Title = {The one-dimensional Wigner crystal in carbon nanotubes},
Volume = {4},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1038/nphys895}}
@article{Ishii_2003,
Author = {H. Ishii and H. Kataura and H. Shiozawa and H. Yoshioka and H. Otsubo and Y. Takayama and T. Miyahara and S. Suzuki and Y. Achiba and M. Nakatake and T. Narimura and M. Higashiguchi and K. Shimada and H. Namatame and M. Taniguchi},
Date-Added = {2018-12-11 15:12:54 +0100},
Date-Modified = {2018-12-11 15:18:19 +0100},
Doi = {10.1038/nature02074},
Journal = {Nature},
Pages = {540},
Title = {Direct observation of Tomonaga-Luttinger-liquid state in carbon nanotubes at low temperatures},
Title = {A Theoretical Study of {{Ru}}({{II}}) Polypyridyl {{DNA intercalatorsStructure}} and Electronic Absorption Spectroscopy of [{{Ru}}(Phen)2(Dppz)]2+ and [{{Ru}}(Tap)2(Dppz)]2+ Complexes Intercalated in Guanine\textendash{}Cytosine Base Pairs},
Title = {Self-{{Consistent Strictly Localized Orbitals}}},
Volume = {3},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1021/ct6003214}}
@article{Loos_2008,
Author = {Loos, Pierre-Fran{\c c}ois and Preat, Julien and Laurent, Ad\`ele D. and Michaux, Catherine and Jacquemin, Denis and Perp\`ete, Eric A. and Assfeld, Xavier},
Shorttitle = {Theoretical {{Investigation}} of the {{Geometries}} and {{UV}}-vis {{Spectra}} of {{Poly}}(},
Title = {Theoretical {{Investigation}} of the {{Geometries}} and {{UV}}-vis {{Spectra}} of {{Poly}}( {\textsc{l}} -Glutamic Acid) {{Featuring}} a {{Photochromic Azobenzene Side Chain}}},
Volume = {4},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1021/ct700188w}}
@article{Loos_2009,
Author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
Shorttitle = {Solvent Effects on the Asymmetric {{Diels}}?},
Title = {Solvent Effects on the Asymmetric {{Diels}}?{{Alder}} Reaction between Cyclopentadiene and (?)-Menthyl Acrylate Revisited with the Three-Layer Hybrid Local Self-Consistent Field/Molecular Mechanics/Self-Consistent Reaction Field Method},
Shorttitle = {{{DFT}} and {{TD}}-{{DFT}} Investigation of {{IR}} and {{UV}} Spectra of Solvated Molecules},
Title = {{{DFT}} and {{TD}}-{{DFT}} Investigation of {{IR}} and {{UV}} Spectra of Solvated Molecules: {{Comparison}} of Two {{SCRF}} Continuum Models},
Volume = {107},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.21182}}
@inproceedings{Rivail_2006,
Author = {Rivail, J. L. and Bouchy, A. and Loos, P. F.},
Booktitle = {Anales de La {{Asociaci\'on Qu\'imica Argentina}}},
Author = {Angeli, C. and Cimiraglia, R. and Evangelisti, S. and Leininger, T. and Malrieu, J.-P.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1361246},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jun,
Number = {23},
Pages = {10252-10264},
Title = {Introduction of {\emph{n}} -Electron Valence States for Multireference Perturbation Theory},
Volume = {114},
Year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1361246}}
@article{Angeli_2002,
Author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1515317},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {20},
Pages = {9138-9153},
Shorttitle = {{\emph{N}} -Electron Valence State Perturbation Theory},
Title = {{\emph{N}} -Electron Valence State Perturbation Theory: {{A}} Spinless Formulation and an Efficient Implementation of the Strongly Contracted and of the Partially Contracted Variants},
Volume = {117},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1515317}}
@article{Angeli_2008,
Author = {C. Angeli},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Comput. Chem.},
Pages = {1319--1333},
Title = {On the Nature of the π → π∗ Ionic Excited States: The V State of Ethene as a Prototype},
Volume = {30},
Year = {2008}}
@article{Angeli_2009,
Author = {Angeli, C. and Cimiraglia, Renzo and Cestarri, M.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Theor. Chem. Acc.},
Pages = {287--298},
Title = {A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine},
Volume = {123},
Year = {2009}}
@article{Angeli_2010,
Author = {Angeli, Celestino},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/qua.22597},
Issn = {00207608, 1097461X},
Journal = {Int. J. Quantum Chem.},
Language = {en},
Pages = {NA-NA},
Title = {An Analysis of the Dynamic $\sigma$ Polarization in the {{V}} State of Ethene},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.22597}}
@article{Angeli_2012,
Author = {Angeli, Celestino and Cimiraglia, Renzo and Pastore, Mariachiara},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1080/00268976.2012.689872},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = dec,
Number = {23},
Pages = {2963-2968},
Shorttitle = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction},
Title = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction: The Carbon Dimer as a Test Case},
Author = {Berg{\`e}s, Jacqueline and Varmenot, Nicolas and Scemama, Anthony and Abedinzadeh, Zohreh and Bobrowski, Krzysztof},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/jp711944v},
Issn = {1520-5215},
Journal = {J. Phys. Chem. A},
Month = {Jul},
Number = {30},
Pages = {7015--7026},
Publisher = {American Chemical Society (ACS)},
Title = {Energies, Stability and Structure Properties of Radicals Derived from Organic Sulfides Containing an Acetyl Group after the*OH Attack: ab Initio and DFT Calculations vs Experiment},
Author = {Blunt, N. S. and Smart, Simon D. and Booth, George H. and Alavi, Ali},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4932595},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = oct,
Number = {13},
Pages = {134117},
Title = {An Excited-State Approach within Full Configuration Interaction Quantum {{Monte Carlo}}},
Volume = {143},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4932595}}
@article{Blunt_2017,
Author = {Blunt, N. S. and Neuscamman, Eric},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4998197},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {19},
Pages = {194101},
Shorttitle = {Charge-Transfer Excited States},
Title = {Charge-Transfer Excited States: {{Seeking}} a Balanced and Efficient Wave Function Ansatz in Variational {{Monte Carlo}}},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4998197}}
@article{Blunt_2018,
Author = {N. S. Blunt},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.5037923},
Journal = {J. Chem. Phys.},
Pages = {221101},
Title = {An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo},
Volume = {148},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5037923}}
@article{Boggio-Pasqua_2000,
Abstract = {Realistic analytical representations of the twelve lowest singlet and triplet electronic adiabatic potential energy curves of C2 molecule are given in this article. The corresponding electronic states are correlated with C atoms both in their 3P state. A new set of high level MRCI calculations coupled with a double many-body expansion analytical \textregistered{}tting based on the extended Hartree$\pm$Fock approximate correlation energy model have been used in this work. Using RKR data available in the literature, comparison is made between our results and RKR turning points concerning the four lowest singlet states X1Sg1, A1Pu, B1Dg and BH 1Sg1 of C2. The agreement is very satisfying. q 2000 Elsevier Science B.V. All rights reserved.},
Author = {{Boggio-Pasqua}, M. and Voronin, A.I. and Halvick, Ph. and Rayez, J.-C.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/S0166-1280(00)00442-5},
File = {/Users/loos/Zotero/storage/8BP7KA4E/Boggio-Pasqua et al. - 2000 - Analytical representations of high level ab initio.pdf},
Issn = {01661280},
Journal = {Journal of Molecular Structure: THEOCHEM},
Language = {en},
Month = oct,
Number = {1-3},
Pages = {159-167},
Title = {Analytical Representations of High Level Ab Initio Potential Energy Curves of the {{C}} 2 Molecule},
Title = {Toward a {{Mechanistic Understanding}} of the {{Photochromism}} of {{Dimethyldihydropyrenes}}},
Volume = {72},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1021/jo070452v}}
@article{Bomble_2004,
Author = {Bomble, Yannick J. and Sattelmeyer, Kurt W. and Stanton, John F. and Gauss, J\"urgen},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1780159},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = sep,
Number = {11},
Pages = {5236-5240},
Title = {On the Vertical Excitation Energy of Cyclopentadiene},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1780159}}
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Author = {Booth, George H. and Thom, Alex J. W. and Alavi, Ali},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3193710},
File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/2MNQC3DS/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.pdf:application/pdf;JChemPhys_131_054106.pdf:/home/scemama/Dropbox/Zotero/storage/AYB9I4U9/JChemPhys_131_054106.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/U56UGSZM/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.html:text/html},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = aug,
Number = {5},
Pages = {054106},
Shorttitle = {Fermion {Monte} {Carlo} without fixed nodes},
Title = {Fermion {Monte} {Carlo} without fixed nodes: {A} game of life, death, and annihilation in {Slater} determinant space},
Author = {Booth, George H. and Cleland, Deidre and Thom, Alex J. W. and Alavi, Ali},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3624383},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {8},
Pages = {084104},
Shorttitle = {Breaking the Carbon Dimer},
Title = {Breaking the Carbon Dimer: {{The}} Challenges of Multiple Bond Dissociation with Full Configuration Interaction Quantum {{Monte Carlo}} Methods},
Volume = {135},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3624383}}
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Author = {Boschen, Jeffery S. and Theis, Daniel and Ruedenberg, Klaus and Windus, Theresa L.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1007/s00214-013-1425-x},
Issn = {1432-881X, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Month = feb,
Number = {2},
Title = {Accurate Ab Initio Potential Energy Curves and Spectroscopic Properties of the Four Lowest Singlet States of {{C2}}},
Author = {Bouab{\c c}a, Thomas and Ben Amor, Nadia and Maynau, Daniel and Caffarel, Michel},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3086023},
File = {/Users/loos/Zotero/storage/3KDG45R5/Bouab{\c c}a et al. - 2009 - A study of the fixed-node error in quantum Monte C.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {11},
Pages = {114107},
Shorttitle = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions},
Title = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions: {{The}} Case of the Singlet N$\rightarrow\pi{_\ast}$ ({{CO}}) Transition of the Acrolein},
Volume = {130},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3086023}}
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Author = {D. Bressanini and D. M. Ceperley and P. Reynolds},
Booktitle = {Recent Advances in Quantum Monte Carlo Methods},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Editor = {W. A. {Lester Jr.} and S. M. Rothstein and S. Tanaka},
Publisher = {World Scientfic},
Title = {What do we know about wave function nodes?},
Volume = {2},
Year = {2001}}
@article{Bressanini_2005a,
Author = {D. Bressanini and P. J. Reynolds},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Phys. Rev. Lett.},
Pages = {110201},
Title = {Unexpected Symmetry in the Nodal Structure of the He Atom},
Volume = {95},
Year = {2005}}
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Author = {D. Bressanini and G. Morosi and S. Tarasco},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Phys.},
Pages = {204109},
Title = {An investigation of nodal structures and the construction of trial wave functions},
Volume = {123},
Year = {2005}}
@article{Bressanini_2008,
Author = {D. Bressanini and G. Morosi},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Phys.},
Pages = {054103},
Title = {On the nodal structure of single-particle approximation based atomic wave functions},
Volume = {129},
Year = {2008}}
@article{Bressanini_2012,
Author = {D. Bressanini},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Phys. Rev. B},
Pages = {115120},
Title = {Implications of the two nodal domains conjecture for ground state fermionic wave functions},
Volume = {86},
Year = {2012}}
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Author = {Bridgeman, Adam J. and Rothery, Joanne},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1039/a906523g},
Issn = {1364-5447},
Journal = {J. Chem. Soc. Dalton Trans.},
Number = {2},
Pages = {211--218},
Publisher = {Royal Society of Chemistry (RSC)},
Title = {Periodic trends in the diatomic monoxides and monosulfides of the 3d transition metals},
Author = {Buenker, Robert J. and Phillips, Robin A. and Krebs, Stefan and Liebermann, Heinz-Peter and Alekseyev, Aleksey B. and Funke, Peter},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1007/s00214-014-1468-7},
File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/9C9YFWDL/Buenker et al. - 2014 - The Wuppertal multireference configuration interac.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/8KCIVRJS/10.html:text/html},
Issn = {1432-881X, 1432-2234},
Journal = {Theor. Chem. Acc.},
Language = {en},
Month = apr,
Number = {4},
Pages = {1468},
Title = {The {Wuppertal} multireference configuration interaction ({MRD}-{CI}) program system},
Author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ct5004252},
Issn = {1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = {Dec},
Number = {12},
Pages = {5286--5296},
Publisher = {American Chemical Society (ACS)},
Title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree--Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2Molecule},
Author = {Zheng-Li Cai and David J. Tozer and Jeffrey R. Reimers},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1312826},
Journal = {J. Chem. Phys.},
Number = {17},
Pages = {7084--7096},
Title = {Time-Dependent Density-Functional Determination of Arbitrary Singlet and Triplet Excited-State Potential Energy Surfaces: Application to the Water Molecule},
Url = {https://doi.org/10.1063/1.1312826},
Volume = {113},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1312826}}
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Author = {Caricato, M. and Trucks, G. W. and Frisch, M. J. and Wiberg, K. B.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {J. Chem. Theory Comput.},
Pages = {370--383},
Title = {Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment},
Author = {Casida, Mark E. and Jamorski, Christine and Casida, Kim C. and Salahub, Dennis R.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.475855},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = mar,
Number = {11},
Pages = {4439-4449},
Shorttitle = {Molecular Excitation Energies to High-Lying Bound States from Time-Dependent Density-Functional Response Theory},
Title = {Molecular Excitation Energies to High-Lying Bound States from Time-Dependent Density-Functional Response Theory: {{Characterization}} and Correction of the Time-Dependent Local Density Approximation Ionization Threshold},
Volume = {108},
Year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1063/1.475855}}
@article{Casida_2000,
Author = {Casida, Mark E. and Salahub, Dennis R.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1319649},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {20},
Pages = {8918-8935},
Shorttitle = {Asymptotic Correction Approach to Improving Approximate Exchange\textendash{}Correlation Potentials},
Title = {Asymptotic Correction Approach to Improving Approximate Exchange\textendash{}Correlation Potentials: {{Time}}-Dependent Density-Functional Theory Calculations of Molecular Excitation Spectra},
Volume = {113},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1319649}}
@article{Casula_2006,
Author = {Casula, Michele},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/physrevb.74.161102},
Issn = {1550-235X},
Journal = {Phys. Rev. B},
Month = {Oct},
Number = {16},
Publisher = {American Physical Society (APS)},
Title = {Beyond the locality approximation in the standard diffusion Monte Carlo method},
Author = {Casula, Michele and Moroni, Saverio and Sorella, Sandro and Filippi, Claudia},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3380831},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Apr},
Number = {15},
Pages = {154113},
Publisher = {AIP Publishing},
Title = {Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited},
Author = {Daday, Csaba and Smart, Simon and Booth, George H. and Alavi, Ali and Filippi, Claudia},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ct300486d},
File = {/Users/loos/Zotero/storage/APCJKTM8/Daday et al. - 2012 - Full Configuration Interaction Excitations of Ethe.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory. Comput.},
Language = {en},
Month = nov,
Number = {11},
Pages = {4441-4451},
Shorttitle = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}},
Title = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}: {{Resolution}} of an {{Ancient Question}}},
Volume = {8},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1021/ct300486d}}
@article{Dallos_2004,
Author = {Dallos, Michal and Lischka, Hans},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1007/s00214-003-0557-9},
Issn = {1432-881X, 1432-2234},
Journal = {Theor. Chem. Acc.},
Month = apr,
Number = {1},
Pages = {16-26},
Title = {A Systematic Theoretical Investigation of the Lowest Valence- and {{Rydberg}}-Excited Singlet States of Trans-Butadiene. {{The}} Character of the 1 1 {{B}} u ({{V}}) State Revisited},
Author = {M. Dash and S. Moroni and A. Scemama and C. Filippi},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {arXiv:1804.09610},
Title = {Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo},
Year = {2018}}
@article{Delgado_2010,
Author = {Delgado, Juan Luis and Bouit, Pierre-Antoine and Filippone, Salvatore and Herranz, Ma\'Angeles and Mart\'in, Nazario},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1039/c003088k},
Issn = {1359-7345, 1364-548X},
Journal = {Chem. Comm.},
Language = {en},
Number = {27},
Pages = {4853},
Shorttitle = {Organic Photovoltaics},
Title = {Organic Photovoltaics: A Chemical Approach},
Volume = {46},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1039/c003088k}}
@article{Deur_2017,
Author = {Deur, Killian and Mazouin, Laurent and Fromager, Emmanuel},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-12-11 14:05:37 +0100},
Doi = {10.1103/PhysRevB.95.035120},
File = {/Users/loos/Zotero/storage/966B9AIB/Deur et al. - 2017 - Exact ensemble density functional theory for excit.pdf},
Issn = {2469-9950, 2469-9969},
Journal = {Phys. Rev. B},
Language = {en},
Month = jan,
Number = {3},
Pages = {035120},
Shorttitle = {Exact Ensemble Density Functional Theory for Excited States in a Model System},
Title = {Exact Ensemble Density Functional Theory for Excited States in a Model System: {{Investigating}} the Weight Dependence of the Correlation Energy},
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},
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},
Author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Godunov, Igor A.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/qua.10683},
Issn = {1097-461X},
Journal = {Int. J. Quantum Chem.},
Number = {3},
Pages = {193--201},
Title = {Structure of the Nitrosomethane Molecule (CH$_3$NO) in the Ground Electronic State: Testing of Ab Initio Methods for the Description of Potential Energy Surface},
Author = {Dreuw, Andreas and Weisman, Jennifer L. and {Head-Gordon}, Martin},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.1590951},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {6},
Pages = {2943-2946},
Title = {Long-Range Charge-Transfer Excited States in Time-Dependent Density Functional Theory Require Non-Local Exchange},
Volume = {119},
Year = {2003},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1590951}}
@article{Dreuw_2004,
Author = {Dreuw, Andreas and Head-Gordon, Martin},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ja039556n},
File = {/Users/loos/Zotero/storage/TSG4VHAB/Dreuw and Head-Gordon - 2004 - Failure of Time-Dependent Density Functional Theor.pdf},
Issn = {0002-7863, 1520-5126},
Journal = {J. Am. Chem. Soc.},
Language = {en},
Month = mar,
Number = {12},
Pages = {4007-4016},
Shorttitle = {Failure of {{Time}}-{{Dependent Density Functional Theory}} for {{Long}}-{{Range Charge}}-{{Transfer Excited States}}},
Title = {Failure of {{Time}}-{{Dependent Density Functional Theory}} for {{Long}}-{{Range Charge}}-{{Transfer Excited States}}: {{The Zincbacteriochlorin}}-{{Bacteriochlorin}} and {{Bacteriochlorophyll}}-{{Spheroidene Complexes}}},
Volume = {126},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1021/ja039556n}}
@article{Dreuw_2015,
Author = {Dreuw, Andreas and Wormit, Michael},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1002/wcms.1206},
Issn = {1759-0884},
Journal = {WIREs Comput. Mol. Sci.},
Number = {1},
Pages = {82--95},
Publisher = {Wiley Periodicals, Inc.},
Title = {The Algebraic Diagrammatic Construction Scheme for the Polarization Propagator for the Calculation of Excited States},
Author = {Dubeck{\'y}, M. and Derian, R. and Mitas, L. and {\v S}tich, I.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3506028},
File = {/Users/loos/Zotero/storage/CRWWWYSF/Dubeck{\'y} et al. - 2010 - Ground and excited electronic states of azobenzene.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {24},
Pages = {244301},
Shorttitle = {Ground and Excited Electronic States of Azobenzene},
Title = {Ground and Excited Electronic States of Azobenzene: {{A}} Quantum {{Monte Carlo}} Study},
Volume = {133},
Year = {2010},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3506028}}
@article{Dupuy_2015,
Author = {Dupuy, Nicolas and Bouaouli, Samira and Mauri, Francesco and Sorella, Sandro and Casula, Michele},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4922048},
File = {/Users/loos/Zotero/storage/EQRHVUV2/Dupuy et al. - 2015 - Vertical and adiabatic excitations in anthracene f.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jun,
Number = {21},
Pages = {214109},
Shorttitle = {Vertical and Adiabatic Excitations in Anthracene from Quantum {{Monte Carlo}}},
Title = {Vertical and Adiabatic Excitations in Anthracene from Quantum {{Monte Carlo}}: {{Constrained}} Energy Minimization for Structural and Electronic Excited-State Properties in the {{JAGP}} Ansatz},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4922048}}
@article{Durig_1984,
Author = {Durig, J.R. and Whang, C.M. and Attia, G.M. and Li, Y.S.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/0022-2852(84)90182-6},
Issn = {00222852},
Journal = {J. Mol. Spectrosc.},
Language = {en},
Month = dec,
Number = {2},
Pages = {240-248},
Title = {Microwave Spectra, Structure, and Barrier to Internal Rotation of {{CH3SnH2D}}, {{CH3SnHD2}} and {{CH3SnD3}}},
Author = {Ehara, Masahiro and Oyagi, Fumito and Abe, Yoko and Fukuda, Ryoichi and Nakatsuji, Hiroshi},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.3617233},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jul,
Number = {4},
Pages = {044316},
Title = {Excited-State Geometries and Vibrational Frequencies Studied Using the Analytical Energy Gradients of the Direct Symmetry-Adapted Cluster\textendash{}Configuration Interaction Method. {{I}}. {{HAX}}-Type Molecules},
Volume = {135},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3617233}}
@article{Elliott_2011,
Author = {Elliott, Peter and Goldson, Sharma and Canahui, Chris and Maitra, Neepa T.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.chemphys.2011.03.020},
File = {/Users/loos/Zotero/storage/U6T3LQ8L/Elliott et al. - 2011 - Perspectives on double-excitations in TDDFT.pdf},
Issn = {03010104},
Journal = {Chem. Phys.},
Language = {en},
Month = nov,
Number = {1},
Pages = {110-119},
Title = {Perspectives on Double-Excitations in {{TDDFT}}},
Title = {Variational Quantum {{Monte Carlo}} Nonlocal Pseudopotential Approach to Solids: {{Formulation}} and Application to Diamond, Graphite, and Silicon},
Author = {Filatov, Michael and {Huix-Rotllant}, Miquel and Burghardt, Irene},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4919773},
File = {/Users/loos/Zotero/storage/PC4HY8T5/Filatov et al. - 2015 - Ensemble density functional theory method correctl.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {184104},
Title = {Ensemble Density Functional Theory Method Correctly Describes Bond Dissociation, Excited State Electron Transfer, and Double Excitations},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4919773}}
@inbook{Filatov_2015b,
Abstract = {Ensemble density functional theory (DFT) is a novel time-independent formalism for obtaining excitation energies of many-body fermionic systems. A considerable advantage of ensemble DFT over the more common Kohn\textendash{}Sham (KS) DFT and time-dependent DFT formalisms is that it enables one to account for strong non-dynamic electron correlation in the ground and excited states of molecular systems in a transparent and accurate fashion. Despite its positive aspects, ensemble DFT has not so far found its way into the repertoire of methods of modern computational chemistry, probably because of the perceived lack of practically affordable implementations of the theory. The spin-restricted ensemble-referenced KS (REKS) method is perhaps the first computationally feasible implementation of the ideas behind ensemble DFT which enables one to describe accurately electronic transitions in a wide class of molecular systems, including strongly correlated molecules (biradicals, molecules undergoing bond breaking/formation), extended $\pi$-conjugated systems, donor\textendash{}acceptor charge transfer adducts, etc.},
Address = {Cham},
Author = {Filatov, Michael},
Booktitle = {Density-{{Functional Methods}} for {{Excited States}}},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1007/128_2015_630},
Editor = {Ferr\'e, Nicolas and Filatov, Michael and {Huix-Rotllant}, Miquel},
File = {/Users/loos/Zotero/storage/IL7CHRFF/Filatov - 2015 - Ensemble DFT Approach to Excited States of Strongl.pdf},
Isbn = {978-3-319-22080-2 978-3-319-22081-9},
Pages = {97-124},
Publisher = {{Springer International Publishing}},
Title = {Ensemble {{DFT Approach}} to {{Excited States}} of {{Strongly Correlated Molecular Systems}}},
Title = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method: Basic Principles and Application to Strongly Correlated Ground and Excited States of Molecules},
Volume = {5},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1209}}
@article{Filippi_2016,
Author = {Guareschi, Riccardo and Zulfikri, Habiburrahman and Daday, Csaba and Floris, Franca Maria and Amovilli, Claudio and Mennucci, Benedetta and Filippi, Claudia},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/acs.jctc.6b00044},
Journal = {J. Chem. Theory Comput.},
Note = {PMID: 26959751},
Number = {4},
Pages = {1674-1683},
Title = {Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States},
Author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4905528},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jan},
Number = {4},
Pages = {044115},
Publisher = {AIP Publishing},
Title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions},
Author = {Giner, Emmanuel and Angeli, Celestino and Garniron, Yann and Scemama, Anthony and Malrieu, Jean-Paul},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1063/1.4984616},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Jun},
Number = {22},
Pages = {224108},
Publisher = {AIP Publishing},
Title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves},
File = {/Users/loos/Zotero/storage/IGEZZ6JP/Gould and Dobson - 2013 - The flexible nature of exchange, correlation, and .pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jan,
Number = {1},
Pages = {014103},
Shorttitle = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics},
Title = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics: {{Resolving}} ``Delocalization'' Errors in a ``Correlation Free'' Density Functional},
Volume = {138},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4773284}}
@article{Gould_2014,
Author = {Gould, Tim and Toulouse, Julien},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-12-11 14:05:52 +0100},
Doi = {10.1103/PhysRevA.90.050502},
File = {/Users/loos/Zotero/storage/QIMXFUQN/Gould and Toulouse - 2014 - Kohn-Sham potentials in exact density-functional t.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = nov,
Number = {5},
Pages = {050502},
Title = {Kohn-{{Sham}} Potentials in Exact Density-Functional Theory at Noninteger Electron Numbers},
Author = {Gould, Tim and Kronik, Leeor and Pittalis, Stefano},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2019-09-05 12:09:11 +0200},
Doi = {10.1063/1.5022832},
File = {/Users/loos/Zotero/storage/C5DEDGG2/Gould et al. - 2018 - Charge transfer excitations from exact and approxi.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {17},
Pages = {174101},
Title = {Charge Transfer Excitations from Exact and Approximate Ensemble {{Kohn}}-{{Sham}} Theory},
Volume = {148},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5022832}}
@article{Gozem_2012,
Abstract = {The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.},
Author = {Gozem, Samer and Huntress, Mark and Schapiro, Igor and Lindh, Roland and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ct3003139},
File = {/Users/loos/Zotero/storage/BBENY2RV/Gozem et al. - 2012 - Dynamic Electron Correlation Effects on the Ground.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = nov,
Number = {11},
Pages = {4069-4080},
Title = {Dynamic {{Electron Correlation Effects}} on the {{Ground State Potential Energy Surface}} of a {{Retinal Chromophore Model}}},
Volume = {8},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1021/ct3003139}}
@article{Gozem_2013,
Abstract = {This work investigates the performance of equation-ofmotion coupled-cluster (EOM-CC) methods for describing the changes in the potential energy surfaces of the penta-2,4-dieniminium cation, a reduced model of the retinal chromophore of visual pigments, due to dynamical electron correlation effects. The groundstate wave function of this model includes charge-transfer and diradical configurations whose weights vary along different displacements and are rapidly changing at the conical intersection between the ground and the first excited states, making the shape of the potential energy surface sensitive to a balanced description of nondynamical and dynamical correlation. Recently, variational (MRCISD) and perturbative (MRPT2) approaches for including dynamical correlation in CASSCF-based calculations were tested along three representative ground state paths. Here, we use the same three paths to compare the performance of single-reference EOM-CC methods against MRCISD and MRCISD+Q. We find that the spin-flip variant of EOM-CCSD with perturbative inclusion of triple excitations (dT or fT) produces potential energy profiles of the two lowest electronic states in quantitative agreement with MRCISD+Q (our highest-quality reference method). The nonparallelity errors and differences in vertical energy differences of the two surfaces along these scans are less than 1.4 kcal/mol (EOM-SF-CCSD(dT) versus MRCISD+Q). For comparison, the largest error of MRCISD versus MRCISD+Q is 1.7 kcal/mol. Our results show that the EOM-CC methods provide an alternative to multireference approaches and may be used to study photochemical systems like the one used in this work.},
Author = {Gozem, Samer and Krylov, Anna I. and Olivucci, Massimo},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ct300759z},
File = {/Users/loos/Zotero/storage/DG2HDM7R/Gozem et al. - 2013 - Conical Intersection and Potential Energy Surface .pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = jan,
Number = {1},
Pages = {284-292},
Shorttitle = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}},
Title = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}: {{Comparison}} of {{EOM}}-{{CC}} and {{Multireference Methods}}},
Volume = {9},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1021/ct300759z}}
@article{Gozem_2013a,
Author = {Gozem, Samer and Melaccio, Federico and Lindh, Roland and Krylov, Anna I. and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ct400460h},
File = {/Users/loos/Zotero/storage/PNMIDT7G/Gozem et al. - 2013 - Mapping the Excited State Potential Energy Surface.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = oct,
Number = {10},
Pages = {4495-4506},
Title = {Mapping the {{Excited State Potential Energy Surface}} of a {{Retinal Chromophore Model}} with {{Multireference}} and {{Equation}}-of-{{Motion Coupled}}-{{Cluster Methods}}},
Volume = {9},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1021/ct400460h}}
@article{Gozem_2014,
Abstract = {We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop lying on the branching plane associated with a conical intersection (CI) of a reduced retinal model, the penta-2,4-dieniminium cation (PSB3). Whereas the performance of the equation-of-motion coupled-cluster, density functional theory, and multireference methods had been tested along the excited- and ground-state paths of PSB3 in our earlier work, the ability of these methods to correctly describe the potential energy surface shape along a CI branching plane has not yet been investigated. This is the focus of the present contribution. We find, in agreement with earlier studies by others, that standard time-dependent DFT (TDDFT) does not yield the correct two-dimensional (i.e., conical) crossing along the branching plane but rather a one-dimensional (i.e., linear) crossing along the same plane. The same type of behavior is found for SS-CASPT2(IPEA=0), SS-CASPT2(IPEA=0.25), spin-projected SF-TDDFT, EOM-SF-CCSD, and, finally, for the reference MRCISD+Q method. In contrast, we found that MRCISD, CASSCF, MS-CASPT2(IPEA=0), MS-CASPT2(IPEA=0.25), XMCQDPT2, QD-NEVPT2, non-spin-projected SF-TDDFT, and SI-SA-REKS yield the expected conical crossing. To assess the effect of the different crossing topologies (i.e., linear or conical) on the PSB3 photoisomerization efficiency, we discuss the results of 100 semiclassical trajectories computed by CASSCF and SS-CASPT2(IPEA=0.25) for a PSB3 derivative. We show that for the same initial conditions, the two methods yield similar dynamics leading to isomerization quantum yields that differ by only a few percent.},
Author = {Gozem, Samer and Melaccio, Federico and Valentini, Alessio and Filatov, Michael and {Huix-Rotllant}, Miquel and Ferr\'e, Nicolas and Frutos, Luis Manuel and Angeli, Celestino and Krylov, Anna I. and Granovsky, Alexander A. and Lindh, Roland and Olivucci, Massimo},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ct500154k},
File = {/Users/loos/Zotero/storage/VABYG9ND/Gozem et al. - 2014 - Shape of Multireference, Equation-of-Motion Couple.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = aug,
Number = {8},
Pages = {3074-3084},
Title = {Shape of {{Multireference}}, {{Equation}}-of-{{Motion Coupled}}-{{Cluster}}, and {{Density Functional Theory Potential Energy Surfaces}} at a {{Conical Intersection}}},
Volume = {10},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1021/ct500154k}}
@article{Grimme_2004,
Author = {Grimme, S. and Izgorodina, E. I.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Journal = {Chem. Phys.},
Pages = {223--230},
Title = {Calculation of 0--0 Excitation Energies of Organic Molecules by CIS(D) Quantum Chemical Methods},
Volume = 305,
Year = {2004}}
@article{Gross_1988a,
Author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1103/PhysRevA.37.2805},
File = {/Users/loos/Zotero/storage/24I8IUKS/Gross et al. - 1988 - Rayleigh-Ritz variational principle for ensembles .pdf},
Issn = {0556-2791},
Journal = {Phys. Rev. A},
Language = {en},
Month = apr,
Number = {8},
Pages = {2805-2808},
Title = {Rayleigh-{{Ritz}} Variational Principle for Ensembles of Fractionally Occupied States},
Author = {Guareschi, Riccardo and Filippi, Claudia},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ct400876y},
File = {/Users/loos/Zotero/storage/HJKGZLDW/Guareschi and Filippi - 2013 - Ground- and Excited-State Geometry Optimization of.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = dec,
Number = {12},
Pages = {5513-5525},
Title = {Ground- and {{Excited}}-{{State Geometry Optimization}} of {{Small Organic Molecules}} with {{Quantum Monte Carlo}}},
Volume = {9},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1021/ct400876y}}
@article{Guareschi_2014,
Author = {Guareschi, Riccardo and Floris, Franca Maria and Amovilli, Claudio and Filippi, Claudia},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/ct500723s},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = dec,
Number = {12},
Pages = {5528-5537},
Shorttitle = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}},
Title = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}: {{A Quantum Monte Carlo}} and {{Density Functional Study}}},
Volume = {10},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1021/ct500723s}}
@article{Guareschi_2016a,
Author = {Guareschi, Riccardo and Zulfikri, Habiburrahman and Daday, Csaba and Floris, Franca Maria and Amovilli, Claudio and Mennucci, Benedetta and Filippi, Claudia},
Date-Added = {2018-10-24 22:38:52 +0200},
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Title = {{{MRCI}} Study on Spectroscopic and Molecular Properties of {{B}} {\textsuperscript{1}} {{$\Delta$}} {\textsubscript{g}} , , {{C}} {\textsuperscript{1}} {{$\Pi$}} {\textsubscript{g}} , , and 1 {\textsuperscript{1}} {{$\Delta$}} {\textsubscript{u}} Electronic States of the {{C}} {\textsubscript{2}} Radical},
Title = {Doubly {{Excited Character}} or {{Static Correlation}} of the {{Reference State}} in the {{Controversial}} 2 {\textsuperscript{1}} {{A}} {\textsubscript{g}} {{State}} of {\emph{Trans}} -{{Butadiene}}?},
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Shorttitle = {Two Electrons from One Photon},
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Author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.},
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Author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.},
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Bdsk-Url-1 = {https://doi.org/10.1063/1.1497678}}
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Address = {New York},
Author = {A. Szabo and N. S. Ostlund},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Keywords = {qmech},
Publisher = {McGraw-Hill},
Title = {Modern quantum chemistry},
Year = {1989}}
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Author = {Szalay, P. G. and Cs\'asz\'ar, A. G. and Fogarasi, G. and Karpfen, A. and Lischka, H.},
Date-Added = {2018-10-24 22:38:52 +0200},
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Doi = {10.1063/1.459189},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = jul,
Number = {2},
Pages = {1246-1256},
Title = {An {\emph{a}} {\emph{b}} {\emph{i}} {\emph{n}} {\emph{i}} {\emph{t}} {\emph{i}} {\emph{o}} Study of the Structure and Vibrational Spectra of Allyl and 1,4-pentadienyl Radicals},
Author = {Tapavicza, Enrico and Tavernelli, Ivano and Rothlisberger, Ursula and Filippi, Claudia and Casida, Mark E.},
Date-Added = {2018-10-24 22:38:52 +0200},
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Doi = {10.1063/1.2978380},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
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Month = sep,
Number = {12},
Pages = {124108},
Title = {Mixed Time-Dependent Density-Functional Theory/Classical Trajectory Surface Hopping Study of Oxirane Photochemistry},
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Doi = {10.1063/1.1688752},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {8425-8433},
Title = {A Long-Range-Corrected Time-Dependent Density Functional Theory},
Volume = {120},
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Abstract = {In this paper it is shown that the density can be used as the basic variable for calculating the properties of excited states. The correspondence is not between an eigenstate and its density, as is the case with the ground state, but between the subspace spanned by the number of lowest-energy eigenstates and the sum of their densities. An extension of the Hohenberg-Kohn-Sham theory for excited states has also been developed. The equations derived are similar in form to those for the ground-state density but the interpretation is different. The lowest-order approximation of the present theory coincides with Slater's `transition-state' theory.},
Author = {Theophilou, A K},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1088/0022-3719/12/24/013},
File = {/Users/loos/Zotero/storage/BKC3FYW9/Theophilou - 1979 - The energy density functional formalism for excite.pdf},
Issn = {0022-3719},
Journal = {J. Phys. C},
Language = {en},
Month = dec,
Number = {24},
Pages = {5419-5430},
Title = {The Energy Density Functional Formalism for Excited States},
Title = {Full Optimization of {{Jastrow}}\textendash{{Slater}} Wave Functions with Application to the First-Row Atoms and Homonuclear Diatomic Molecules},
Volume = {128},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2908237}}
@article{Tozer_1998,
Author = {Tozer, David J. and Handy, Nicholas C.},
Date-Added = {2018-10-24 22:38:52 +0200},
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Issn = {0021-9606, 1089-7690},
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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}}
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Author = {Tozer, David J. and Amos, Roger D. and Handy, Nicholas C. and Roos, Bjorn O. and {Serrano-Andres}, Luis},
Date-Added = {2018-10-24 22:38:52 +0200},
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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?},
Author = {Tuna, Deniz and Lefrancois, Daniel and Wola\'nski, \L{}ukasz and Gozem, Samer and Schapiro, Igor and Andruni\'ow, Tadeusz and Dreuw, Andreas and Olivucci, Massimo},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/acs.jctc.5b00022},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = dec,
Number = {12},
Pages = {5758-5781},
Title = {Assessment of {{Approximate Coupled}}-{{Cluster}} and {{Algebraic}}-{{Diagrammatic}}-{{Construction Methods}} for {{Ground}}- and {{Excited}}-{{State Reaction Paths}} and the {{Conical}}-{{Intersection Seam}} of a {{Retinal}}-{{Chromophore Model}}},
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},
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Pages = {6979-6988},
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Issn = {1089-5639, 1520-5215},
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Title = {Ab {{Initio}} and {{Density Functional Calculations}} of the {{Energies}} of the {{Singlet}} and {{Triplet Valence Excited States}} of {{Pyrazine}}},
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Year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1021/jp991403s}}
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Author = {Whitten, J. L. and Hackmeyer, Melvyn},
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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},
Author = {Wiberg, K. B. and Stratmann, R. E. and Frisch, M. J.},
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Author = {Wiberg, K. B. and de Oliveria, A. E. and Trucks, G.},
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Pages = {4192--4199},
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Date-Added = {2018-10-24 22:38:52 +0200},
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Number = {3},
Pages = {495-497},
Title = {A Theoretical Study of the Excited States of the Nitroxyl Radical ({{HNO}}) via the Equations of Motion Method},
Author = {Witek, Henryk A. and Nakano, Haruyuki and Hirao, Kimihiko},
Date-Added = {2018-10-24 22:38:52 +0200},
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Pages = {1390-1400},
Title = {Multireference Perturbation Theory with Optimized Partitioning. {{II}}. {{Applications}} to Molecular Systems},
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Author = {Woodcock, H. Lee and Schaefer, Henry F. and Schreiner, Peter R.},
Date-Added = {2018-10-24 22:38:52 +0200},
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Doi = {10.1021/jp0212895},
File = {/Users/loos/Zotero/storage/T47SGG9V/Woodcock et al. - 2002 - Problematic Energy Differences between Cumulenes a.pdf},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = dec,
Number = {49},
Pages = {11923-11931},
Shorttitle = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes},
Title = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes: {{Does This Point}} to a {{Systematic Improvement}} of {{Density Functional Theory}}?},
Volume = {106},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1021/jp0212895}}
@article{Wouters_2014,
Author = {Wouters, Sebastian and Poelmans, Ward and Ayers, Paul W. and Van Neck, Dimitri},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.cpc.2014.01.019},
Issn = {00104655},
Journal = {Computer Physics Communications},
Language = {en},
Month = jun,
Number = {6},
Pages = {1501-1514},
Shorttitle = {{{CheMPS2}}},
Title = {{{CheMPS2}}: {{A}} Free Open-Source Spin-Adapted Implementation of the Density Matrix Renormalization Group for Ab Initio Quantum Chemistry},
Author = {Xiao, Suo and Li, Xiaopeng and Sun, Weiwei and Guan, Baoqin and Wang, Yong},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1016/j.cej.2016.05.068},
Issn = {1385-8947},
Journal = {Chem. Eng. J.},
Month = {Dec},
Pages = {251--259},
Publisher = {Elsevier BV},
Title = {General and facile synthesis of metal sulfide nanostructures: In situ microwave synthesis and application as binder-free cathode for Li-ion batteries},
Abstract = {We present a new approach to calculating potential energy surfaces for photochemical reactions by combining self-consistent-field calculations for single-reference ground and excited states with symmetrycorrected spin-flip Tamm-Dancoff approximation calculations for multireference electronic states. The method is illustrated by an application with the M05-2X exchange-correlation functional to cis-trans isomerization of the penta-2,4-dieniminium cation, which is a model (with three conjugated double bonds) of the protonated Schiff base of retinal. We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states.},
Author = {Xu, Xuefei and Gozem, Samer and Olivucci, Massimo and Truhlar, Donald G.},
Date-Added = {2018-10-24 22:38:52 +0200},
Date-Modified = {2018-10-24 22:38:52 +0200},
Doi = {10.1021/jz301935x},
File = {/Users/loos/Zotero/storage/W3NS8BIA/Xu et al. - 2013 - Combined Self-Consistent-Field and Spin-Flip Tamm--.pdf},
Issn = {1948-7185},
Journal = {J. Phys. Chem. Lett.},
Language = {en},
Month = jan,
Number = {2},
Pages = {253-258},
Title = {Combined {{Self}}-{{Consistent}}-{{Field}} and {{Spin}}-{{Flip Tamm}}\textendash{{Dancoff Density Functional Approach}} to {{Potential Energy Surfaces}} for {{Photochemistry}}},
Volume = {4},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1021/jz301935x}}
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Author = {Yanai, Takeshi and Tew, David P and Handy, Nicholas C},
Date-Added = {2018-10-24 22:38:52 +0200},
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Doi = {10.1016/j.cplett.2004.06.011},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
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Number = {1-3},
Pages = {51-57},
Title = {A New Hybrid Exchange\textendash{}Correlation Functional Using the {{Coulomb}}-Attenuating Method ({{CAM}}-{{B3LYP}})},
Title = {Equation of {{Motion Theory}} for {{Excited States}} in {{Variational Monte Carlo}} and the {{Jastrow Antisymmetric Geminal Power}} in {{Hilbert Space}}},
Abstract = {In this paper it is shown that the density can be used as the basic variable for calculating the properties of excited states. The correspondence is not between an eigenstate and its density, as is the case with the ground state, but between the subspace spanned by the number of lowest-energy eigenstates and the sum of their densities. An extension of the Hohenberg-Kohn-Sham theory for excited states has also been developed. The equations derived are similar in form to those for the ground-state density but the interpretation is different. The lowest-order approximation of the present theory coincides with Slater's `transition-state' theory.},
Author = {Theophilou, A K},
Doi = {10.1088/0022-3719/12/24/013},
File = {/Users/loos/Zotero/storage/E5Y224GW/Theophilou - 1979 - The energy density functional formalism for excite.pdf},
Issn = {0022-3719},
Journal = {J. Phys. C Solid State Phys.},
Language = {en},
Month = dec,
Number = {24},
Pages = {5419-5430},
Title = {The Energy Density Functional Formalism for Excited States},
File = {/Users/loos/Zotero/storage/8IEEMICU/Valone - 1980 - A one‐to‐one mapping between one‐particle densitie.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = nov,
Number = {9},
Pages = {4653-4655},
Title = {A One-to-one Mapping between One-particle Densities and Some {\emph{n}} -particle Ensembles},
Volume = {73},
Year = {1980},
Bdsk-Url-1 = {https://doi.org/10.1063/1.440656}}
@incollection{Filatov_2015d,
Abstract = {Ensemble density functional theory (DFT) is a novel time-independent formalism for obtaining excitation energies of many-body fermionic systems. A considerable advantage of ensemble DFT over the more common Kohn\textendash{}Sham (KS) DFT and time-dependent DFT formalisms is that it enables one to account for strong non-dynamic electron correlation in the ground and excited states of molecular systems in a transparent and accurate fashion. Despite its positive aspects, ensemble DFT has not so far found its way into the repertoire of methods of modern computational chemistry, probably because of the perceived lack of practically affordable implementations of the theory. The spin-restricted ensemble-referenced KS (REKS) method is perhaps the first computationally feasible implementation of the ideas behind ensemble DFT which enables one to describe accurately electronic transitions in a wide class of molecular systems, including strongly correlated molecules (biradicals, molecules undergoing bond breaking/formation), extended $\pi$-conjugated systems, donor\textendash{}acceptor charge transfer adducts, etc.},
Address = {Cham},
Author = {Filatov, Michael},
Booktitle = {Density-{{Functional Methods}} for {{Excited States}}},
Doi = {10.1007/128_2015_630},
Editor = {Ferr\'e, Nicolas and Filatov, Michael and {Huix-Rotllant}, Miquel},
File = {/Users/loos/Zotero/storage/7MGLS9WA/Filatov - 2015 - Ensemble DFT Approach to Excited States of Strongl.pdf},
Isbn = {978-3-319-22080-2 978-3-319-22081-9},
Language = {en},
Pages = {97-124},
Publisher = {{Springer International Publishing}},
Title = {Ensemble {{DFT Approach}} to {{Excited States}} of {{Strongly Correlated Molecular Systems}}},
Title = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method: Basic Principles and Application to Strongly Correlated Ground and Excited States of Molecules},
Volume = {5},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1209}}
@article{Kazaryan_2008a,
Author = {Kazaryan, Andranik and Heuver, Jeroen and Filatov, Michael},
Doi = {10.1021/jp8033837},
File = {/Users/loos/Zotero/storage/QWBJKBS3/Kazaryan et al. - 2008 - Excitation Energies from Spin-Restricted Ensemble-.pdf},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Language = {en},
Month = dec,
Number = {50},
Pages = {12980-12988},
Shorttitle = {Excitation {{Energies}} from {{Spin}}-{{Restricted Ensemble}}-{{Referenced Kohn}}-{{Sham Method}}},
Title = {Excitation {{Energies}} from {{Spin}}-{{Restricted Ensemble}}-{{Referenced Kohn}}-{{Sham Method}}: {{A State}}-{{Average Approach}} {\textsuperscript{\textdagger}}},
Volume = {112},
Year = {2008},
Bdsk-Url-1 = {https://doi.org/10.1021/jp8033837}}
@article{Filatov_1999,
Abstract = {The energy and density of situations with strong non-dynamic correlation are formulated as weighted sums {\v Z}ensembles. of energies and densities of symmetry-adapted reference KS determinants. A computational scheme termed the spin-restricted ensemble-referenced Kohn\textendash{}Sham {\v Z}REKS. method is devised for these cases. An optimal set of orthonormal one-electron orbitals and their optimal occupation numbers are obtained from minimization of the ground state energy with respect to the density. The REKS method is applied to several model problems, rotation in C2 H 4, dissociation of H 2, and the singlet-triplet energy gaps in substituted trimethylene diradicals. q 1999 Elsevier Science B.V. All rights reserved.},
Author = {Filatov, Michael and Shaik, Sason},
Doi = {10.1016/S0009-2614(99)00336-X},
File = {/Users/loos/Zotero/storage/URSNLFXD/Filatov and Shaik - 1999 - A spin-restricted ensemble-referenced Kohn--Sham me.pdf},
Issn = {00092614},
Journal = {Chem. Phys. Lett.},
Language = {en},
Month = may,
Number = {5-6},
Pages = {429-437},
Title = {A Spin-Restricted Ensemble-Referenced {{Kohn}}\textendash{{Sham}} Method and Its Application to Diradicaloid Situations},
Abstract = {In this work the behavior of MP2 for fractional occupations is investigated. The consideration of fractional charge behavior gives a simple derivation of an expression for the chemical potential (or the derivative of energy with respect to the number of electrons) of MP2. A generalized optimized effective potential formalism (OEP) has been developed in which the OEP is a nonlocal potential, which can be applied to explicit functionals of the orbitals and eigenvalues and also facilitates the evaluation of the chemical potential. The MP2 derivative improves upon the corresponding Koopmans' theorem in Hartree-Fock theory for the ionization energy and also gives a good estimate of the electron affinity. In strongly correlated systems with degeneracies and fractional spins, MP2 diverges, and another corrected second-order perturbative method ameliorates this failure for the energy but still does not recapture the correct behavior for the energy derivatives that yield the gap. Overall we present a view of wave function based methods and their behavior for fractional charges and spins that offers insight into the application of these methods to challenging chemical problems.},
Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
Doi = {10.1021/ct8005419},
File = {/Users/loos/Zotero/storage/KE5WMCA8/Cohen et al. - 2009 - Second-Order Perturbation Theory with Fractional C.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = apr,
Number = {4},
Pages = {786-792},
Title = {Second-{{Order Perturbation Theory}} with {{Fractional Charges}} and {{Fractional Spins}}},
Volume = {5},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1021/ct8005419}}
@article{Mori-Sanchez_2012,
Author = {{Mori-S\'anchez}, Paula and Cohen, Aron J. and Yang, Weitao},
Doi = {10.1103/PhysRevA.85.042507},
File = {/Users/loos/Zotero/storage/E9F5G9CV/Mori-S{\'a}nchez et al. - 2012 - Failure of the random-phase-approximation correlat.pdf},
Issn = {1050-2947, 1094-1622},
Journal = {Phys. Rev. A},
Language = {en},
Month = apr,
Number = {4},
Title = {Failure of the Random-Phase-Approximation Correlation Energy},
Author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
Doi = {10.1063/1.2741248},
File = {/Users/loos/Zotero/storage/LV8BEL9G/Cohen et al. - 2007 - Development of exchange-correlation functionals wi.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {19},
Pages = {191109},
Title = {Development of Exchange-Correlation Functionals with Minimal Many-Electron Self-Interaction Error},
Volume = {126},
Year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2741248}}
@article{Franck_2014,
Author = {Franck, Odile and Fromager, Emmanuel},
Date-Modified = {2018-12-09 14:18:03 +0100},
Doi = {10.1080/00268976.2013.858191},
File = {/Users/loos/Zotero/storage/MH52WCNZ/Franck and Fromager - 2014 - Generalised adiabatic connection in ensemble densi.pdf},
Issn = {0026-8976, 1362-3028},
Journal = {Mol. Phys.},
Language = {en},
Month = jun,
Number = {12},
Pages = {1684-1701},
Shorttitle = {Generalised Adiabatic Connection in Ensemble Density-Functional Theory for Excited States},
Title = {Generalised Adiabatic Connection in Ensemble Density-Functional Theory for Excited States: Example of the {{H}} {\textsubscript{2}} Molecule},
Author = {{Pribram-Jones}, Aurora and Yang, Zeng-hui and Trail, John R. and Burke, Kieron and Needs, Richard J. and Ullrich, Carsten A.},
Doi = {10.1063/1.4872255},
File = {/Users/loos/Zotero/storage/D8SVJKXC/Pribram-Jones et al. - 2014 - Excitations and benchmark ensemble density functio.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = may,
Number = {18},
Pages = {18A541},
Title = {Excitations and Benchmark Ensemble Density Functional Theory for Two Electrons},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4872255}}
@article{Carrascal_2018,
Abstract = {The asymmetric Hubbard dimer is used to study the density-dependence of the exact frequencydependent kernel of linear-response time-dependent density functional theory. The exact form of the kernel is given, and the limitations of the adiabatic approximation utilizing the exact ground-state functional are shown. The oscillator strength sum rule is proven for lattice Hamiltonians, and relative oscillator strengths are defined appropriately. The method of Casida for extracting oscillator strengths from a frequencydependent kernel is demonstrated to yield the exact result with this kernel. An unambiguous way of labelling the nature of excitations is given. The fluctuation-dissipation theorem is proven for the groundstate exchange-correlation energy. The distinction between weak and strong correlation is shown to depend on the ratio of interaction to asymmetry. A simple interpolation between carefully defined weak-correlation and strong-correlation regimes yields a density-functional approximation for the kernel that gives accurate transition frequencies for both the single and double excitations, including charge-transfer excitations. Many exact results, limits, and expansions about those limits are given in the Appendices.},
Author = {Carrascal, Diego J. and Ferrer, Jaime and Maitra, Neepa and Burke, Kieron},
Doi = {10.1140/epjb/e2018-90114-9},
File = {/Users/loos/Zotero/storage/YFNPCZLK/Carrascal et al. - 2018 - Linear response time-dependent density functional .pdf},
Issn = {1434-6028, 1434-6036},
Journal = {Eur. Phys. J. B},
Language = {en},
Month = jul,
Number = {7},
Title = {Linear Response Time-Dependent Density Functional Theory of the {{Hubbard}} Dimer},
Abstract = {This review explains the relationship between density functional theory and strongly correlated models using the simplest possible example, the two-site Hubbard model. The relationship to traditional quantum chemistry is included. Even in this elementary example, where the exact ground-state energy and site occupations can be found analytically, there is much to be explained in terms of the underlying logic and aims of density functional theory. Although the usual solution is analytic, the density functional is given only implicitly. We overcome this difficulty using the Levy\textendash{}Lieb construction to create a parametrization of the exact function with negligible errors. The symmetric case is most commonly studied, but we find a rich variation in behavior by including asymmetry, as strong correlation physics vies with charge-transfer effects. We explore the behavior of the gap and the many-body Green's function, demonstrating the `failure' of the Kohn\textendash{}Sham (KS) method to reproduce the fundamental gap. We perform benchmark calculations of the occupation and components of the KS potentials, the correlation kinetic energies, and the adiabatic connection. We test several approximate functionals (restricted and unrestricted Hartree\textendash{}Fock and Bethe ansatz local density approximation) to show their successes and limitations. We also discuss and illustrate the concept of the derivative discontinuity. Useful appendices include analytic expressions for density functional energy components, several limits of the exact functional (weak- and strong-coupling, symmetric and asymmetric), various adiabatic connection results, proofs of exact conditions for this model, and the origin of the Hubbard model from a minimal basis model for stretched H2.},
Author = {Carrascal, D J and Ferrer, J and Smith, J C and Burke, K},
Doi = {10.1088/0953-8984/27/39/393001},
File = {/Users/loos/Zotero/storage/LRMWNYEQ/Carrascal et al. - 2015 - The Hubbard dimer a density functional case study.pdf},
Issn = {0953-8984, 1361-648X},
Journal = {J. Phys. Condens. Matter},
Language = {en},
Month = oct,
Number = {39},
Pages = {393001},
Shorttitle = {The {{Hubbard}} Dimer},
Title = {The {{Hubbard}} Dimer: A Density Functional Case Study of a Many-Body Problem},
Abstract = {This expression gives the difference between an excitation energy E1 - E0 and the corresponding Kohn\textendash{}Sham orbital energy difference $\epsilon$1 - $\epsilon$0 as a partial derivative of the exchange-correlation energy of an ensemble of states Exc,w[$\rho$]. Through Lieb maximisation, on input full-CI density functions, the exchange-correlation energy is evaluated accurately and the partial derivative is evaluated numerically using finite difference. The equality is studied numerically for different geometries of the H2 molecule and different ensemble weights. We explore the adiabatic connection for the ensemble exchange-correlation energy. The latter may prove useful when modelling the unknown weight dependence of the exchange-correlation energy.},
Address = {Athens, Greece},
Author = {Borgoo, Alex and Teale, Andy M. and Helgaker, Trygve},
Date-Modified = {2018-12-11 14:07:51 +0100},
Doi = {10.1063/1.4938857},
File = {/Users/loos/Zotero/storage/HRM8DPU6/Borgoo et al. - 2015 - Excitation energies from ensemble DFT.pdf},
Journal = {AIP Conf. Proc.},
Language = {en},
Pages = {090049},
Title = {Excitation Energies from Ensemble {{DFT}}},
Volume = {1702},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4938857}}
@article{Levy_2014,
Author = {Levy, Mel and Zahariev, Federico},
Doi = {10.1103/PhysRevLett.113.113002},
File = {/Users/loos/Zotero/storage/4C87D4GM/Levy and Zahariev - 2014 - Ground-State Energy as a Simple Sum of Orbital Ene.pdf},
Issn = {0031-9007, 1079-7114},
Journal = {Phys. Rev. Lett.},
Language = {en},
Month = sep,
Number = {11},
Shorttitle = {Ground-{{State Energy}} as a {{Simple Sum}} of {{Orbital Energies}} in {{Kohn}}-{{Sham Theory}}},
Title = {Ground-{{State Energy}} as a {{Simple Sum}} of {{Orbital Energies}} in {{Kohn}}-{{Sham Theory}}: {{A Shift}} in {{Perspective}} through a {{Shift}} in {{Potential}}},
Abstract = {Recently an optimized potential method (OPM) has been derived for ensembles of excited states. Here an alternative OPM is proposed. The ensemble Kohn\textendash{}Sham potential in the generalized version of the Krieger\textendash{}Li\textendash{}Iafrate approximation to the OPM method is obtained.},
Author = {Nagy, \'A.},
Date-Modified = {2018-12-11 14:00:17 +0100},
Doi = {10.1088/0953-4075/34/12/305},
File = {/Users/loos/Zotero/storage/N7CH5INL/Nagy - 2001 - An alternative optimized potential method for ense.pdf},
Issn = {0953-4075, 1361-6455},
Journal = {J. Phys. B At. Mol. Opt. Phys.},
Language = {en},
Month = jun,
Number = {12},
Pages = {2363-2370},
Title = {An Alternative Optimized Potential Method for Ensembles of Excited States},
Author = {Pittalis, S. and Kurth, S. and Gross, E. K. U.},
Doi = {10.1063/1.2338038},
File = {/Users/loos/Zotero/storage/GFM8R2WS/Pittalis et al. - 2006 - On the degeneracy of atomic states within exact-ex.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = aug,
Number = {8},
Pages = {084105},
Title = {On the Degeneracy of Atomic States within Exact-Exchange (Spin-) Density Functional Theory},
Volume = {125},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2338038}}
@article{Nagy_2005,
Author = {Nagy, \'A. and Liu, S. and Bartolloti, L.},
Date-Modified = {2018-12-11 13:59:45 +0100},
Doi = {10.1063/1.1871933},
File = {/Users/loos/Zotero/storage/J4ZHPWPL/Nagy et al. - 2005 - Generalized density functional theory for degenera.pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = apr,
Number = {13},
Pages = {134107},
Title = {Generalized Density Functional Theory for Degenerate States},
Volume = {122},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1871933}}
@article{Mori-Sanchez_2018,
Abstract = {A stochastic minimization method for a real-space wave function, $\Psi$(r1, r2...rn), constrained to a chosen density, $\rho$(r), is developed. It enables the explicit calculation of the Levy constrained search, F[$\rho$] = min$\Psi\rightarrow\rho$\langle$\Psi$|T\^ + V\^ ee|$\Psi$\rangle, which gives the exact functional of density functional theory. This general method is illustrated in the evaluation of F[$\rho$] for densities in one dimension with a soft-Coulomb interaction. Additionally, procedures are given to determine the first and second functional derivatives, $\delta$F/$\delta\rho$(r) and $\delta$2F/[$\delta\rho$(r)$\delta\rho$(r${'}$)]. For a chosen external potential, v(r), the functional and its derivatives are used in minimizations over densities to give the exact energy, Ev, without needing to solve the Schr\"odinger equation.},
Author = {{Mori-S\'anchez}, Paula and Cohen, Aron J.},
Doi = {10.1021/acs.jpclett.8b02332},
File = {/Users/loos/Zotero/storage/YCB2R94I/Mori-S{\'a}nchez and Cohen - 2018 - Exact Density Functional Obtained via the Levy Con.pdf},
Issn = {1948-7185},
Journal = {J. Phys. Chem. Lett.},
Language = {en},
Month = sep,
Number = {17},
Pages = {4910-4914},
Title = {Exact {{Density Functional Obtained}} via the {{Levy Constrained Search}}},
Abstract = {Exact pieces of information on the adiabatic connection integrand, W$\lambda$[$\rho$], which allows evaluation of the exchange-correlation energy of Kohn-Sham density functional theory, can be extracted from the leading terms in the strong coupling limit ($\lambda$ $\rightarrow$ $\infty$, where $\lambda$ is the strength of the electron-electron interaction). In this work, we first compare the theoretical prediction for the two leading terms in the strong coupling limit with data obtained via numerical implementation of the exact Levy functional in the simple case of two electrons confined in one dimension, confirming the asymptotic exactness of these two terms. We then carry out a first study on the incorporation of the Fermionic statistics at large coupling $\lambda$, both numerical and theoretical, confirming that spin effects enter at orders $\sim$e-$\surd\lambda$.},
Author = {Grossi, Juri and Kooi, Derk P. and Giesbertz, Klaas J. H. and Seidl, Michael and Cohen, Aron J. and {Mori-S\'anchez}, Paula and {Gori-Giorgi}, Paola},
Doi = {10.1021/acs.jctc.7b00998},
File = {/Users/loos/Zotero/storage/N7476DG2/Grossi et al. - 2017 - Fermionic Statistics in the Strongly Correlated Li.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = dec,
Number = {12},
Pages = {6089-6100},
Title = {Fermionic {{Statistics}} in the {{Strongly Correlated Limit}} of {{Density Functional Theory}}},
Abstract = {Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analyzing its peculiar features and comparing it with the response potential averaged over the coupling constant for small atoms and for the hydrogen molecule. We also use a simple one-dimensional model of a stretched heteronuclear molecule to derive exact properties of the response potential in the strong-coupling limit. The simplicity of the model allows us to unveil relevant features also of the exact Kohn-Sham potential and its different components, namely the appearance of a second peak in the correlation kinetic potential on the side of the most electronegative atom.},
Author = {Giarrusso, Sara and Vuckovic, Stefan and {Gori-Giorgi}, Paola},
Doi = {10.1021/acs.jctc.8b00386},
File = {/Users/loos/Zotero/storage/WIEX8B37/Giarrusso et al. - 2018 - Response Potential in the Strong-Interaction Limit.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = aug,
Number = {8},
Pages = {4151-4167},
Shorttitle = {Response {{Potential}} in the {{Strong}}-{{Interaction Limit}} of {{Density Functional Theory}}},
Title = {Response {{Potential}} in the {{Strong}}-{{Interaction Limit}} of {{Density Functional Theory}}: {{Analysis}} and {{Comparison}} with the {{Coupling}}-{{Constant Average}}},
Abstract = {Approximate exchange-correlation functionals built by modeling in a nonlinear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameter-free and satisfying different exact properties, but they also have a fundamental flaw: they violate the size-consistency condition, crucial to evaluate interaction energies of molecular systems. We show that size consistency in the AC-based functionals can be restored in a very simple way at no extra computational cost. Results on a large set of benchmark molecular interaction energies show that functionals based on the interaction strength interpolation approximations are significantly more accurate than second-order perturbation theory.},
Author = {Vuckovic, Stefan and {Gori-Giorgi}, Paola and Della Sala, Fabio and Fabiano, Eduardo},
Doi = {10.1021/acs.jpclett.8b01054},
File = {/Users/loos/Zotero/storage/7FQTH2WL/Vuckovic et al. - 2018 - Restoring Size Consistency of Approximate Function.pdf},
Issn = {1948-7185},
Journal = {J. Phys. Chem. Lett.},
Language = {en},
Month = jun,
Number = {11},
Pages = {3137-3142},
Title = {Restoring {{Size Consistency}} of {{Approximate Functionals Constructed}} from the {{Adiabatic Connection}}},
Abstract = {From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is fully nonlocal. This functional is self-interaction free and yields energy densities within the definition of the electrostatic potential of the exchange-correlation hole that are locally accurate and have the correct asymptotic behavior. The model is able to capture strong correlation effects that arise from chemical bond dissociation, without relying on error cancellation. These features, which are usually missed by standard density functional theory (DFT) functionals, are captured by the highly nonlocal structure, which goes beyond the ``Jacob's ladder'' framework for functional construction, by using integrals of the density as the key ingredient. Possible routes for obtaining the full exchange-correlation functional by recovering the missing kinetic component of the correlation energy are also implemented and discussed.},
Author = {Vuckovic, Stefan and {Gori-Giorgi}, Paola},
Doi = {10.1021/acs.jpclett.7b01113},
File = {/Users/loos/Zotero/storage/YJUN4JS9/Vuckovic and Gori-Giorgi - 2017 - Simple Fully Nonlocal Density Functionals for Elec.pdf},
Issn = {1948-7185},
Journal = {J. Phys. Chem. Lett.},
Language = {en},
Month = jul,
Number = {13},
Pages = {2799-2805},
Title = {Simple {{Fully Nonlocal Density Functionals}} for {{Electronic Repulsion Energy}}},
Author = {Vuckovic, Stefan and Levy, Mel and {Gori-Giorgi}, Paola},
Doi = {10.1063/1.4997311},
File = {/Users/loos/Zotero/storage/4VRT9538/Vuckovic et al. - 2017 - Augmented potential, energy densities, and virial .pdf},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Language = {en},
Month = dec,
Number = {21},
Pages = {214107},
Title = {Augmented Potential, Energy Densities, and Virial Relations in the Weak- and Strong-Interaction Limits of {{DFT}}},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4997311}}
@article{Vuckovic_2016,
Abstract = {The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models are more amenable to the construction of size-consistent approximations than their global counterparts. In this work we use accurate input local ingredients to assess the accuracy of a range of local interpolation models against accurate exchange-correlation energy densities. The importance of the strictly correlated electrons (SCE) functional describing the strong coupling limit is emphasized, enabling the corresponding interpolated functionals to treat strong correlation effects. In addition to exploring the performance of such models numerically for the helium and beryllium isoelectronic series and the dissociation of the hydrogen molecule, an approximate analytic model is presented for the initial slope of the local adiabatic connection. Comparisons are made with approaches based on global models, and prospects for future approximations based on the local adiabatic connection are discussed.},
Author = {Vuckovic, Stefan and Irons, Tom J. P. and Savin, Andreas and Teale, Andrew M. and {Gori-Giorgi}, Paola},
Doi = {10.1021/acs.jctc.6b00177},
File = {/Users/loos/Zotero/storage/AB9FFH6Y/Vuckovic et al. - 2016 - Exchange--Correlation Functionals via Local Interpo.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory Comput.},
Language = {en},
Month = jun,
Number = {6},
Pages = {2598-2610},
Title = {Exchange\textendash{{Correlation Functionals}} via {{Local Interpolation}} along the {{Adiabatic Connection}}},
Abstract = {The response part of the exchange-correlation potential of Kohn\textendash{}Sham density functional theory plays a very important role, for example for the calculation of accurate band gaps and excitation energies. Here we analyze this part of the potential in the limit of infinite interaction in density functional theory, showing that in the one-dimensional case it satisfies a very simple sum rule.},
Author = {Giarrusso, Sara and {Gori-Giorgi}, Paola and Giesbertz, Klaas J. H.},
Doi = {10.1140/epjb/e2018-90301-8},
File = {/Users/loos/Zotero/storage/6FTETEYK/Giarrusso et al. - 2018 - Sum-rules of the response potential in the strongl.pdf},
Issn = {1434-6028, 1434-6036},
Journal = {Eur. Phys. J. B},
Language = {en},
Month = aug,
Number = {8},
Title = {Sum-Rules of the Response Potential in the Strongly-Interacting Limit of {{DFT}}},
Abstract = {The spectral potential is the dynamical generalization of the Kohn\textendash{}Sham potential. It targets, in principle exactly, the spectral function in addition to the electronic density. Here we examine the spectral potential in one of the simplest solvable models exhibiting a non-trivial interplay between electron-electron interaction and inhomogeneity, namely the asymmetric Hubbard dimer. We discuss a general strategy to introduce approximations, which consists in calculating the spectral potential in the homogeneous limit (here represented by the symmetric Hubbard dimer) and importing it in the real inhomogeneous system through a suitable ``connector''. The comparison of different levels of approximation to the spectral potential with the exact solution of the asymmetric Hubbard dimer gives insights about the advantages and the difficulties of this connector strategy for applications in real materials.},
Author = {Vanzini, Marco and Reining, Lucia and Gatti, Matteo},
Doi = {10.1140/epjb/e2018-90277-3},
File = {/Users/loos/Zotero/storage/98HZJ25E/Vanzini et al. - 2018 - Spectroscopy of the Hubbard dimer the spectral po.pdf},
Issn = {1434-6028, 1434-6036},
Journal = {Eur. Phys. J. B},
Language = {en},
Month = aug,
Number = {8},
Shorttitle = {Spectroscopy of the {{Hubbard}} Dimer},
Title = {Spectroscopy of the {{Hubbard}} Dimer: The Spectral Potential},
