312 lines
11 KiB
BibTeX
312 lines
11 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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@incollection{Sav-INC-96,
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author = {A. Savin},
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title = {On Degeneracy, Near Degeneracy and Density Functional Theory},
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booktitle = {Recent Developments of Modern Density Functional Theory},
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publisher = {Elsevier},
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address = {Amsterdam},
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editor = {J. M. Seminario},
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pages = {327-357},
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year = {1996}
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}
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@article{TouColSav-PRA-04,
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author = {J. Toulouse and F. Colonna and A. Savin},
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title = {Long-range--short-range separation of the electron-electron interaction in density-functional theory},
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publisher = {APS},
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year = {2004},
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journal = {Phys. Rev. A},
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volume = {70},
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number = {6},
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pages = {062505},
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keywords = {density functional theory; wave functions; exchange interactions (electron); electron correlations}
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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
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@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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journal = {Phys. Rev. Lett.},
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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
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@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 = {}
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}
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% CCSD(T)+PBE
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@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{g09,
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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 B. Mennucci and G. A. Petersson and H. Nakatsuji and M. Caricato and X. Li and H. P. Hratchian and A. F. Izmaylov and J. Bloino and G. Zheng and J. L. Sonnenberg 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 Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. Bearpark and J. J. Heyd and E. Brothers and K. N. Kudin and V. N. Staroverov and R. Kobayashi and J. Normand and K. Raghavachari and A. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and N. Rega and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and R. L. Martin and K. Morokuma and V. G. Zakrzewski and G. A. Voth and P. Salvador and J. J. Dannenberg and S. Dapprich and A. D. Daniels and Ö. Farkas and J. B. Foresman and J. V. Ortiz and J. Cioslowski and D. J. Fox},
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title={Gaussian 09 {R}evision {D}.01},
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note={Gaussian Inc. Wallingford CT 2009}
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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},
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Pages = {164115},
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Publisher = {AIP Publishing},
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Title = {Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations},
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Url = {http://dx.doi.org/10.1063/1.2987872},
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Volume = {129},
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Year = {2008},
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Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2987872}
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}
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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},
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publisher = {American Chemical Society},
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doi = {10.1021/acs.jctc.9b00176}
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}
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@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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@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:
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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},
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publisher = {American Institute of Physics},
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doi = {10.1063/1.5119729}
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}
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@article{Caffarel_2016,
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author = {Caffarel, Michel and Applencourt, Thomas and
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Giner, Emmanuel and Scemama, Anthony},
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title = {{Communication: Toward an improved control of the fixed-node error in quantum
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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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year = {1989},
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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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volume = {93},
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number = {4},
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pages = {2537--2545},
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year = {1990},
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month = {Aug},
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issn = {0021-9606},
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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},
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publisher = {American Institute of Physics},
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doi = {10.1063/1.4998614}
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}
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@article{Scemama_2018,
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author = {Scemama, Anthony and Garniron, Yann and
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Caffarel, Michel and Loos, Pierre-François},
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title = {{Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo:
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The Case of FeS}},
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journal = {J. Chem. Theory Comput.},
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volume = {14},
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number = {3},
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pages = {1395--1402},
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year = {2018},
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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.7b01250}
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}
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@article{Scemama_2018b,
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author = {Scemama, Anthony and Benali, Anouar and
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Jacquemin, Denis and Caffarel, Michel and Loos, Pierre-François},
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title = {{Excitation energies from diffusion Monte Carlo using selected configuration
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interaction nodes}},
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journal = {J. Chem. Phys.},
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volume = {149},
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number = {3},
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pages = {034108},
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year = {2018},
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month = {Jul},
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issn = {0021-9606},
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publisher = {American Institute of Physics},
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doi = {10.1063/1.5041327}
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}
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@article{Giner_2015,
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author = {Giner, Emmanuel and Scemama, Anthony and
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Caffarel, Michel},
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title = {{Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule
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F2 using selected configuration interaction trial wavefunctions}},
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journal = {J. Chem. Phys.},
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volume = {142},
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number = {4},
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pages = {044115},
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year = {2015},
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month = {Jan},
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issn = {0021-9606},
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publisher = {American Institute of Physics},
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doi = {10.1063/1.4905528}
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}
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@article{Coldwell_1977,
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author = {Coldwell, Robert Lynn},
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title = {{Zero Monte Carlo error or quantum mechanics is easier}},
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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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month = {Apr},
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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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