753 lines
43 KiB
BibTeX
753 lines
43 KiB
BibTeX
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@article{Veril_2021,
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author = {Micka{\"e}l V{\'e}ril and Anthony Scemama and Michel Caffarel and Filippo Lipparini and Martial Boggio-Pasqua and Denis Jacquemin and Pierre-Fran{\c c}ois Loos},
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date-added = {2022-03-07 20:24:41 +0100},
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doi = {10.1002/wcms.1517},
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pages = {e1517},
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title = {{{QUESTDB}}: a database of highly-accurate excitation energies for the electronic structure community},
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year = {2021},
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bdsk-url-1 = {https://doi.org/10.1002/wcms.1517}}
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@article{Loos_2020,
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author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Boggio-Pasqua, Martial and Jacquemin, Denis},
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bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.0c00227}}
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@article{Shepherd_2016,
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title = {Seniority Zero Pair Coupled Cluster Doubles Theory},
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bdsk-url-1 = {https://doi.org/10.1063/1.4880819}}
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@article{Henderson_2015,
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author = {Henderson, Thomas M. and Bulik, Ireneusz W. and Scuseria, Gustavo E.},
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title = {Pair Extended Coupled Cluster Doubles},
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bdsk-url-1 = {https://doi.org/10.1063/1.4921986}}
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@article{Magoulas_2021,
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journal = {J. Chem. Theory Comput.},
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pages = {4006-4027},
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title = {Is Externally Corrected Coupled Cluster Always Better Than the Underlying Truncated Configuration Interaction?},
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volume = {17},
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year = {2021},
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bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.1c00181}}
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@article{Lee_2021,
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author = {Lee, Seunghoon and Zhai, Huanchen and Sharma, Sandeep and Umrigar, C. J. and Chan, Garnet Kin-Lic},
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journal = {J. Chem. Theory Comput.},
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pages = {3414-3425},
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title = {Externally Corrected CCSD with Renormalized Perturbative Triples (R-ecCCSD(T)) and the Density Matrix Renormalization Group and Selected Configuration Interaction External Sources},
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volume = {17},
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year = {2021},
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bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.1c00205}}
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@article{Aroeira_2021,
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author = {Aroeira, Gustavo J. R. and Davis, Madeline M. and Turney, Justin M. and Schaefer, Henry F.},
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doi = {10.1021/acs.jctc.0c00888},
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journal = {J. Chem. Theory Comput.},
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number = {1},
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pages = {182-190},
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title = {Coupled Cluster Externally Corrected by Adaptive Configuration Interaction},
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volume = {17},
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year = {2021},
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bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.0c00888}}
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@article{Dash_2019,
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author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
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date-added = {2022-03-06 22:42:28 +0100},
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doi = {10.1021/acs.jctc.9b00476},
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journal = {J. Chem. Theory Comput.},
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number = {9},
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pages = {4896-4906},
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title = {Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries},
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volume = {15},
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year = {2019},
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bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.9b00476}}
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@article{Cuzzocrea_2022,
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author = {Cuzzocrea, Alice and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
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date-added = {2022-03-06 22:42:28 +0100},
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date-modified = {2022-03-06 22:43:15 +0100},
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doi = {10.1021/acs.jctc.1c01162},
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journal = {J. Chem. Theory Comput.},
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number = {2},
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pages = {1089-1095},
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title = {Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes},
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volume = {18},
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year = {2022},
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bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.1c01162}}
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@article{Dash_2021,
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author = {Dash, Monika and Moroni, Saverio and Filippi, Claudia and Scemama, Anthony},
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date-added = {2022-03-06 22:42:28 +0100},
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date-modified = {2022-03-06 22:42:57 +0100},
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doi = {10.1021/acs.jctc.1c00212},
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journal = {J. Chem. Theory Comput.},
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pages = {3426-3434},
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title = {Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene},
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volume = {17},
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year = {2021},
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bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.1c00212}}
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@article{Fecteau_2020,
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author = {Fecteau,Charles-{\'E}mile and Fortin,Hubert and Cloutier,Samuel and Johnson,Paul A.},
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title = {Reduced density matrices of Richardson--Gaudin states in the Gaudin algebra basis},
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bdsk-url-1 = {https://doi.org/10.1063/5.0027393}}
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@article{Johnson_2020,
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author = {Johnson,Paul A. and Fecteau,Charles-{\'E}mile and Berthiaume,Fr{\'e}d{\'e}ric and Cloutier,Samuel and Carrier,Laurie and Gratton,Marianne and Bultinck,Patrick and De Baerdemacker,Stijn and Van Neck,Dimitri and Limacher,Peter and Ayers,Paul W.},
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title = {Richardson--Gaudin mean-field for strong correlation in quantum chemistry},
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volume = {153},
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year = {2020},
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bdsk-url-1 = {https://doi.org/10.1063/5.0022189}}
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@article{Boguslawski_2016a,
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author = {Boguslawski, Katharina and Tecmer, Pawe{\l} and Legeza, {\"O}rs},
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journal = {Phys. Rev. B},
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bdsk-url-1 = {https://doi.org/10.1103/PhysRevB.94.155126}}
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@article{Tecmer_2014,
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author = {Tecmer, Pawe{\l} and Boguslawski, Katharina and Johnson, Paul A. and Limacher, Peter A. and Chan, Matthew and Verstraelen, Toon and Ayers, Paul W.},
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bdsk-url-1 = {https://doi.org/10.1021/jp502127v}}
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@article{Boguslawski_2017a,
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author = {Boguslawski, Katharina and Tecmer, Pawe{\l}},
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file = {/home/antoinem/Zotero/storage/QQLX55VV/Boguslawski and Tecmer - 2017 - Benchmark of Dynamic Electron Correlation Models f.pdf;/home/antoinem/Zotero/storage/FIW7UJXS/acs.jctc.html},
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bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.6b01134}}
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@article{Boguslawski_2014a,
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doi = {10.1103/PhysRevB.89.201106},
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file = {/home/antoinem/Zotero/storage/MR7E5X7Y/Boguslawski et al. - 2014 - Efficient description of strongly correlated elect.pdf;/home/antoinem/Zotero/storage/FPAQQW6N/PhysRevB.89.html},
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@article{Boguslawski_2017b,
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author = {Boguslawski, Katharina},
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@article{Boguslawski_2014b,
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author = {Boguslawski, Katharina and Tecmer, Pawe{\l} and Bultinck, Patrick and De Baerdemacker, Stijn and Van Neck, Dimitri and Ayers, Paul W.},
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@article{Boguslawski_2019,
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author = {Boguslawski, Katharina},
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@article{Boguslawski_2016b,
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author = {Boguslawski, Katharina},
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journal = {J. Chem. Phys.},
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pages = {234105},
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||
publisher = {{American Institute of Physics}},
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||
title = {Targeting Excited States in All-Trans Polyenes with Electron-Pair States},
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||
volume = {145},
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year = {2016},
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bdsk-url-1 = {https://doi.org/10.1063/1.4972053}}
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@article{Limacher_2013,
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@article{Boguslawski_2015,
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author = {Boguslawski, Katharina and Ayers, Paul W.},
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abstract = {This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure. {\textcopyright} 2014 AIP Publishing LLC.},
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author = {Alcoba, Diego R. and Torre, Alicia and Lain, Luis and Massaccesi, Gustavo E. and O{\~{n}}a, Ofelia B.},
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author = {Van Raemdonck,Mario and Alcoba,Diego R. and Poelmans,Ward and De Baerdemacker,Stijn and Torre,Alicia and Lain,Luis and Massaccesi,Gustavo E. and Van Neck,Dimitri and Bultinck,Patrick},
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title = {Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions},
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bdsk-url-1 = {https://doi.org/10.1063/1.4930260}}
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@book{Alcoba_2018,
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abstract = {In this work we project the Hamiltonian of an N-electron system onto a set of N-electron determinants cataloged by their seniority numbers and their excitation levels with respect to a reference determinant. We show that, in open-shell systems, the diagonalization of the N-electron Hamiltonian matrix leads to eigenstates of the operator {\^S}2 when the excitation levels are counted in terms of spatial orbitals instead of spin-orbitals. Our proposal is based on the commutation relations between the N-electron operators seniority number and spatial excitation level, as well as between these operators and the spin operators {\^S}2 and {\^S}z. Energy and 〈{\^S}2〉 expectation values of molecular systems obtained from our procedure are compared with those arising from the standard hybrid configuration interaction methods based on seniority numbers and spin-orbital-excitation levels. We analyze the behavior of these methods, evaluating their computational costs and establishing their usefulness.},
|
||
author = {Alcoba, Diego R. and Torre, Alicia and Lain, Luis and O{\~{n}}a, Ofelia B. and Massaccesi, Gustavo E. and Capuzzi, Pablo},
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booktitle = {Advances in Quantum Chemistry},
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doi = {10.1016/bs.aiq.2017.05.003},
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edition = {1},
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file = {:home/fabris/Downloads/alcoba2017.pdf:pdf},
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||
issn = {00653276},
|
||
keywords = {Configuration interaction methodology,Excitation level operators,Excitation levels in N-electron determinants,Hybrid methods in CI treatments,Seniority number of N-electron determinants,Seniority number operators,Spin contamination of wave functions},
|
||
pages = {315--332},
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||
publisher = {Elsevier Inc.},
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||
title = {{Hybrid Treatments Based on Determinant Seniority Numbers and Spatial Excitation Levels in the Configuration Interaction Framework}},
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url = {http://dx.doi.org/10.1016/bs.aiq.2017.05.003},
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volume = {76},
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year = {2018},
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bdsk-url-1 = {http://dx.doi.org/10.1016/bs.aiq.2017.05.003}}
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||
|
||
@article{Alcoba_2014,
|
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abstract = {We present a configuration interaction method in which the Hamiltonian of an N-electron system is projected on Slater determinants selected according to the seniority-number criterion along with the traditional excitation-based procedure. This proposed method is especially useful to describe systems which exhibit dynamic (weak) correlation at determined geometric arrangements (where the excitation-based procedure is more suitable) but show static (strong) correlation at other arrangements (where the seniority-number technique is preferred). The hybrid method amends the shortcomings of both individual determinant selection procedures, yielding correct shapes of potential energy curves with results closer to those provided by the full configuration interaction method.},
|
||
author = {Alcoba, Diego R. and Torre, Alicia and Lain, Luis and O{\~{n}}a, Ofelia B. and Capuzzi, Pablo and {Van Raemdonck}, Mario and Bultinck, Patrick and {Van Neck}, Dimitri},
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title = {{A hybrid configuration interaction treatment based on seniority number and excitation schemes}},
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year = {2014},
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bdsk-url-1 = {http://dx.doi.org/10.1063/1.4904755}}
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isbn = {978-3-540-21206-5},
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publisher = {{Springer-Verlag}},
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|
||
abstract = {The present study further explores the concept of the seniority number ($\Omega$) by examining different configuration interaction (CI) truncation strategies in generating compact wave functions in a systematic way. While the role of $\Omega$ in addressing static (strong) correlation problem has been addressed in numerous previous studies, the usefulness of seniority number in describing weak (dynamic) correlation has not been investigated in a systematic way. Thus, the overall objective in the present work is to investigate the role of $\Omega$ in addressing also dynamic electron correlation in addition to the static correlation. Two systematic CI truncation strategies are compared beyond minimal basis sets and full valence active spaces. One approach is based on the seniority number (defined as the total number of singly occupied orbitals in a determinant) and another is based on an excitation-level limitation. In addition, molecular orbitals are energy-optimized using multiconfigurational-self-consistent-field procedure for all these wave functions. The test cases include the symmetric dissociation of water (6-31G), N2 (6-31G), C2 (6-31G), and Be2 (cc-pVTZ). We find that the potential energy profile for H2O dissociation can be reasonably well described using only the $\Omega$ = 0 sector of the CI wave function. For the Be2 case, we show that the full CI potential energy curve (cc-pVTZ) is almost exactly reproduced using either $\Omega$-based (including configurations having up to $\Omega$ = 2 in the virtual-orbital-space) or excitation-based (up to single-plus-double-substitutions) selection methods, both out of a full-valence-reference function. Finally, in dissociation cases of N2 and C2, we shall also consider novel hybrid wave functions obtained by a union of a set of CI configurations representing the full valence space and a set of CI configurations where seniority-number restriction is imposed for a complete set (full-valence-space and virtual) of correlated molecular orbitals, simultaneously. We discuss the usefulness of the seniority number concept in addressing both static and dynamic electron correlation problems along dissociation paths.},
|
||
author = {Bytautas, Laimutis and Scuseria, Gustavo E. and Ruedenberg, Klaus},
|
||
date-modified = {2022-03-07 20:12:47 +0100},
|
||
doi = {10.1063/1.4929904},
|
||
journal = {J. Chem. Phys.},
|
||
number = {9},
|
||
pages = {094105},
|
||
title = {{Seniority number description of potential energy surfaces: Symmetric dissociation of water, N2, C2, and Be2}},
|
||
volume = {143},
|
||
year = {2015},
|
||
bdsk-url-1 = {http://dx.doi.org/10.1063/1.4929904}}
|
||
|
||
@article{Chen_2015,
|
||
author = {Chen, Zhenhua and Zhou, Chen and Wu, Wei},
|
||
date-modified = {2022-03-07 20:16:41 +0100},
|
||
doi = {10.1021/acs.jctc.5b00416},
|
||
journal = {J. Chem. Theory Comput.},
|
||
number = {9},
|
||
pages = {4102-4108},
|
||
title = {Seniority Number in Valence Bond Theory},
|
||
volume = {11},
|
||
year = {2015},
|
||
bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.5b00416}}
|
||
|
||
@article{Bytautas_2018,
|
||
abstract = {This investigation combines the concept of the seniority number Ω (defined as the total number of singly occupied orbitals in a determinant) with the energy renormalization group (ERG) approach to obtain the lowest-energy electronic states on molecular potential energy surfaces. The proposed Ω-ERG method uses Slater determinants that are ordered according to seniority number Ω in ascending order. In the Ω-ERG procedure, the active system consists of M (N-electron) states and K additional complement (N-electron) states (complement-system). Among the M states in the active system the lowest-energy m states represent target states of interest (target-states), thus m ≤ M. The environment consists of Full Configuration Interaction (FCI) determinants that represent a reservoir from which the complement-states K are being selected. The goal of the Ω-ERG procedure is to obtain lowest-energy target states m of FCI quality in an iterative way at a reduced computational cost. In general, the convergence rate of Ω-ERG energies towards FCI values depends on m and M, thus, the notation Ω-ERG(m, M) is used. It is found that the Ω-ERG(m, M) method can be very effective for calculating lowest-energy m (ground and excited) target states when a sufficiently large number of sweeps is used. We find that the fastest convergence is observed when M > m. The performance of the Ω-ERG(m, M) procedure in describing strongly correlated molecular systems has been illustrated by examining bond-breaking processes in N2, H8, H2O and C2. The present, proof-of-principle study yields encouraging results for calculating multiple electronic states on potential energy surfaces with near Full CI quality.},
|
||
author = {Laimutis Bytautas and Jorge Dukelsky},
|
||
date-modified = {2022-03-07 20:26:54 +0100},
|
||
doi = {https://doi.org/10.1016/j.comptc.2018.08.011},
|
||
journal = {Comput. Theor. Chem.},
|
||
pages = {74-88},
|
||
title = {Seniority based energy renormalization group ({$\Omega$}-ERG) approach in quantum chemistry: Initial formulation and application to potential energy surfaces},
|
||
volume = {1141},
|
||
year = {2018},
|
||
bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/S2210271X18304651},
|
||
bdsk-url-2 = {https://doi.org/10.1016/j.comptc.2018.08.011}}
|
||
|
||
@article{Henderson_2014,
|
||
abstract = {Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling of such calculations remains combinatorial with system size. Pair coupled cluster doubles (pCCD) is very successful in reproducing DOCI energetically, but can do so with low polynomial scaling (N3, disregarding the two-electron integral transformation from atomic to molecular orbitals). We show here several examples illustrating the success of pCCD in reproducing both the DOCI energy and wave function and show how this success frequently comes about. What DOCI and pCCD lack are an effective treatment of dynamic correlations, which we here add by including higher-seniority cluster amplitudes which are excluded from pCCD. This frozen pair coupled cluster approach is comparable in cost to traditional closed-shell coupled cluster methods with results that are competitive for weakly correlated systems and often superior for the description of strongly correlated systems.},
|
||
author = {Henderson, Thomas M. and Bulik, Ireneusz W. and Stein, Tamar and Scuseria, Gustavo E.},
|
||
date-modified = {2022-03-07 20:13:27 +0100},
|
||
doi = {10.1063/1.4904384},
|
||
journal = {J. Chem. Phys.},
|
||
month = {dec},
|
||
number = {24},
|
||
pages = {244104},
|
||
title = {{Seniority-based coupled cluster theory}},
|
||
volume = {141},
|
||
year = {2014},
|
||
bdsk-url-1 = {http://aip.scitation.org/doi/10.1063/1.4904384},
|
||
bdsk-url-2 = {https://doi.org/10.1063/1.4904384}}
|
||
|
||
@article{Allen_1962,
|
||
author = {Allen, Thomas L. and Shull, Harrison},
|
||
doi = {10.1021/j100818a001},
|
||
journal = {J. Phys. Chem.},
|
||
pages = {2281--2283},
|
||
publisher = {{Univ. of California, Davis}},
|
||
title = {Electron {{Pairs}} in the {{Beryllium Atom}}},
|
||
volume = {66},
|
||
year = {1962},
|
||
bdsk-url-1 = {https://doi.org/10.1021/j100818a001}}
|
||
|
||
@article{Smith_1965,
|
||
author = {Smith, Darwin W. and Fogel, Sidney J.},
|
||
doi = {10.1063/1.1701519},
|
||
journal = {J. Chem. Phys.},
|
||
pages = {S91-S96},
|
||
publisher = {{American Institute of Physics}},
|
||
title = {Natural {{Orbitals}} and {{Geminals}} of the {{Beryllium Atom}}},
|
||
volume = {43},
|
||
year = {1965},
|
||
bdsk-url-1 = {https://doi.org/10.1063/1.1701519}}
|
||
|
||
@article{Veillard_1967,
|
||
author = {Veillard, A. and Clementi, E.},
|
||
doi = {10.1007/BF01151915},
|
||
file = {/home/antoinem/Zotero/storage/QINAFG45/Veillard and Clementi - 1967 - Complete multi-configuration self-consistent field.pdf},
|
||
journal = {Theoret. Chim. Acta},
|
||
pages = {133--143},
|
||
title = {Complete Multi-Configuration Self-Consistent Field Theory},
|
||
volume = {7},
|
||
year = {1967},
|
||
bdsk-url-1 = {https://doi.org/10.1007/BF01151915}}
|
||
|
||
@article{Loos_2018,
|
||
abstract = {Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants) for 18 small compounds (water, hydrogen sulfide, ammonia, hydrogen chloride, dinitrogen, carbon monoxide, acetylene, ethylene, formaldehyde, methanimine, thioformaldehyde, acetaldehyde, cyclopropene, diazomethane, formamide, ketene, nitrosomethane, and the smallest streptocyanine). By systematically increasing the order of the CC expansion, the number of determinants in the CI expansion as well as the size of the one-electron basis set, we have been able to reach near full CI (FCI) quality transition energies. These calculations are carried out on CC3/aug-cc-pVTZ geometries, using a series of increasingly large atomic basis sets systematically including diffuse functions. In this way, we define a list of 110 transition energies for states of various characters (valence, Rydberg, n → $\pi$∗, $\pi$ → $\pi$ ∗, singlet, triplet, etc.) to be used as references for further calculations. Benchmark transition energies are provided at the aug-cc-pVTZ level as well as with additional basis set corrections, in order to obtain results close to the complete basis set limit. These reference data are used to benchmark a series of 12 excited-state wave function methods accounting for double and triple contributions, namely ADC(2), ADC(3), CIS(D), CIS(D∞), CC2, STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, CC3, CCSDT., and CCSDTQ. It turns out that CCSDTQ yields a negligible difference with the extrapolated CI values with a mean absolute error as small as 0.01 eV, whereas the coupled cluster approaches including iterative triples are also very accurate (mean absolute error of 0.03 eV). Consequently, CCSDT-3 and CC3 can be used to define reliable benchmarks. This observation does not hold for ADC(3) that delivers quite large errors for this set of small compounds, with a clear tendency to overcorrect its second-order version, ADC(2). Finally, we discuss the possibility to use basis set extrapolation approaches so as to tackle more easily larger compounds.},
|
||
author = {Loos, Pierre Fran{\c{c}}ois and Scemama, Anthony and Blondel, Aymeric and Garniron, Yann and Caffarel, Michel and Jacquemin, Denis},
|
||
date-modified = {2022-03-07 20:19:10 +0100},
|
||
doi = {10.1021/acs.jctc.8b00406},
|
||
journal = {J. Chem. Theory Comput.},
|
||
number = {8},
|
||
pages = {4360--4379},
|
||
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}}
|