746 lines
24 KiB
BibTeX
746 lines
24 KiB
BibTeX
@article{Lev-PNAS-79,
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author = {M. Levy},
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journal = {Proc. Natl. Acad. Sci. U.S.A.},
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pages = {6062},
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year = {1979},
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volume = {76}
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}
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@article{Lie-IJQC-83,
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author = {E. H. Lieb},
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title = {},
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journal = {Int. J. Quantum Chem.},
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pages = {24},
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year = {1983},
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volume = {{24}}
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}
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@article{FraMusLupTou-JCP-15,
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author = {O. Franck and B. Mussard and E. Luppi and J. Toulouse},
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title = {Basis convergence of range-separated density-functional theory},
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journal = {J. Chem. Phys.},
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volume = {142},
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pages = {074107},
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year = {2015}
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}
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@article{GinPraFerAssSavTou-JCP-18,
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||
author = {Emmanuel Giner and Barth\'elemy Pradines and Anthony Fert\'e and Roland Assaraf and Andreas Savin and Julien Toulouse},
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||
title = {Curing basis-set convergence of wave-function theory using
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density-functional theory: A systematically improvable approach},
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journal = {J. Chem. Phys.},
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volume = {149},
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pages = {194301},
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year = {2018}
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||
}
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||
|
||
%PBE functional
|
||
@article{PerBurErn-PRL-96,
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||
author = {J. P. Perdew and K. Burke and M. Ernzerhof},
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title = {Generalized Gradient Approximation Made Simple},
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pages = {3865},
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year = {1996},
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volume = {77}
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}
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@article{GolWerStoLeiGorSav-CP-06,
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author = {E. Goll and H.-J. Werner and H. Stoll and T. Leininger and P. Gori-Giorgi and A. Savin},
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journal = {Chem. Phys.},
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volume = {329},
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pages = {276},
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||
year = {2006}
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||
}
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||
|
||
%Beyond LDA for short-range functionals
|
||
@article{TouColSav-JCP-05,
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||
author = {J. Toulouse and F. Colonna and A. Savin},
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title = {Short-range exchange and correlation energy density functionals: Beyond the local-density approximation},
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journal = {J. Chem. Phys.},
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volume = {122},
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pages = {014110},
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year = {2005},
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||
note = {}
|
||
}
|
||
|
||
% CCSD(T)+PBE
|
||
@article{GolWerSto-PCCP-05,
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author = {Erich Goll and Hans-Joachim Werner and Hermann Stoll},
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journal = {Phys. Chem. Chem. Phys.},
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volume = {7},
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pages = {3917},
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year = {2005}
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}
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@misc{g16,
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author={M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and G. A. Petersson and H. Nakatsuji and X. Li and M. Caricato and A. V. Marenich and J. Bloino and B. G. Janesko and R. Gomperts and B. Mennucci and H. P. Hratchian and J. V. Ortiz and A. F. Izmaylov and J. L. Sonnenberg and D. Williams-Young and F. Ding and F. Lipparini and F. Egidi and J. Goings and B. Peng and A. Petrone and T. Henderson and D. Ranasinghe and V. G. Zakrzewski and J. Gao and N. Rega and G. Zheng and W. Liang and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and K. Throssell and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. J. Bearpark and J. J. Heyd and E. N. Brothers and K. N. Kudin and V. N. Staroverov and T. A. Keith and R. Kobayashi and J. Normand and K. Raghavachari and A. P. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and J. M. Millam and M. Klene and C. Adamo and R. Cammi and J. W. Ochterski and R. L. Martin and K. Morokuma and O. Farkas and J. B. Foresman and D. J. Fox},
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title={Gaussian˜16 {R}evision {C}.01},
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year={2016},
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note={Gaussian Inc. Wallingford CT}
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||
}
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||
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||
@article{Burkatzki_2008,
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||
Author = {Burkatzki, M. and Filippi, Claudia and Dolg, M.},
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||
Doi = {10.1063/1.2987872},
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Issn = {1089-7690},
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Journal = {The Journal of Chemical Physics},
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||
Month = {Oct},
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||
Number = {16},
|
||
Pages = {164115},
|
||
Publisher = {AIP Publishing},
|
||
Title = {Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations},
|
||
Url = {http://dx.doi.org/10.1063/1.2987872},
|
||
Volume = {129},
|
||
Year = {2008},
|
||
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2987872}
|
||
}
|
||
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||
@article{Garniron_2019,
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||
author = {Garniron, Yann and Applencourt, Thomas and
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Gasperich, Kevin and Benali, Anouar and Ferté, Anthony and
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Paquier, Julien and Pradines, Barthélémy and Assaraf, Roland and Reinhardt, Peter and
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||
Toulouse, Julien and Barbaresco, Pierrette and Renon, Nicolas and
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||
David, Grégoire and Malrieu, Jean-Paul and Véril, Mickaël and
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||
Caffarel, Michel and Loos, Pierre-François and Giner, Emmanuel and
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||
Scemama, Anthony},
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||
title = {{Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs}},
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||
journal = {J. Chem. Theory Comput.},
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||
volume = {15},
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||
number = {6},
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||
pages = {3591--3609},
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||
year = {2019},
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||
month = {Jun},
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||
issn = {1549-9618},
|
||
publisher = {American Chemical Society},
|
||
doi = {10.1021/acs.jctc.9b00176}
|
||
}
|
||
|
||
@article{Scemama_2013,
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||
author = {Scemama, Anthony and Caffarel, Michel and
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||
Oseret, Emmanuel and Jalby, William},
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||
title = {{Quantum Monte Carlo for large chemical systems: Implementing efficient strategies
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||
for petascale platforms and beyond}},
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journal = {J. Comput. Chem.},
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||
volume = {34},
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number = {11},
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pages = {938--951},
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year = {2013},
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month = {Apr},
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issn = {0192-8651},
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publisher = {John Wiley {\&} Sons, Ltd},
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||
doi = {10.1002/jcc.23216}
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||
}
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||
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||
@article{Zen_2019,
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||
author = {Zen, Andrea and Brandenburg, Jan Gerit and
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||
Michaelides, Angelos and Alfé, Dario},
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||
title = {{A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials:
|
||
Improving reproducibility and reducing the trial-wave-function bias}},
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||
journal = {J. Chem. Phys.},
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||
volume = {151},
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||
number = {13},
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||
pages = {134105},
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||
year = {2019},
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||
month = {Oct},
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||
issn = {0021-9606},
|
||
publisher = {American Institute of Physics},
|
||
doi = {10.1063/1.5119729}
|
||
}
|
||
|
||
|
||
@article{Caffarel_2016,
|
||
author = {Caffarel, Michel and Applencourt, Thomas and
|
||
Giner, Emmanuel and Scemama, Anthony},
|
||
title = {{Communication: Toward an improved control of the fixed-node error in quantum
|
||
Monte Carlo: The case of the water molecule}},
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||
journal = {J. Chem. Phys.},
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||
volume = {144},
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||
number = {15},
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||
pages = {151103},
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||
year = {2016},
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month = {Apr},
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issn = {0021-9606},
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||
publisher = {American Institute of Physics},
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||
doi = {10.1063/1.4947093}
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||
}
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||
|
||
@article{Pople_1989,
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||
author = {Pople, John A. and Head-Gordon, Martin and
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||
Fox, Douglas J. and Raghavachari, Krishnan and Curtiss, Larry A.},
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title = {{Gaussian{-}1 theory: A general procedure for prediction of molecular energies}},
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journal = {J. Chem. Phys.},
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volume = {90},
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number = {10},
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pages = {5622--5629},
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month = {May},
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issn = {0021-9606},
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publisher = {American Institute of Physics},
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doi = {10.1063/1.456415}
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||
}
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||
@article{Curtiss_1990,
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||
author = {Curtiss, Larry A. and Jones, Christopher and
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Trucks, Gary W. and Raghavachari, Krishnan and Pople, John A.},
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title = {{Gaussian{-}1 theory of molecular energies for second{-}row compounds}},
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journal = {J. Chem. Phys.},
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pages = {2537--2545},
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publisher = {American Institute of Physics},
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doi = {10.1063/1.458892}
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}
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||
@article{Holmes_2017,
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||
author = {Holmes, Adam A. and Umrigar, C. J. and
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||
Sharma, Sandeep},
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||
title = {{Excited states using semistochastic heat-bath configuration interaction}},
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journal = {J. Chem. Phys.},
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volume = {147},
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number = {16},
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||
pages = {164111},
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year = {2017},
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month = {Oct},
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||
issn = {0021-9606},
|
||
publisher = {American Institute of Physics},
|
||
doi = {10.1063/1.4998614}
|
||
}
|
||
|
||
@article{Scemama_2018,
|
||
author = {Scemama, Anthony and Garniron, Yann and
|
||
Caffarel, Michel and Loos, Pierre-François},
|
||
title = {{Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo:
|
||
The Case of FeS}},
|
||
journal = {J. Chem. Theory Comput.},
|
||
volume = {14},
|
||
number = {3},
|
||
pages = {1395--1402},
|
||
year = {2018},
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||
month = {Mar},
|
||
issn = {1549-9618},
|
||
publisher = {American Chemical Society},
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||
doi = {10.1021/acs.jctc.7b01250}
|
||
}
|
||
|
||
@article{Scemama_2018b,
|
||
author = {Scemama, Anthony and Benali, Anouar and
|
||
Jacquemin, Denis and Caffarel, Michel and Loos, Pierre-François},
|
||
title = {{Excitation energies from diffusion Monte Carlo using selected configuration
|
||
interaction nodes}},
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||
journal = {J. Chem. Phys.},
|
||
volume = {149},
|
||
number = {3},
|
||
pages = {034108},
|
||
year = {2018},
|
||
month = {Jul},
|
||
issn = {0021-9606},
|
||
publisher = {American Institute of Physics},
|
||
doi = {10.1063/1.5041327}
|
||
}
|
||
|
||
@article{Giner_2015,
|
||
author = {Giner, Emmanuel and Scemama, Anthony and
|
||
Caffarel, Michel},
|
||
title = {{Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule
|
||
F2 using selected configuration interaction trial wavefunctions}},
|
||
journal = {J. Chem. Phys.},
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||
volume = {142},
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||
number = {4},
|
||
pages = {044115},
|
||
year = {2015},
|
||
month = {Jan},
|
||
issn = {0021-9606},
|
||
publisher = {American Institute of Physics},
|
||
doi = {10.1063/1.4905528}
|
||
}
|
||
|
||
@article{Coldwell_1977,
|
||
author = {Coldwell, Robert Lynn},
|
||
title = {{Zero Monte Carlo error or quantum mechanics is easier}},
|
||
journal = {Int. J. Quantum Chem.},
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volume = {12},
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||
number = {S11},
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pages = {215--222},
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year = {1977},
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month = {Jan},
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issn = {0020-7608},
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publisher = {John Wiley {\&} Sons, Ltd},
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doi = {10.1002/qua.560120826}
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}
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||
|
||
@article{Umrigar_2005,
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author = {Umrigar, C. J. and Filippi, Claudia},
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title = {{Energy and Variance Optimization of Many-Body Wave Functions}},
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journal = {Phys. Rev. Lett.},
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volume = {94},
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number = {15},
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pages = {150201},
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year = {2005},
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issn = {1079-7114},
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publisher = {American Physical Society},
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doi = {10.1103/PhysRevLett.94.150201}
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}
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@article{Huron_1973,
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author = {Huron, B. and Malrieu, J. P. and Rancurel, P.},
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title = {{Iterative perturbation calculations of ground and excited state energies
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from multiconfigurational zeroth{-}order wavefunctions}},
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journal = {J. Chem. Phys.},
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volume = {58},
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number = {12},
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pages = {5745--5759},
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year = {1973},
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month = {Jun},
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issn = {0021-9606},
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publisher = {American Institute of Physics},
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doi = {10.1063/1.1679199}
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}
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@article{Davidson_1975,
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author = {Davidson, Ernest R.},
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title = {{The iterative calculation of a few of the lowest eigenvalues and corresponding
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eigenvectors of large real-symmetric matrices}},
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volume = {17},
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doi = {10.1016/0021-9991(75)90065-0}
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}
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@article{Booth_2009,
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author = {Booth, George H. and Thom, Alex J. W. and
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Alavi, Ali},
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title = {{Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation
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in Slater determinant space}},
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journal = {J. Chem. Phys.},
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volume = {131},
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publisher = {American Institute of Physics},
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doi = {10.1063/1.3193710}
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}
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@article{Holmes_2016,
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author = {Holmes, Adam A. and Changlani, Hitesh J. and
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Umrigar, C. J.},
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title = {{Efficient Heat-Bath Sampling in Fock Space}},
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journal = {J. Chem. Theory Comput.},
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number = {4},
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pages = {1561--1571},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jctc.5b01170}
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}
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@article{Giner_2013,
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author = {Giner Emmanuel and Scemama Anthony and
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Caffarel Michel},
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title = {{Using perturbatively selected configuration interaction in quantum Monte
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Carlo calculations}},
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journal = {Can. J. Chem.},
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year = {2013},
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month = {Apr},
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publisher = {NRC Research Press},
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}
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@article{Bender_1969,
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author = {Bender, Charles F. and Davidson, Ernest R.},
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title = {{Studies in Configuration Interaction: The First-Row Diatomic Hydrides}},
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doi = {10.1103/PhysRev.183.23}
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}
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@article{Buenker_1974,
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author = {Buenker, Robert J. and Peyerimhoff, Sigrid D.},
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title = {{Individualized configuration selection in CI calculations with subsequent
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energy extrapolation}},
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journal = {Theor. Chim. Acta},
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volume = {35},
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}
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@article{Abrams_2005,
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author = {Abrams, Micah L. and Sherrill, C. David},
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title = {{Important configurations in configuration interaction and coupled-cluster
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wave functions}},
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publisher = {North-Holland},
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doi = {10.1016/j.cplett.2005.06.107}
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}
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@article{Bytautas_2009,
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author = {Bytautas, Laimutis and Ruedenberg, Klaus},
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title = {{A priori identification of configurational deadwood}},
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}
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@article{Roth_2009,
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author = {Roth, Robert},
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title = {{Importance truncation for large-scale configuration interaction approaches}},
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}
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@article{Knowles_2015,
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author = {Knowles, Peter J.},
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title = {{Compressive sampling in configuration interaction wavefunctions}},
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}
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@article{Liu_2016,
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author = {Liu, Wenjian and Hoffmann, Mark R.},
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title = {{iCI: Iterative CI toward full CI}},
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journal = {J. Chem. Theory Comput.},
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volume = {12},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jctc.5b01099}
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}
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@article{Abraham_2020,
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author = {Abraham, Vibin and Mayhall, Nicholas J.},
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title = {{Selected Configuration Interaction in a Basis of Cluster State Tensor Products}},
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journal = {arXiv},
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year = {2020},
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month = {Feb},
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eprint = {2002.03107},
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url = {https://arxiv.org/abs/2002.03107v2}
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}
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|
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