson et al. - 2002 - Quantum Monte Carlo Calculations of Nanostructure .pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = oct,
Number = {19},
Pages = {196803},
Shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}},
Title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}},
Volume = {89},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}}
@article{Williamson_2002a,
Author = {Williamson, Andrew J. and Grossman, Jeffrey C. and Hood, Randolph Q. and Puzder, Aaron and Galli, Giulia},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevLett.89.196803},
File = {/Users/loos/Zotero/storage/XMBEEF79/Williamson et al. - 2002 - Quantum Monte Carlo Calculations of Nanostructure .pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = oct,
Number = {19},
Pages = {196803},
Shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}},
Title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}},
Volume = {89},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}}
@article{Witek_2003,
Author = {Witek, Henryk A. and Nakano, Haruyuki and Hirao, Kimihiko},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1002/jcc.10311},
Issn = {0192-8651, 1096-987X},
Journal = {J. Comput. Chem.},
Language = {en},
Month = sep,
Number = {12},
Pages = {1390-1400},
Title = {Multireference Perturbation Theory with Optimized Partitioning. {{II}}. {{Applications}} to Molecular Systems},
Volume = {24},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1002/jcc.10311}}
@article{Woodcock_2002,
Author = {Woodcock, H. Lee and Schaefer, Henry F. and Schreiner, Peter R.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/jp0212895},
File = {/Users/loos/Zotero/storage/T47SGG9V/Woodcock et al. - 2002 - Problematic Energy Differences between Cumulenes a.pdf},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = dec,
Number = {49},
Pages = {11923-11931},
Shorttitle = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes},
Title = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes: {{Does This Point}} to a {{Systematic Improvement}} of {{Density Functional Theory}}?},
Volume = {106},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1021/jp0212895}}
@article{Wouters_2014,
Author = {Wouters, Sebastian and Poelmans, Ward and Ayers, Paul W. and Van Neck, Dimitri},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/j.cpc.2014.01.019},
Issn = {00104655},
Journal = {Computer Physics Communications},
Language = {en},
Month = jun,
Number = {6},
Pages = {1501-1514},
Shorttitle = {{{CheMPS2}}},
Title = {{{CheMPS2}}: {{A}} Free Open-Source Spin-Adapted Implementation of the Density Matrix Renormalization Group for Ab Initio Quantum Chemistry},
Volume = {185},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cpc.2014.01.019}}
@article{Wu_2007,
Author = {Wu, Z. J. and Wang, M. Y. and Su, Z. M.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1002/jcc.20603},
Issn = {1096-987X},
Journal = {J. Comput. Chem.},
Month = {Feb},
Number = {3},
Pages = {703--714},
Publisher = {Wiley-Blackwell},
Title = {Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te)},
Url = {http://dx.doi.org/10.1002/jcc.20603},
Volume = {28},
Year = {2007},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.20603}}
@article{Xiao_2016,
Author = {Xiao, Suo and Li, Xiaopeng and Sun, Weiwei and Guan, Baoqin and Wang, Yong},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/j.cej.2016.05.068},
Issn = {1385-8947},
Journal = {Chem. Eng. J.},
Month = {Dec},
Pages = {251--259},
Publisher = {Elsevier BV},
Title = {General and facile synthesis of metal sulfide nanostructures: In situ microwave synthesis and application as binder-free cathode for Li-ion batteries},
Url = {http://dx.doi.org/10.1016/j.cej.2016.05.068},
Volume = {306},
Year = {2016},
Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cej.2016.05.068}}
@article{Xu_2013,
Abstract = {We present a new approach to calculating potential energy surfaces for photochemical reactions by combining self-consistent-field calculations for single-reference ground and excited states with symmetrycorrected spin-flip Tamm-Dancoff approximation calculations for multireference electronic states. The method is illustrated by an application with the M05-2X exchange-correlation functional to cis-trans isomerization of the penta-2,4-dieniminium cation, which is a model (with three conjugated double bonds) of the protonated Schiff base of retinal. We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states.},
Author = {Xu, Xuefei and Gozem, Samer and Olivucci, Massimo and Truhlar, Donald G.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/jz301935x},
File = {/Users/loos/Zotero/storage/W3NS8BIA/Xu et al. - 2013 - Combined Self-Consistent-Field and Spin-Flip Tamm--.pdf},
Issn = {1948-7185},
Journal = {J. Phys. Chem. Lett.},
Language = {en},
Month = jan,
Number = {2},
Pages = {253-258},
Title = {Combined {{Self}}-{{Consistent}}-{{Field}} and {{Spin}}-{{Flip Tamm}}\textendash{{Dancoff Density Functional Approach}} to {{Potential Energy Surfaces}} for {{Photochemistry}}},
Volume = {4},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1021/jz301935x}}
@article{Yanai_2004,
Author = {Yanai, Takeshi and Tew, David P and Handy, Nicholas C},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1016/j.cplett.2004.06.011},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = jul,
Number = {1-3},
Pages = {51-57},
Title = {A New Hybrid Exchange\textendash{}Correlation Functional Using the {{Coulomb}}-Attenuating Method ({{CAM}}-{{B3LYP}})},
Volume = {393},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2004.06.011}}
@article{Yang_2013a,
Author = {Yang, Weitao and {Mori-S\'anchez}, Paula and Cohen, Aron J.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4817183},
File = {/Users/loos/Zotero/storage/FXN44KXZ/Yang et al. - 2013 - Extension of many-body theory and approximate dens.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {10},
Pages = {104114},
Title = {Extension of Many-Body Theory and Approximate Density Functionals to Fractional Charges and Fractional Spins},
Volume = {139},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4817183}}
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Author = {Yang, Zeng-Hui and Trail, John R. and {Pribram-Jones}, Aurora and Burke, Kieron and Needs, Richard J. and Ullrich, Carsten A.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevA.90.042501},
File = {/Users/loos/Zotero/storage/432NXITC/Yang et al. - 2014 - Exact and approximate Kohn-Sham potentials in ense.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = oct,
Number = {4},
Pages = {042501},
Title = {Exact and Approximate {{Kohn}}-{{Sham}} Potentials in Ensemble Density-Functional Theory},
Volume = {90},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.90.042501}}
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Author = {Yang, Zeng-Hui and {Pribram-Jones}, Aurora and Burke, Kieron and Ullrich, Carsten A.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevLett.119.033003},
File = {/Users/loos/Zotero/storage/6UU7W786/Yang et al. - 2017 - Direct Extraction of Excitation Energies from Ense.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = jul,
Number = {3},
Pages = {033003},
Title = {Direct {{Extraction}} of {{Excitation Energies}} from {{Ensemble Density}}-{{Functional Theory}}},
Volume = {119},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.119.033003}}
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Author = {Zhang, Nan and Hayase, Takasuke and Kawamata, Hiroshi and Nakao, Kojiro and Nakajima, Atsushi and Kaya, Koji},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.471048},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Mar},
Number = {10},
Pages = {3413--3419},
Publisher = {AIP Publishing},
Title = {Photoelectron spectroscopy of iron--sulfur cluster anions},
Url = {http://dx.doi.org/10.1063/1.471048},
Volume = {104},
Year = {1996},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.471048}}
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Author = {Zhao, Yan and Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1103/PhysRevA.84.032513},
File = {/Users/loos/Zotero/storage/27Q3DAWX/30.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = sep,
Number = {3},
Title = {Correlation Energy of Anisotropic Quantum Dots},
Volume = {84},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.84.032513}}
@article{Zhao_2016,
Author = {Zhao, Luning and Neuscamman, Eric},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/acs.jctc.6b00480},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = aug,
Number = {8},
Pages = {3719-3726},
Title = {Equation of {{Motion Theory}} for {{Excited States}} in {{Variational Monte Carlo}} and the {{Jastrow Antisymmetric Geminal Power}} in {{Hilbert Space}}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00480}}
@article{Zhou_2017,
Author = {Zhou, Xiaojun and Wang, Fan},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1002/jcc.24750},
Issn = {1096-987X},
Journal = {J. Comput. Chem.},
Keywords = {FN-DMC ⋅ barrier heights ⋅ H-transfer reactions ⋅ CCSD(T) ⋅ density functional theory},
Number = {11},
Pages = {798--806},
Title = {Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method},
Url = {http://dx.doi.org/10.1002/jcc.24750},
Volume = {38},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24750}}
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Author = {Zimmerman, Paul M. and Toulouse, Julien and Zhang, Zhiyong and Musgrave, Charles B. and Umrigar, C. J.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.3220671},
File = {/Users/loos/Zotero/storage/RAGHIL93/Zimmerman et al. - 2009 - Excited states of methylene from quantum Monte Car.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {12},
Pages = {124103},
Title = {Excited States of Methylene from Quantum {{Monte Carlo}}},
Volume = {131},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3220671}}
@article{Zimmerman_2011,
Author = {Zimmerman, Paul M. and Bell, Franziska and Casanova, David and {Head-Gordon}, Martin},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/ja208431r},
Issn = {0002-7863, 1520-5126},
Journal = {J. Am. Chem. Soc.},
Language = {en},
Month = dec,
Number = {49},
Pages = {19944-19952},
Shorttitle = {Mechanism for {{Singlet Fission}} in {{Pentacene}} and {{Tetracene}}},
Title = {Mechanism for {{Singlet Fission}} in {{Pentacene}} and {{Tetracene}}: {{From Single Exciton}} to {{Two Triplets}}},
Volume = {133},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1021/ja208431r}}
@article{Zimmerman_2013,
Author = {Zimmerman, Paul M. and Musgrave, Charles B. and {Head-Gordon}, Martin},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/ar3001734},
Issn = {0001-4842, 1520-4898},
Journal = {Acc. Chem. Res.},
Language = {en},
Month = jun,
Number = {6},
Pages = {1339-1347},
Title = {A {{Correlated Electron View}} of {{Singlet Fission}}},
Volume = {46},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1021/ar3001734}}
@article{Zimmerman_2017,
Author = {Zimmerman, Paul M.},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1063/1.4977727},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Mar},
Number = {10},
Pages = {104102},
Publisher = {AIP Publishing},
Title = {Incremental full configuration interaction},
Url = {http://dx.doi.org/10.1063/1.4977727},
Volume = {146},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4977727}}
@article{Zulfikri_2016,
Author = {Zulfikri, Habiburrahman and Amovilli, Claudio and Filippi, Claudia},
Date-Added = {2020-01-01 21:36:51 +0100},
Date-Modified = {2020-01-01 21:36:52 +0100},
Doi = {10.1021/acs.jctc.5b01077},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = mar,
Number = {3},
Pages = {1157-1168},
Title = {Multiple-{{Resonance Local Wave Functions}} for {{Accurate Excited States}} in {{Quantum Monte Carlo}}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b01077}}
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Author = {Tozer, David J. and Handy, Nicholas C.},
Date-Added = {2020-01-01 21:36:39 +0100},
Date-Modified = {2020-01-01 21:36:39 +0100},
Doi = {10.1063/1.477711},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {23},
Pages = {10180-10189},
Shorttitle = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues},
Title = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues: {{Application}} to Excitation Energies and Static Polarizabilities},
Volume = {109},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1063/1.477711}}
@article{Tozer_1999,
Author = {Tozer, David J. and Amos, Roger D. and Handy, Nicholas C. and Roos, Bjorn O. and {Serrano-Andres}, Luis},
Date-Added = {2020-01-01 21:36:39 +0100},
Date-Modified = {2020-01-01 21:36:39 +0100},
Doi = {10.1080/00268979909482888},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = oct,
Number = {7},
Pages = {859-868},
Title = {Does Density Functional Theory Contribute to the Understanding of Excited States of Unsaturated Organic Compounds?},
Volume = {97},
Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1080/00268979909482888}}
@article{Tozer_2000,
Author = {Tozer, David J. and Handy, Nicholas C.},
Date-Added = {2020-01-01 21:36:39 +0100},
Date-Modified = {2020-06-19 14:20:04 +0200},
Doi = {10.1039/a910321j},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {2117--2121},
Title = {On the Determination of Excitation Energies Using Density Functional Theory},
Volume = {2},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1039/a910321j}}
@article{Tozer_2003,
Author = {Tozer, David J.},
Date-Added = {2020-01-01 21:36:39 +0100},
Date-Modified = {2020-01-01 21:36:39 +0100},
Doi = {10.1063/1.1633756},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {24},
Pages = {12697-12699},
Title = {Relationship between Long-Range Charge-Transfer Excitation Energy Error and Integer Discontinuity in {{Kohn}}\textendash{{Sham}} Theory},
Volume = {119},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1633756}}
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Author = {Levine, Benjamin G. and Ko, Chaehyuk and Quenneville, Jason and Mart\'Inez, Todd J.},
Date-Added = {2020-01-01 21:36:32 +0100},
Date-Modified = {2020-01-01 21:36:32 +0100},
Doi = {10.1080/00268970500417762},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = mar,
Number = {5-7},
Pages = {1039-1051},
Title = {Conical Intersections and Double Excitations in Time-Dependent Density Functional Theory},
Volume = {104},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1080/00268970500417762}}
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Author = {W. Kohn and L. J. Sham},
Date-Added = {2020-01-01 21:36:05 +0100},
Date-Modified = {2020-02-05 20:57:14 +0100},
Doi = {10.1103/PhysRev.140.A1133},
Journal = {Phys. Rev.},
Pages = {A1133--A1138},
Title = {Self-Consistent Equations Including Exchange and Correlation Effects},
Volume = {140},
Year = {1965},
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Author = {Angeli, C. and Cimiraglia, R. and Evangelisti, S. and Leininger, T. and Malrieu, J.-P.},
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Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jun,
Number = {23},
Pages = {10252--10264},
Title = {Introduction of {\emph{n}} -Electron Valence States for Multireference Perturbation Theory},
Volume = {114},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1361246}}
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Author = {Roos, B. O. and Andersson, K. and Fulscher, M. P. and Malmqvist, P.-A. and {Serrano-Andr\'es}, L.},
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Date-Modified = {2020-01-01 21:33:38 +0100},
Editor = {I. Prigogine and S. A. Rice},
Pages = {219--331},
Publisher = {Wiley, New York},
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Author = {Andersson, Kerstin and Malmqvist, Per-Ake and Roos, Bj{\"o}rn O.},
Date-Added = {2020-01-01 21:32:36 +0100},
Date-Modified = {2020-01-01 21:41:21 +0100},
Doi = {10.1063/1.462209},
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Number = {2},
Pages = {1218--1226},
Title = {Second-Order Perturbation Theory With a Complete Active Space Self-Consistent Field Reference Function},
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Year = {1992},
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Author = {Daniel {Roca-Sanjuan} and Mercedes Rubio and Manuela Merchan and Luis {Serrano-Andres}},
Date-Added = {2019-12-05 10:35:36 +0100},
Date-Modified = {2019-12-05 10:37:20 +0100},
Doi = {10.1063/1.2336217},
Journal = {J. Chem. Phys.},
Pages = {084302},
Title = {Ab Initio Determination of The Ionization Potentials of {{DNA}} And {{RNA}} Nucleobases},
Volume = {125},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2336217}}
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Author = {Marco Govoni and Giulia Galli},
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Date-Added = {2018-04-23 07:38:41 +0000},
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Pages = {174318},
Shorttitle = {Benchmarks of Electronically Excited States},
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Date-Added = {2018-04-22 16:22:34 +0000},
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Journal = {J. Chem. Theory Comput.},
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Pages = {627-637},
Shorttitle = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules IV}}},
Title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules IV}}: {{Electron}}-{{Propagator Methods}}},
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Date-Added = {2018-04-22 16:22:34 +0000},
Date-Modified = {2018-04-22 16:22:34 +0000},
Doi = {10.1021/acs.jctc.5b00873},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
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Month = feb,
Number = {2},
Pages = {605-614},
Shorttitle = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules II}}},
Title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules II}}: {{Non}}-{{Empirically Tuned Long}}-{{Range Corrected Hybrid Functionals}}},
Volume = {12},
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Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00873}}
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Date-Added = {2018-04-22 16:22:34 +0000},
Date-Modified = {2018-04-22 16:22:34 +0000},
Doi = {10.1021/acs.jctc.5b00871},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
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Month = feb,
Number = {2},
Pages = {615-626},
Shorttitle = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules III}}},
Title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules III}}: {{A Benchmark}} of {{{\emph{GW}}}} {{Methods}}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00871}}
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Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = feb,
Number = {2},
Pages = {635-648},
Shorttitle = {{{{\emph{GW}}}} 100},
Title = {{{{\emph{GW}}}} 100: {{A Plane Wave Perspective}} for {{Small Molecules}}},
Volume = {13},
Year = {2017},
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Date-Added = {2018-04-22 16:22:34 +0000},
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Doi = {10.1021/acs.jctc.5b00875},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = feb,
Number = {2},
Pages = {595-604},
Title = {Accurate {{Ionization Potentials}} and {{Electron Affinities}} of {{Acceptor Molecules I}}. {{Reference Data}} at the {{CCSD}}({{T}}) {{Complete Basis Set Limit}}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00875}}
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Year = {1971}}
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Language = {en},
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Number = {5},
Pages = {1417--1427},
Title = {Ground-{State} {Energy} of a {Many}-{Fermion} {System}. {II}},
Url = {https://link.aps.org/doi/10.1103/PhysRev.118.1417},
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Title = {Random-Phase Approximation and Its Applications in Computational Chemistry and Materials Science},
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Pages = {241101},
Shorttitle = {Communication},
Title = {Communication: {{The}} Description of Strong Correlation within Self-Consistent {{Green}}'s Function Second-Order Perturbation Theory},
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Year = {2014},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4884951}}
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Author = {Phillips, Jordan J. and Kananenka, Alexei A. and Zgid, Dominika},
Date-Added = {2018-03-06 19:42:15 +0000},
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Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
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Title = {Fractional Charge and Spin Errors in Self-Consistent {{Green}}'s Function Theory},
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Author = {Rusakov, Alexander A. and Zgid, Dominika},
Date-Added = {2018-03-06 19:42:15 +0000},
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Doi = {10.1063/1.4940900},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
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Pages = {054106},
Title = {Self-Consistent Second-Order {{Green}}'s Function Perturbation Theory for Periodic Systems},
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@book{Stefanucci_2013,
Abstract = {"The Green's function method is one of the most powerful and versatile formalisms in physics, and its nonequilibrium version has proved invaluable in many research fields. This book provides a unique, self-contained introduction to nonequilibrium many-body theory. Starting with basic quantum mechanics, the authors introduce the equilibrium and nonequilibrium Green's function formalisms within a unified framework called the contour formalism. The physical content of the contour Green's functions and the diagrammatic expansions are explained with a focus on the time-dependent aspect. Every result is derived step-by-step, critically discussed and then applied to different physical systems, ranging from molecules and nanostructures to metals and insulators. With an abundance of illustrative examples, this accessible book is ideal for graduate students and researchers who are interested in excited state properties of matter and nonequilibrium physics"--},
Address = {Cambridge},
Author = {Stefanucci, Gianluca and van Leeuwen, Robert},
Date-Added = {2018-03-06 19:42:15 +0000},
Date-Modified = {2018-03-06 19:42:15 +0000},
Isbn = {978-0-521-76617-3},
Keywords = {Many-body problem,Quantum theory,Green's functions,Mathematics,SCIENCE / Physics},
Lccn = {QC174.17.G68 S74 2013},
Publisher = {{Cambridge University Press}},
Shorttitle = {Nonequilibrium Many-Body Theory of Quantum Systems},
Title = {Nonequilibrium Many-Body Theory of Quantum Systems: A Modern Introduction},
Year = {2013}}
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Shorttitle = {Simplified {{Green}}-Function Approximations},
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Volume = {44},
Year = {1991},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.44.5773}}
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Title = {Elimination of the Linearization Error in {{{\emph{GW}}}} Calculations Based on the Linearized Augmented-Plane-Wave Method},
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Doi = {10.1016/S0081-1947(08)60615-3},
Isbn = {978-0-12-607723-0},
Language = {en},
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Publisher = {Elsevier},
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Pages = {1418--1421},
Shorttitle = {First-{{Principles Theory}} of {{Quasiparticles}}},
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Publisher = {{Elsevier}},
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Type = {{{PhD Thesis}}},
Year = {2013}}
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Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {18A511},
Title = {Exchange-Correlation Energy from Pairing Matrix Fluctuation and the Particle-Particle Random Phase Approximation},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4865816}}
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Author = {{van Setten}, M. J. and Weigend, F. and Evers, F.},
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Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = jan,
Number = {1},
Pages = {232--246},
Shorttitle = {The {{{\emph{GW}}}} -{{Method}} for {{Quantum Chemistry Applications}}},
Title = {The {{{\emph{GW}}}} -{{Method}} for {{Quantum Chemistry Applications}}: {{Theory}} and {{Implementation}}},
Volume = {9},
Year = {2013},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/ct300648t}}
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Title = {Electron Excitation Energies Using a Consistent Third-Order Propagator Approach: {{Comparison}} with Full Configuration Interaction and Coupled Cluster Results},
Volume = {117},
Year = {2002},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.1504708}}
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Title = {Molecular Ionization Energies and Ground- and Ionic-State Properties Using a Non-{{Dyson}} Electron Propagator Approach},
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Year = {2005},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.2047550}}
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Month = oct,
Number = {1-3},
Pages = {1--10},
Title = {Algebraic-Diagrammatic Construction Propagator Approach to Molecular Response Properties},
Volume = {329},
Year = {2006},
Bdsk-Url-1 = {https://dx.doi.org/10.1016/j.chemphys.2006.07.015}}
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Issn = {1098-0121, 1550-235X},
Journal = {Phys. Rev. B},
Language = {en},
Month = may,
Number = {20},
Title = {Optimal Representation of the Polarization Propagator for Large-Scale {{G W}} Calculations},
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Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.79.201104}}
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Author = {Tiago, Murilo L. and Chelikowsky, James R.},
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Issn = {1098-0121, 1550-235X},
Journal = {Phys. Rev. B},
Language = {en},
Month = may,
Number = {20},
Title = {Optical Excitations in Organic Molecules, Clusters, and Defects Studied by First-Principles {{Green}}'s Function Methods},
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Year = {2006},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.73.205334}}
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Number = {26},
Pages = {4514--4525},
Shorttitle = {Comparison between {{{\emph{GW}}}} and {{Wave}}-{{Function}}-{{Based Approaches}}},
Title = {Comparison between {{{\emph{GW}}}} and {{Wave}}-{{Function}}-{{Based Approaches}}: {{Calculating}} the {{Ionization Potential}} and {{Electron Affinity}} for {{1D Hubbard Chains}}},
Volume = {120},
Year = {2016},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jpca.6b03294}}
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Journal = {J. Chem. Theory Comput.},
Language = {en},
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Pages = {527--542},
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Title = {Comparison between the {{Bethe}}\textendash{}{{Salpeter Equation}} and {{Configuration Interaction Approaches}} for {{Solving}} a {{Quantum Chemistry Problem}}: {{Calculating}} the {{Excitation Energy}} for {{Finite 1D Hubbard Chains}}},
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Year = {2018},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.7b00246}}
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Journal = {J. Chem. Phys.},
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Pages = {154111},
Shorttitle = {The Self-Energy beyond {{GW}}},
Title = {The Self-Energy beyond {{GW}}: {{Local}} and Nonlocal Vertex Corrections},
Volume = {131},
Year = {2009},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.3249965}}
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Journal = {Phys. Rev. B},
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Year = {2017},
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Title = {Multielectron Bubbles in Helium as a Paradigm for Studying Electrons on Surfaces with Curvature},
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Year = {1998}}
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Volume = {80},
Year = {1998}}
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Date-Modified = {2018-04-14 07:30:17 +0000},
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File = {/Users/loos/Zotero/storage/I77FWVP2/Schindlmayr_2013.pdf},
Issn = {1098-0121, 1550-235X},
Journal = {Phys. Rev. B},
Language = {en},
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Pages = {075104},
Title = {Analytic Evaluation of the Electronic Self-Energy in the {{G W}} Approximation for Two Electrons on a Sphere},
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Year = {2013},
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Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
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Month = jun,
Number = {24},
Pages = {11449--11464},
Title = {Intermediate State Representation Approach to Physical Properties of Electronically Excited Molecules},
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Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.1752875}}
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File = {/Users/loos/Zotero/storage/4DNTPV2H/vanSetten_2015.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = dec,
Number = {12},
Pages = {5665--5687},
Shorttitle = {{{{\emph{GW}}}} 100},
Title = {{{{\emph{GW}}}} 100: {{Benchmarking}} {{{\emph{G}}}}{\textsubscript{0}}{{{\emph{W}}}}{\textsubscript{0}} for {{Molecular Systems}}},
Volume = {11},
Year = {2015},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.5b00453}}
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Journal = {J. Chem. Phys.},
Language = {en},
Month = oct,
Number = {8},
Pages = {5826--5837},
Title = {A Comparison between the {{Mo}}/Ller\textendash{}{{Plesset}} and {{Green}}'s Function Perturbative Approaches to the Calculation of the Correlation Energy in the Many-electron Problem},
Volume = {93},
Year = {1990},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.459578}}
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Title = {Fully Self-Consistent {{{\emph{GW}}}} Calculations for Atoms and Molecules},
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Bdsk-Url-1 = {https://dx.doi.org/10.1209/epl/i2006-10266-6}}
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Date-Modified = {2018-04-14 07:32:07 +0000},
Doi = {10.1103/PhysRevB.92.081104},
File = {/Users/loos/Zotero/storage/DK4SKK42/Ren_2015.pdf},
Issn = {1098-0121, 1550-235X},
Journal = {Phys. Rev. B},
Language = {en},
Month = aug,
Number = {8},
Pages = {081104},
Shorttitle = {Beyond the {{G W}} Approximation},
Title = {Beyond the {{G W}} Approximation: {{A}} Second-Order Screened Exchange Correction},
Volume = {92},
Year = {2015},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.92.081104}}
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Author = {Neuhauser, Daniel and Gao, Yi and Arntsen, Christopher and Karshenas, Cyrus and Rabani, Eran and Baer, Roi},
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Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = aug,
Number = {7},
Shorttitle = {Breaking the {{Theoretical Scaling Limit}} for {{Predicting Quasiparticle Energies}}},
Title = {Breaking the {{Theoretical Scaling Limit}} for {{Predicting Quasiparticle Energies}}: {{The Stochastic G W Approach}}},
Volume = {113},
Year = {2014},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.113.076402}}
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File = {/Users/loos/Zotero/storage/JAB74MSA/Neuhauser_2017.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = nov,
Number = {11},
Pages = {5396--5403},
Title = {Stochastic {{Self}}-{{Consistent Second}}-{{Order Green}}'s {{Function Method}} for {{Correlation Energies}} of {{Large Electronic Systems}}},
Volume = {13},
Year = {2017},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.7b00792}}
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Author = {Ortiz, Joseph Vincent},
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File = {/Users/loos/Zotero/storage/46YWTF9F/Ortiz_2013.pdf},
Issn = {17590876},
Journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.},
Language = {en},
Month = mar,
Number = {2},
Pages = {123--142},
Shorttitle = {Electron Propagator Theory},
Title = {Electron Propagator Theory: An Approach to Prediction and Interpretation in Quantum Chemistry: {{Electron}} Propagator Theory},
Volume = {3},
Year = {2013},
Bdsk-Url-1 = {https://dx.doi.org/10.1002/wcms.1116}}
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Author = {Pavlyukh, Y. and Uimonen, A.-M. and Stefanucci, G. and {van Leeuwen}, R.},
Doi = {10.1103/PhysRevLett.117.206402},
File = {/Users/loos/Zotero/storage/CB7B27J4/Pavlyukh_2006.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = nov,
Number = {20},
Title = {Vertex {{Corrections}} for {{Positive}}-{{Definite Spectral Functions}} of {{Simple Metals}}},
Volume = {117},
Year = {2016},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevLett.117.206402}}
@article{Pavosevic_2017,
Author = {Pavo{\v s}evi{\'c}, Fabijan and Peng, Chong and Ortiz, J. V. and Valeev, Edward F.},
Doi = {10.1063/1.5000916},
File = {/Users/loos/Zotero/storage/CPREHP25/Pavosevic_2017.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {12},
Pages = {121101},
Shorttitle = {Communication},
Title = {Communication: {{Explicitly}} Correlated Formalism for Second-Order Single-Particle {{Green}}'s Function},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.5000916}}
@article{Peng_2013,
Author = {Peng, Degao and Steinmann, Stephan N. and {van Aggelen}, Helen and Yang, Weitao},
Doi = {10.1063/1.4820556},
File = {/Users/loos/Zotero/storage/2PKBAZ2I/Peng_2013.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {10},
Pages = {104112},
Title = {Equivalence of Particle-Particle Random Phase Approximation Correlation Energy and Ladder-Coupled-Cluster Doubles},
Volume = {139},
Year = {2013},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4820556}}
@article{Stan_2015,
Author = {Adrian Stan and Pina Romaniello and Santiago Rigamonti and Lucia Reining and J A Berger},
Date-Modified = {2018-07-05 09:39:07 +0000},
Doi = {10.1088/1367-2630/17/9/093045},
Journal = {New J. Phys.},
Number = {9},
Pages = {093045},
Title = {Unphysical and physical solutions in many-body theories: from weak to strong correlation},
Volume = {17},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1088/1367-2630/17/9/093045}}
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Author = {Walter Tarantino and Bernardo S Mendoza and Pina Romaniello and J A Berger and Lucia Reining},
Journal = {J. Phys.: Condensed Matter},
Number = {13},
Pages = {135602},
Title = {Many-body perturbation theory and non-perturbative approaches: screened interaction as the key ingredient},
Volume = {30},
Year = {2018}}
@article{Kozik_2014,
Author = {Kozik, Evgeny and Ferrero, Michel and Georges, Antoine},
Doi = {10.1103/PhysRevLett.114.156402},
Issue = {15},
Journal = {Phys. Rev. Lett.},
Month = {Apr},
Numpages = {5},
Pages = {156402},
Publisher = {American Physical Society},
Title = {Nonexistence of the Luttinger-Ward Functional and Misleading Convergence of Skeleton Diagrammatic Series for Hubbard-Like Models},
Volume = {114},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.114.156402}}
@article{Schaefer_2013,
Author = {Sch\"afer, T. and Rohringer, G. and Gunnarsson, O. and Ciuchi, S. and Sangiovanni, G. and Toschi, A.},
Doi = {10.1103/PhysRevLett.110.246405},
Issue = {24},
Journal = {Phys. Rev. Lett.},
Month = {Jun},
Numpages = {5},
Pages = {246405},
Publisher = {American Physical Society},
Title = {Divergent Precursors of the Mott-Hubbard Transition at the Two-Particle Level},
Volume = {110},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.110.246405}}
@article{Schaefer_2016,
Author = {Sch\"afer, T. and Ciuchi, S. and Wallerberger, M. and Thunstr\"om, P. and Gunnarsson, O. and Sangiovanni, G. and Rohringer, G. and Toschi, A.},
Doi = {10.1103/PhysRevB.94.235108},
Issue = {23},
Journal = {Phys. Rev. B},
Month = {Dec},
Numpages = {25},
Pages = {235108},
Publisher = {American Physical Society},
Title = {Nonperturbative landscape of the Mott-Hubbard transition: Multiple divergence lines around the critical endpoint},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.94.235108},
Volume = {94},
Year = {2016},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.94.235108},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.94.235108}}
@article{Rossi_2015,
Abstract = {Recently, Kozik, Ferrero and Georges discovered numerically that for a family of fundamental models of interacting fermions, the self-energy ##IMG## [http://ej.iop.org/images/1751-8121/48/48/485202/jpaaa05f8ieqn1.gif] {${\rm{\Sigma }}[G]$} is a multi-valued functional of the fully dressed single-particle propagator G , and that the skeleton diagrammatic series ##IMG## [http://ej.iop.org/images/1751-8121/48/48/485202/jpaaa05f8ieqn2.gif] {${{\rm{\Sigma }}}_{{\rm{bold}}}[G]$} converges to the wrong branch above a critical interaction strength. We consider the zero space-time dimensional case, where the same mathematical phenomena appear from elementary algebra. We also find a similar phenomenology for the fully bold formalism built on the fully dressed single-particle propagator and pair propagator.},
Author = {Riccardo Rossi and F{\'e}lix Werner},
Date-Modified = {2018-07-18 13:15:08 +0000},
Journal = {J. Phys. A: Math. Theor.},
Number = {48},
Pages = {485202},
Title = {Skeleton series and multivaluedness of the self-energy functional in zero space-time dimensions},
Url = {http://stacks.iop.org/1751-8121/48/i=48/a=485202},
Volume = {48},
Year = {2015},
Bdsk-Url-1 = {http://stacks.iop.org/1751-8121/48/i=48/a=485202}}
@article{Gunnarsson_2017,
Author = {Gunnarsson, O. and Rohringer, G. and Sch\"afer, T. and Sangiovanni, G. and Toschi, A.},
Doi = {10.1103/PhysRevLett.119.056402},
Issue = {5},
Journal = {Phys. Rev. Lett.},
Month = {Aug},
Numpages = {5},
Pages = {056402},
Publisher = {American Physical Society},
Title = {Breakdown of Traditional Many-Body Theories for Correlated Electrons},
Url = {https://link.aps.org/doi/10.1103/PhysRevLett.119.056402},
Volume = {119},
Year = {2017},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.119.056402},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.119.056402}}
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Publisher = {American Physical Society},
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Publisher = {American Physical Society},
Title = {Quasiparticle and Optical Spectroscopy of the Organic Semiconductors Pentacene and PTCDA From First Principles},
Url = {https://link.aps.org/doi/10.1103/PhysRevB.85.125307},
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Publisher = {American Physical Society},
Title = {Excitons in Molecular Crystals From First-Principles Many-Body Perturbation Theory: Picene Versus Pentacene},
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Year = {2012},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.86.195307},
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Publisher = {American Physical Society},
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Year = {2015},
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Publisher = {American Physical Society},
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Publisher = {American Physical Society},
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Year = {2016},
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