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https://github.com/QuantumPackage/qp2.git
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848 lines
30 KiB
BibTeX
848 lines
30 KiB
BibTeX
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@article{Ammar_2023,
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author = {Ammar, Abdallah and Scemama, Anthony and Giner, Emmanuel},
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title = {{Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor}},
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journal = {J. Chem. Phys.},
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volume = {159},
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number = {11},
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year = {2023},
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month = sep,
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issn = {0021-9606},
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publisher = {AIP Publishing},
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doi = {10.1063/5.0163831}
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}
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@article{Ammar_2023.2,
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author = {Ammar, Abdallah and Scemama, Anthony and Giner, Emmanuel},
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title = {{Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation}},
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journal = {J. Chem. Theory Comput.},
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volume = {19},
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number = {15},
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pages = {4883--4896},
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year = {2023},
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month = aug,
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issn = {1549-9618},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jctc.3c00257}
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}
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@article{Damour_2023,
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author = {Damour, Yann and Quintero-Monsebaiz, Ra{\'{u}}l and Caffarel, Michel and Jacquemin, Denis and Kossoski, F{\'{a}}bris and Scemama, Anthony and Loos, Pierre-Fran{\c{c}}ois},
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title = {{Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality}},
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journal = {J. Chem. Theory Comput.},
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volume = {19},
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number = {1},
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pages = {221--234},
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year = {2023},
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month = jan,
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issn = {1549-9618},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jctc.2c01111}
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}
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@article{Ammar_2022,
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author = {Ammar, Abdallah and Scemama, Anthony and Giner, Emmanuel},
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title = {{Extension of selected configuration interaction for transcorrelated methods}},
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journal = {J. Chem. Phys.},
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volume = {157},
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number = {13},
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year = {2022},
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month = oct,
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issn = {0021-9606},
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publisher = {AIP Publishing},
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doi = {10.1063/5.0115524}
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}
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@article{Ammar_2022.2,
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author = {Ammar, Abdallah and Giner, Emmanuel and Scemama, Anthony},
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title = {{Optimization of Large Determinant Expansions in Quantum Monte Carlo}},
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journal = {J. Chem. Theory Comput.},
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volume = {18},
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number = {9},
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pages = {5325--5336},
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year = {2022},
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month = sep,
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issn = {1549-9618},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jctc.2c00556}
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}
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@article{Monino_2022,
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author = {Monino, Enzo and Boggio-Pasqua, Martial and Scemama, Anthony and Jacquemin, Denis and Loos, Pierre-Fran{\c{c}}ois},
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title = {{Reference Energies for Cyclobutadiene: Automerization and Excited States}},
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journal = {J. Phys. Chem. A},
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volume = {126},
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number = {28},
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pages = {4664--4679},
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year = {2022},
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month = jul,
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issn = {1089-5639},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jpca.2c02480}
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}
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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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title = {{Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes}},
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journal = {J. Chem. Theory Comput.},
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volume = {18},
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number = {2},
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pages = {1089--1095},
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year = {2022},
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month = feb,
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issn = {1549-9618},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jctc.1c01162}
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}
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@article{Damour_2021,
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author = {Damour, Yann and V{\'{e}}ril, Micka{\"{e}}l and Kossoski, F{\'{a}}bris and Caffarel, Michel and Jacquemin, Denis and Scemama, Anthony and Loos, Pierre-Fran{\c{c}}ois},
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title = {{Accurate full configuration interaction correlation energy estimates for five- and six-membered rings}},
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journal = {J. Chem. Phys.},
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volume = {155},
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number = {13},
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year = {2021},
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month = oct,
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issn = {0021-9606},
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publisher = {AIP Publishing},
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doi = {10.1063/5.0065314}
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}
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@article{Veril_2021,
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author = {V{\'{e}}ril, Micka{\"{e}}l and Scemama, Anthony and Caffarel, Michel and Lipparini, Filippo and Boggio-Pasqua, Martial and Jacquemin, Denis and Loos, Pierre-Fran{\c{c}}ois},
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title = {{QUESTDB: A database of highly accurate excitation energies for the electronic structure community}},
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journal = {WIREs Comput. Mol. Sci.},
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volume = {11},
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number = {5},
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pages = {e1517},
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year = {2021},
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month = sep,
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issn = {1759-0876},
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publisher = {John Wiley {\&} Sons, Ltd},
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doi = {10.1002/wcms.1517}
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}
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@article{Kossoski_2021,
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author = {Kossoski, F{\'{a}}bris and Marie, Antoine and Scemama, Anthony and Caffarel, Michel and Loos, Pierre-Fran{\c{c}}ois},
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title = {{Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster}},
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journal = {J. Chem. Theory Comput.},
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volume = {17},
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number = {8},
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pages = {4756--4768},
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year = {2021},
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month = aug,
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issn = {1549-9618},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jctc.1c00348}
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}
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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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title = {{Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene}},
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journal = {J. Chem. Theory Comput.},
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volume = {17},
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number = {6},
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pages = {3426--3434},
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year = {2021},
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month = jun,
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issn = {1549-9618},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jctc.1c00212}
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}
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@article{Loos_2020,
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author = {Loos, Pierre-Fran{\c{c}}ois and Lipparini, Filippo and Boggio-Pasqua, Martial and Scemama, Anthony and Jacquemin, Denis},
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title = {{A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules}},
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journal = {J. Chem. Theory Comput.},
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volume = {16},
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number = {3},
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pages = {1711--1741},
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year = {2020},
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month = mar,
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issn = {1549-9618},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jctc.9b01216}
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}
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@article{Loos_2020.2,
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author = {Loos, Pierre-Fran{\c{c}}ois and Pradines, Barth{\'{e}}l{\'{e}}my and Scemama, Anthony and Giner, Emmanuel and Toulouse, Julien},
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title = {{Density-Based Basis-Set Incompleteness Correction for GW Methods}},
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journal = {J. Chem. Theory Comput.},
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volume = {16},
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number = {2},
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pages = {1018--1028},
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year = {2020},
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month = feb,
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issn = {1549-9618},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jctc.9b01067}
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}
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@article{Loos_2020.3,
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author = {Loos, Pierre-Fran{\c{c}}ois and Scemama, Anthony and Jacquemin, Denis},
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title = {{The Quest for Highly Accurate Excitation Energies: A Computational Perspective}},
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journal = {J. Phys. Chem. Lett.},
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volume = {11},
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number = {6},
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pages = {2374--2383},
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year = {2020},
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month = mar,
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jpclett.0c00014}
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}
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@article{Giner_2020,
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author = {Giner, Emmanuel and Scemama, Anthony and Loos, Pierre-Fran{\c{c}}ois and Toulouse, Julien},
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title = {{A basis-set error correction based on density-functional theory for strongly correlated molecular systems}},
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journal = {J. Chem. Phys.},
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volume = {152},
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number = {17},
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year = {2020},
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month = may,
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issn = {0021-9606},
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publisher = {AIP Publishing},
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doi = {10.1063/5.0002892}
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}
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@article{Loos_2020.4,
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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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title = {{Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals}},
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journal = {J. Chem. Theory Comput.},
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volume = {16},
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number = {6},
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pages = {3720--3736},
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year = {2020},
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month = jun,
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issn = {1549-9618},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jctc.0c00227}
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}
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@article{Benali_2020,
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author = {Benali, Anouar and Gasperich, Kevin and Jordan, Kenneth D. and Applencourt, Thomas and Luo, Ye and Bennett, M. Chandler and Krogel, Jaron T. and Shulenburger, Luke and Kent, Paul R. C. and Loos, Pierre-Fran{\c{c}}ois and Scemama, Anthony and Caffarel, Michel},
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title = {{Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids{\textemdash}A case study in diamond}},
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journal = {J. Chem. Phys.},
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volume = {153},
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number = {18},
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year = {2020},
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month = nov,
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issn = {0021-9606},
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publisher = {AIP Publishing},
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doi = {10.1063/5.0021036}
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}
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@article{Scemama_2020,
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author = {Scemama, Anthony and Giner, Emmanuel and Benali, Anouar and Loos, Pierre-Fran{\c{c}}ois},
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title = {{Taming the fixed-node error in diffusion Monte Carlo via range separation}},
|
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journal = {J. Chem. Phys.},
|
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volume = {153},
|
|
number = {17},
|
|
year = {2020},
|
|
month = nov,
|
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issn = {0021-9606},
|
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publisher = {AIP Publishing},
|
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doi = {10.1063/5.0026324}
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}
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@article{Loos_2020.5,
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author = {Loos, Pierre-Fran{\c{c}}ois and Damour, Yann and Scemama, Anthony},
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title = {{The performance of CIPSI on the ground state electronic energy of benzene}},
|
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journal = {J. Chem. Phys.},
|
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volume = {153},
|
|
number = {17},
|
|
year = {2020},
|
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month = nov,
|
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issn = {0021-9606},
|
|
publisher = {AIP Publishing},
|
|
doi = {10.1063/5.0027617}
|
|
}
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@article{Loos_2019,
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author = {Loos, Pierre-Fran{\c{c}}ois and Pradines, Barth{\'{e}}l{\'{e}}my and Scemama, Anthony and Toulouse, Julien and Giner, Emmanuel},
|
|
title = {{A Density-Based Basis-Set Correction for Wave Function Theory}},
|
|
journal = {J. Phys. Chem. Lett.},
|
|
volume = {10},
|
|
number = {11},
|
|
pages = {2931--2937},
|
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year = {2019},
|
|
month = jun,
|
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publisher = {American Chemical Society},
|
|
doi = {10.1021/acs.jpclett.9b01176}
|
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}
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|
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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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title = {{Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries}},
|
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journal = {J. Chem. Theory Comput.},
|
|
volume = {15},
|
|
number = {9},
|
|
pages = {4896--4906},
|
|
year = {2019},
|
|
month = sep,
|
|
issn = {1549-9618},
|
|
publisher = {American Chemical Society},
|
|
doi = {10.1021/acs.jctc.9b00476}
|
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}
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|
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@article{Burton2019May,
|
|
author = {Burton, Hugh G. A. and Thom, Alex J. W.},
|
|
title = {{A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction}},
|
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journal = {arXiv},
|
|
year = {2019},
|
|
month = {May},
|
|
eprint = {1905.02626},
|
|
url = {https://arxiv.org/abs/1905.02626}
|
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}
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|
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@article{Giner_2019,
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author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois},
|
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title = {{Chemically accurate excitation energies with small basis sets}},
|
|
journal = {J. Chem. Phys.},
|
|
volume = {151},
|
|
number = {14},
|
|
year = {2019},
|
|
month = oct,
|
|
issn = {0021-9606},
|
|
publisher = {AIP Publishing},
|
|
doi = {10.1063/1.5122976}
|
|
}
|
|
|
|
|
|
|
|
@article{Garniron_2019,
|
|
doi = {10.1021/acs.jctc.9b00176},
|
|
url = {https://doi.org/10.1021%2Facs.jctc.9b00176},
|
|
year = 2019,
|
|
month = {may},
|
|
publisher = {American Chemical Society ({ACS})},
|
|
author = {Yann Garniron and Thomas Applencourt and Kevin Gasperich and Anouar Benali and Anthony Ferte and Julien Paquier and Bartélémy Pradines and Roland Assaraf and Peter Reinhardt and Julien Toulouse and Pierrette Barbaresco and Nicolas Renon and Gregoire David and Jean-Paul Malrieu and Mickael Veril and Michel Caffarel and Pierre-Francois Loos and Emmanuel Giner and Anthony Scemama},
|
|
title = {Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs},
|
|
journal = {Journal of Chemical Theory and Computation}
|
|
}
|
|
|
|
@article{Scemama_2019,
|
|
doi = {10.1016/j.rechem.2019.100002},
|
|
url = {https://doi.org/10.1016%2Fj.rechem.2019.100002},
|
|
year = 2019,
|
|
month = {may},
|
|
publisher = {Elsevier {BV}},
|
|
pages = {100002},
|
|
author = {Anthony Scemama and Michel Caffarel and Anouar Benali and Denis Jacquemin and Pierre-Fran{\c{c}}ois Loos},
|
|
title = {Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo},
|
|
journal = {Results in Chemistry}
|
|
}
|
|
|
|
|
|
@article{Applencourt2018Dec,
|
|
author = {Applencourt, Thomas and Gasperich, Kevin and Scemama, Anthony},
|
|
title = {{Spin adaptation with determinant-based selected configuration interaction}},
|
|
journal = {arXiv},
|
|
year = {2018},
|
|
month = {Dec},
|
|
eprint = {1812.06902},
|
|
url = {https://arxiv.org/abs/1812.06902}
|
|
}
|
|
|
|
@article{Loos2019Mar,
|
|
author = {Loos, Pierre-Fran\c{c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
|
|
title = {{Reference Energies for Double Excitations}},
|
|
journal = {J. Chem. Theory Comput.},
|
|
volume = {15},
|
|
number = {3},
|
|
pages = {1939--1956},
|
|
year = {2019},
|
|
month = {Mar},
|
|
issn = {1549-9618},
|
|
publisher = {American Chemical Society},
|
|
doi = {10.1021/acs.jctc.8b01205}
|
|
}
|
|
|
|
@article{PinedaFlores2019Feb,
|
|
author = {Pineda Flores, Sergio and Neuscamman, Eric},
|
|
title = {{Excited State Specific Multi-Slater Jastrow Wave Functions}},
|
|
journal = {J. Phys. Chem. A},
|
|
volume = {123},
|
|
number = {8},
|
|
pages = {1487--1497},
|
|
year = {2019},
|
|
month = {Feb},
|
|
issn = {1089-5639},
|
|
publisher = {American Chemical Society},
|
|
doi = {10.1021/acs.jpca.8b10671}
|
|
}
|
|
|
|
@phdthesis{yann_garniron_2019_2558127,
|
|
author = {Yann Garniron},
|
|
title = {{Development and parallel implementation of
|
|
selected configuration interaction methods}},
|
|
school = {Université de Toulouse},
|
|
year = 2019,
|
|
month = feb,
|
|
doi = {10.5281/zenodo.2558127},
|
|
url = {https://doi.org/10.5281/zenodo.2558127}
|
|
}
|
|
|
|
@article{Giner_2018,
|
|
doi = {10.1063/1.5052714},
|
|
url = {https://doi.org/10.1063%2F1.5052714},
|
|
year = 2018,
|
|
month = {nov},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {149},
|
|
number = {19},
|
|
pages = {194301},
|
|
author = {Emmanuel Giner and Barth{\'{e}}lemy Pradines and Anthony Fert{\'{e}} and Roland Assaraf and Andreas Savin and Julien Toulouse},
|
|
title = {Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
|
|
|
|
@article{Giner2018Oct,
|
|
author = {Giner, Emmanuel and Tew, David and Garniron, Yann and Alavi, Ali},
|
|
title = {{Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu2+complexes.}},
|
|
journal = {J. Chem. Theory Comput.},
|
|
year = {2018},
|
|
month = {Oct},
|
|
issn = {1549-9618},
|
|
publisher = {American Chemical Society},
|
|
doi = {10.1021/acs.jctc.8b00591}
|
|
}
|
|
|
|
@article{Loos_2018,
|
|
doi = {10.1021/acs.jctc.8b00406},
|
|
url = {https://doi.org/10.1021%2Facs.jctc.8b00406},
|
|
year = 2018,
|
|
month = {jul},
|
|
publisher = {American Chemical Society ({ACS})},
|
|
volume = {14},
|
|
number = {8},
|
|
pages = {4360--4379},
|
|
author = {Pierre-Fran{\c{c}}ois Loos and Anthony Scemama and Aymeric Blondel and Yann Garniron and Michel Caffarel and Denis Jacquemin},
|
|
title = {A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks},
|
|
journal = {Journal of Chemical Theory and Computation}
|
|
}
|
|
@article{Scemama_2018,
|
|
doi = {10.1021/acs.jctc.7b01250},
|
|
url = {https://doi.org/10.1021%2Facs.jctc.7b01250},
|
|
year = 2018,
|
|
month = {jan},
|
|
publisher = {American Chemical Society ({ACS})},
|
|
volume = {14},
|
|
number = {3},
|
|
pages = {1395--1402},
|
|
author = {Anthony Scemama and Yann Garniron and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
|
|
title = {Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of {FeS}},
|
|
journal = {Journal of Chemical Theory and Computation}
|
|
}
|
|
@article{Scemama_2018.2,
|
|
doi = {10.1063/1.5041327},
|
|
url = {https://doi.org/10.1063%2F1.5041327},
|
|
year = 2018,
|
|
month = {jul},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {149},
|
|
number = {3},
|
|
pages = {034108},
|
|
author = {Anthony Scemama and Anouar Benali and Denis Jacquemin and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
|
|
title = {Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
@article{Dash_2018,
|
|
doi = {10.1021/acs.jctc.8b00393},
|
|
url = {https://doi.org/10.1021%2Facs.jctc.8b00393},
|
|
year = 2018,
|
|
month = {jun},
|
|
publisher = {American Chemical Society ({ACS})},
|
|
volume = {14},
|
|
number = {8},
|
|
pages = {4176--4182},
|
|
author = {Monika Dash and Saverio Moroni and Anthony Scemama and Claudia Filippi},
|
|
title = {Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo},
|
|
journal = {Journal of Chemical Theory and Computation}
|
|
}
|
|
@article{Garniron_2018,
|
|
doi = {10.1063/1.5044503},
|
|
url = {https://doi.org/10.1063%2F1.5044503},
|
|
year = 2018,
|
|
month = {aug},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {149},
|
|
number = {6},
|
|
pages = {064103},
|
|
author = {Yann Garniron and Anthony Scemama and Emmanuel Giner and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
|
|
title = {Selected configuration interaction dressed by perturbation},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
@article{Giner_2017,
|
|
doi = {10.1063/1.4984616},
|
|
url = {https://doi.org/10.1063%2F1.4984616},
|
|
year = 2017,
|
|
month = {jun},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {146},
|
|
number = {22},
|
|
pages = {224108},
|
|
author = {Emmanuel Giner and Celestino Angeli and Yann Garniron and Anthony Scemama and Jean-Paul Malrieu},
|
|
title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
@article{Garniron_2017,
|
|
doi = {10.1063/1.4980034},
|
|
url = {https://doi.org/10.1063%2F1.4980034},
|
|
year = 2017,
|
|
month = {apr},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {146},
|
|
number = {15},
|
|
pages = {154107},
|
|
author = {Yann Garniron and Emmanuel Giner and Jean-Paul Malrieu and Anthony Scemama},
|
|
title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
@article{Garniron_2017.2,
|
|
doi = {10.1063/1.4992127},
|
|
url = {https://doi.org/10.1063%2F1.4992127},
|
|
year = 2017,
|
|
month = {jul},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {147},
|
|
number = {3},
|
|
pages = {034101},
|
|
author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c{c}}ois Loos and Michel Caffarel},
|
|
title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
@article{Giner_2017.2,
|
|
doi = {10.1016/j.comptc.2017.03.001},
|
|
url = {https://doi.org/10.1016%2Fj.comptc.2017.03.001},
|
|
year = 2017,
|
|
month = {sep},
|
|
publisher = {Elsevier {BV}},
|
|
volume = {1116},
|
|
pages = {134--140},
|
|
author = {E. Giner and C. Angeli and A. Scemama and J.-P. Malrieu},
|
|
title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects},
|
|
journal = {Computational and Theoretical Chemistry}
|
|
}
|
|
|
|
@article{Giner_2017.3,
|
|
author = {Giner, Emmanuel and Tenti, Lorenzo and Angeli, Celestino and Ferré, Nicolas},
|
|
title = {Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory},
|
|
journal = {Journal of Chemical Theory and Computation},
|
|
volume = {13},
|
|
number = {2},
|
|
pages = {475-487},
|
|
year = {2017},
|
|
doi = {10.1021/acs.jctc.6b00827},
|
|
note ={PMID: 28094936},
|
|
URL = {https://doi.org/10.1021/acs.jctc.6b00827},
|
|
eprint = {https://doi.org/10.1021/acs.jctc.6b00827}
|
|
}
|
|
|
|
@article{Giner2016Mar,
|
|
author = {Giner, Emmanuel and Angeli, Celestino},
|
|
title = {{Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal}},
|
|
journal = {J. Chem. Phys.},
|
|
volume = {144},
|
|
number = {10},
|
|
pages = {104104},
|
|
year = {2016},
|
|
month = {Mar},
|
|
issn = {0021-9606},
|
|
publisher = {American Institute of Physics},
|
|
doi = {10.1063/1.4943187}
|
|
}
|
|
@article{Giner_2016,
|
|
doi = {10.1063/1.4940781},
|
|
url = {https://doi.org/10.1063%2F1.4940781},
|
|
year = 2016,
|
|
month = {feb},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {144},
|
|
number = {6},
|
|
pages = {064101},
|
|
author = {E. Giner and G. David and A. Scemama and J. P. Malrieu},
|
|
title = {A simple approach to the state-specific {MR}-{CC} using the intermediate Hamiltonian formalism},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
|
|
@article{Caffarel_2016,
|
|
doi = {10.1063/1.4947093},
|
|
url = {https://doi.org/10.1063%2F1.4947093},
|
|
year = 2016,
|
|
month = {apr},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {144},
|
|
number = {15},
|
|
pages = {151103},
|
|
author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
|
|
title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
@incollection{Caffarel_2016.2,
|
|
doi = {10.1021/bk-2016-1234.ch002},
|
|
url = {https://doi.org/10.1021%2Fbk-2016-1234.ch002},
|
|
year = 2016,
|
|
month = {jan},
|
|
publisher = {American Chemical Society},
|
|
pages = {15--46},
|
|
author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
|
|
title = {Using CIPSI Nodes in Diffusion Monte Carlo},
|
|
booktitle = {{ACS} Symposium Series}
|
|
}
|
|
@article{Giner_2015,
|
|
doi = {10.1063/1.4905528},
|
|
url = {https://doi.org/10.1063%2F1.4905528},
|
|
year = 2015,
|
|
month = {jan},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {142},
|
|
number = {4},
|
|
pages = {044115},
|
|
author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
|
|
title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
|
|
@article{Giner2015Sep,
|
|
author = {Giner, Emmanuel and Angeli, Celestino},
|
|
title = {{Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4]2{-} molecules: Some insights from wave function theory}},
|
|
journal = {J. Chem. Phys.},
|
|
volume = {143},
|
|
number = {12},
|
|
pages = {124305},
|
|
year = {2015},
|
|
month = {Sep},
|
|
issn = {0021-9606},
|
|
publisher = {American Institute of Physics},
|
|
doi = {10.1063/1.4931639}
|
|
}
|
|
|
|
@article{Scemama_2014,
|
|
doi = {10.1063/1.4903985},
|
|
url = {https://doi.org/10.1063%2F1.4903985},
|
|
year = 2014,
|
|
month = {dec},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {141},
|
|
number = {24},
|
|
pages = {244110},
|
|
author = {A. Scemama and T. Applencourt and E. Giner and M. Caffarel},
|
|
title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
@article{Caffarel_2014,
|
|
doi = {10.1021/ct5004252},
|
|
url = {https://doi.org/10.1021%2Fct5004252},
|
|
year = 2014,
|
|
month = {nov},
|
|
publisher = {American Chemical Society ({ACS})},
|
|
volume = {10},
|
|
number = {12},
|
|
pages = {5286--5296},
|
|
author = {Michel Caffarel and Emmanuel Giner and Anthony Scemama and Alejandro Ram{\'{\i}}rez-Sol{\'{\i}}s},
|
|
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 CuCl2 Molecule},
|
|
journal = {Journal of Chemical Theory and Computation}
|
|
}
|
|
@article{Giner_2013,
|
|
doi = {10.1139/cjc-2013-0017},
|
|
url = {https://doi.org/10.1139%2Fcjc-2013-0017},
|
|
year = 2013,
|
|
month = {sep},
|
|
publisher = {Canadian Science Publishing},
|
|
volume = {91},
|
|
number = {9},
|
|
pages = {879--885},
|
|
author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
|
|
title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
|
|
journal = {Canadian Journal of Chemistry}
|
|
}
|
|
|
|
@article{Scemama2013Nov,
|
|
author = {Scemama, Anthony and Giner, Emmanuel},
|
|
title = {{An efficient implementation of Slater-Condon rules}},
|
|
journal = {arXiv},
|
|
year = {2013},
|
|
month = {Nov},
|
|
eprint = {1311.6244},
|
|
url = {https://arxiv.org/abs/1311.6244}
|
|
}
|
|
|
|
|
|
|
|
@article{Bytautas_2009,
|
|
doi = {10.1016/j.chemphys.2008.11.021},
|
|
url = {https://doi.org/10.1016%2Fj.chemphys.2008.11.021},
|
|
year = 2009,
|
|
month = {feb},
|
|
publisher = {Elsevier {BV}},
|
|
volume = {356},
|
|
number = {1-3},
|
|
pages = {64--75},
|
|
author = {Laimutis Bytautas and Klaus Ruedenberg},
|
|
title = {A priori identification of configurational deadwood},
|
|
journal = {Chemical Physics}
|
|
}
|
|
|
|
@article{Anderson_2018,
|
|
doi = {10.1016/j.comptc.2018.08.017},
|
|
url = {https://doi.org/10.1016%2Fj.comptc.2018.08.017},
|
|
year = 2018,
|
|
month = {oct},
|
|
publisher = {Elsevier {BV}},
|
|
volume = {1142},
|
|
pages = {66--77},
|
|
author = {James S.M. Anderson and Farnaz Heidar-Zadeh and Paul W. Ayers},
|
|
title = {Breaking the curse of dimension for the electronic Schrodinger equation with functional analysis},
|
|
journal = {Computational and Theoretical Chemistry}
|
|
}
|
|
|
|
@article{Bender_1969,
|
|
doi = {10.1103/physrev.183.23},
|
|
url = {http://dx.doi.org/10.1103/PhysRev.183.23},
|
|
year = 1969,
|
|
month = {jul},
|
|
publisher = {American Physical Society ({APS})},
|
|
volume = {183},
|
|
number = {1},
|
|
pages = {23--30},
|
|
author = {Charles F. Bender and Ernest R. Davidson},
|
|
title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
|
|
journal = {Phys. Rev.}
|
|
}
|
|
|
|
@article{Whitten_1969,
|
|
doi = {10.1063/1.1671985},
|
|
url = {https://doi.org/10.1063%2F1.1671985},
|
|
year = 1969,
|
|
month = {dec},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {51},
|
|
number = {12},
|
|
pages = {5584--5596},
|
|
author = {J. L. Whitten and Melvyn Hackmeyer},
|
|
title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The {CI} Formulation and Studies of Formaldehyde},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
|
|
@article{Huron_1973,
|
|
doi = {10.1063/1.1679199},
|
|
url = {https://doi.org/10.1063%2F1.1679199},
|
|
year = 1973,
|
|
month = {jun},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {58},
|
|
number = {12},
|
|
pages = {5745--5759},
|
|
author = {B. Huron and J. P. Malrieu and P. Rancurel},
|
|
title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth-order wavefunctions},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
|
|
@article{Knowles_1984,
|
|
author="Peter J. Knowles and Nicholas C Handy",
|
|
year=1984,
|
|
journal={Chem. Phys. Letters},
|
|
volume=111,
|
|
pages="315--321",
|
|
title="A New Determinant-based Full Configuration Interaction Method"
|
|
}
|
|
|
|
|
|
@article{Sharma_2017,
|
|
doi = {10.1021/acs.jctc.6b01028},
|
|
url = {https://doi.org/10.1021%2Facs.jctc.6b01028},
|
|
year = 2017,
|
|
month = {mar},
|
|
publisher = {American Chemical Society ({ACS})},
|
|
volume = {13},
|
|
number = {4},
|
|
pages = {1595--1604},
|
|
author = {Sandeep Sharma and Adam A. Holmes and Guillaume Jeanmairet and Ali Alavi and C. J. Umrigar},
|
|
title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
|
|
journal = {Journal of Chemical Theory and Computation}
|
|
}
|
|
|
|
@article{Holmes_2016,
|
|
doi = {10.1021/acs.jctc.6b00407},
|
|
url = {https://doi.org/10.1021%2Facs.jctc.6b00407},
|
|
year = 2016,
|
|
month = {aug},
|
|
publisher = {American Chemical Society ({ACS})},
|
|
volume = {12},
|
|
number = {8},
|
|
pages = {3674--3680},
|
|
author = {Adam A. Holmes and Norm M. Tubman and C. J. Umrigar},
|
|
title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling},
|
|
journal = {Journal of Chemical Theory and Computation}
|
|
}
|
|
@article{Evangelisti_1983,
|
|
doi = {10.1016/0301-0104(83)85011-3},
|
|
url = {https://doi.org/10.1016%2F0301-0104%2883%2985011-3},
|
|
year = 1983,
|
|
month = {feb},
|
|
publisher = {Elsevier {BV}},
|
|
volume = {75},
|
|
number = {1},
|
|
pages = {91--102},
|
|
author = {Stefano Evangelisti and Jean-Pierre Daudey and Jean-Paul Malrieu},
|
|
title = {Convergence of an improved {CIPSI} algorithm},
|
|
journal = {Chemical Physics}
|
|
}
|
|
@article{Booth_2009,
|
|
doi = {10.1063/1.3193710},
|
|
url = {https://doi.org/10.1063%2F1.3193710},
|
|
year = 2009,
|
|
publisher = {{AIP} Publishing},
|
|
volume = {131},
|
|
number = {5},
|
|
pages = {054106},
|
|
author = {George H. Booth and Alex J. W. Thom and Ali Alavi},
|
|
title = {Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
@article{Booth_2010,
|
|
doi = {10.1063/1.3407895},
|
|
url = {https://doi.org/10.1063%2F1.3407895},
|
|
year = 2010,
|
|
month = {may},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {132},
|
|
number = {17},
|
|
pages = {174104},
|
|
author = {George H. Booth and Ali Alavi},
|
|
title = {Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
@article{Cleland_2010,
|
|
doi = {10.1063/1.3302277},
|
|
url = {https://doi.org/10.1063%2F1.3302277},
|
|
year = 2010,
|
|
month = {jan},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {132},
|
|
number = {4},
|
|
pages = {041103},
|
|
author = {Deidre Cleland and George H. Booth and Ali Alavi},
|
|
title = {Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
|
|
@article{Garniron_2017b,
|
|
doi = {10.1063/1.4992127},
|
|
url = {https://doi.org/10.1063%2F1.4992127},
|
|
year = 2017,
|
|
month = {jul},
|
|
publisher = {{AIP} Publishing},
|
|
volume = {147},
|
|
number = {3},
|
|
pages = {034101},
|
|
author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c{c}}ois Loos and Michel Caffarel},
|
|
title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
|
|
journal = {The Journal of Chemical Physics}
|
|
}
|
|
|
|
|
|
|