2020-08-02 17:50:00 +02:00
%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
2020-08-03 22:17:18 +02:00
%% Created for Pierre-Francois Loos at 2020-08-03 21:30:38 +0200
2020-08-02 17:50:00 +02:00
%% Saved with string encoding Unicode (UTF-8)
2020-08-03 22:17:18 +02:00
@article { Schrodinger_1926 ,
Author = {Schr\"odinger, Erwin},
Date-Added = {2020-08-03 21:29:29 +0200},
Date-Modified = {2020-08-03 21:30:36 +0200},
Doi = {10.1103/PhysRev.28.1049},
Journal = {Phys. Rev.},
Pages = {1049--1070},
Title = {An Undulatory Theory of the Mechanics of Atoms and Molecules},
Volume = {28},
Year = {1926}}
2020-08-02 18:19:44 +02:00
@article { Evangelista_2014 ,
Author = {Evangelista, Francesco A.},
Date-Added = {2020-08-02 18:18:29 +0200},
Date-Modified = {2020-08-02 18:18:29 +0200},
Doi = {10.1063/1.4869192},
Issn = {1089-7690},
Journal = {J. Chem. Phys.},
Month = {Mar},
Number = {12},
Pages = {124114},
Publisher = {AIP Publishing},
Title = {Adaptive multiconfigurational wave functions},
Url = {http://dx.doi.org/10.1063/1.4869192},
Volume = {140},
Year = {2014},
Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4869192}}
@article { Schriber_2016 ,
Author = {Schriber, Jeffrey B. and Evangelista, Francesco A.},
Date-Added = {2020-08-02 18:18:29 +0200},
Date-Modified = {2020-08-02 18:18:29 +0200},
Doi = {10.1063/1.4948308},
File = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/XR99ZTDH/Schriber and Evangelista - 2016 - Communication An adaptive configuration interacti.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/6KITP3BL/1.html:text/html},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = apr,
Number = {16},
Pages = {161106},
Shorttitle = {Communication},
Title = {Communication: {An} adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy},
Url = {http://aip.scitation.org/doi/abs/10.1063/1.4948308},
Urldate = {2017-11-17},
Volume = {144},
Year = {2016},
Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.4948308},
Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4948308}}
@article { Schriber_2017 ,
Author = {Schriber, Jeffrey B. and Evangelista, Francesco A.},
Date-Added = {2020-08-02 18:18:29 +0200},
Date-Modified = {2020-08-02 18:18:29 +0200},
Doi = {10.1021/acs.jctc.7b00725},
Journal = {J. Chem. Theory Comput.},
Month = {Oct},
Publisher = {American Chemical Society},
Title = {{Adaptive Configuration Interaction for Computing Challenging Electronic Excited States with Tunable Accuracy}},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00725}}
@article { Evangelisti_1983 ,
Author = {Stefano Evangelisti and Jean-Pierre Daudey and Jean-Paul Malrieu},
Date-Added = {2020-08-02 18:18:19 +0200},
Date-Modified = {2020-08-02 18:18:19 +0200},
Doi = {10.1016/0301-0104(83)85011-3},
Journal = {Chemical Physics},
Month = {feb},
Number = {1},
Pages = {91--102},
Publisher = {Elsevier {BV}},
Title = {Convergence of an improved {CIPSI} algorithm},
Url = {https://doi.org/10.1016%2F0301-0104%2883%2985011-3},
Volume = {75},
Year = 1983,
Bdsk-Url-1 = {https://doi.org/10.1016%2F0301-0104%2883%2985011-3},
Bdsk-Url-2 = {https://doi.org/10.1016/0301-0104(83)85011-3}}
@article { Tenno_2017 ,
Author = {Seiichiro L. Ten-no},
Date-Added = {2020-08-02 18:17:06 +0200},
Date-Modified = {2020-08-02 18:17:06 +0200},
Doi = {10.1063/1.5003222},
Journal = {J. Chem. Phys.},
Month = {dec},
Number = {24},
Pages = {244107},
Publisher = {{AIP} Publishing},
Title = {Multi-state effective Hamiltonian and size-consistency corrections in stochastic configuration interactions},
Url = {https://doi.org/10.1063%2F1.5003222},
Volume = {147},
Year = 2017,
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.5003222},
Bdsk-Url-2 = {https://doi.org/10.1063/1.5003222}}
@article { Booth_2009 ,
Author = {George H. Booth and Alex J. W. Thom and Ali Alavi},
Date-Added = {2020-08-02 18:14:42 +0200},
Date-Modified = {2020-08-02 18:14:42 +0200},
Doi = {10.1063/1.3193710},
Journal = {J. Chem. Phys.},
Number = {5},
Pages = {054106},
Publisher = {{AIP} Publishing},
Title = {Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space},
Url = {https://doi.org/10.1063%2F1.3193710},
Volume = {131},
Year = 2009,
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.3193710},
Bdsk-Url-2 = {https://doi.org/10.1063/1.3193710}}
@article { Booth_2010 ,
Author = {George H. Booth and Ali Alavi},
Date-Added = {2020-08-02 18:14:42 +0200},
Date-Modified = {2020-08-02 18:14:42 +0200},
Doi = {10.1063/1.3407895},
Journal = {J. Chem. Phys.},
Month = {may},
Number = {17},
Pages = {174104},
Publisher = {{AIP} Publishing},
Title = {Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials},
Url = {https://doi.org/10.1063%2F1.3407895},
Volume = {132},
Year = 2010,
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.3407895},
Bdsk-Url-2 = {https://doi.org/10.1063/1.3407895}}
@article { Cleland_2010 ,
Author = {Deidre Cleland and George H. Booth and Ali Alavi},
Date-Added = {2020-08-02 18:14:42 +0200},
Date-Modified = {2020-08-02 18:14:42 +0200},
Doi = {10.1063/1.3302277},
Journal = {J. Chem. Phys.},
Month = {jan},
Number = {4},
Pages = {041103},
Publisher = {{AIP} Publishing},
Title = {Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo},
Url = {https://doi.org/10.1063%2F1.3302277},
Volume = {132},
Year = 2010,
Bdsk-Url-1 = {https://doi.org/10.1063%2F1.3302277},
Bdsk-Url-2 = {https://doi.org/10.1063/1.3302277}}
2020-08-02 17:50:00 +02:00
@article { Garniron_2018 ,
Author = {Y. Garniron and A. Scemama and E. Giner and M. Caffarel and P. F. Loos},
Date-Added = {2020-08-02 17:40:11 +0200},
Date-Modified = {2020-08-02 17:40:11 +0200},
Journal = {J. Chem. Phys.},
Pages = {064103},
Title = {Selected Configuration Interaction Dressed by Perturbation},
Volume = {149},
Year = {2018}}
@article { Loos_2018a ,
Author = {P. F. Loos and A. Scemama and A. Blondel and Y. Garniron and M. Caffarel and D. Jacquemin},
Date-Added = {2020-08-02 17:39:54 +0200},
Date-Modified = {2020-08-02 17:39:54 +0200},
Doi = {10.1021/acs.jctc.8b00406},
Journal = {J. Chem. Theory Comput.},
Pages = {4360},
Title = {A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00406}}
@article { Loos_2019 ,
Author = {Loos, Pierre-Fran{\c c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
Date-Added = {2020-08-02 17:39:50 +0200},
Date-Modified = {2020-08-02 17:39:50 +0200},
Doi = {10.1021/acs.jctc.8b01205},
Journal = {J. Chem. Theory Comput.},
Number = {3},
Pages = {1939--1956},
Title = {Reference Energies for Double Excitations},
Volume = {15},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}}
@article { Loos_2020a ,
Author = {P. F. Loos and A. Scemama and D. Jacquemin},
Date-Added = {2020-08-02 17:37:34 +0200},
Date-Modified = {2020-08-02 17:37:34 +0200},
Journal = {J. Phys. Chem. Lett.},
Pages = {submitted},
Title = {The Quest for Highly-Accurate Excitation Energies: a Computational Perspective},
Year = {2020}}
@article { Loos_2020b ,
Author = {P. F. Loos and F. Lipparini and M. Boggio-Pasqua and A. Scemama and D. Jacquemin},
Date-Added = {2020-08-02 17:37:29 +0200},
Date-Modified = {2020-08-02 17:37:29 +0200},
Doi = {10.1021/acs.jctc.9b01216},
Journal = {J. Chem. Theory Comput.},
Pages = {1711},
Title = {A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules,},
Volume = {16},
Year = {2020},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b01216}}
@article { Loos_2020c ,
Author = {P. F. Loos and A. Scemama and M. Boggio-Pasqua and D. Jacquemin},
Date-Added = {2020-08-02 17:37:29 +0200},
Date-Modified = {2020-08-02 17:37:29 +0200},
Doi = {10.1021/acs.jctc.0c00227},
Journal = {J. Chem. Theory Comput.},
Pages = {3720--3736},
Title = {A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals},
Volume = {16},
Year = {2020},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b01216}}
@article { Chien_2018 ,
Author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.},
Date-Added = {2020-08-02 17:36:33 +0200},
Date-Modified = {2020-08-02 17:36:33 +0200},
Doi = {10.1021/acs.jpca.8b01554},
File = {/Users/loos/Zotero/storage/J96RZ7JP/Chien et al. - 2018 - Excited States of Methylene, Polyenes, and Ozone f.pdf},
Issn = {1089-5639, 1520-5215},
Journal = {J. Phys. Chem. A},
Month = mar,
Number = {10},
Pages = {2714--2722},
Title = {Excited {{States}} of {{Methylene}}, {{Polyenes}}, and {{Ozone}} from {{Heat}}-{{Bath Configuration Interaction}}},
Volume = {122},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.8b01554}}
@article { Blunt_2015 ,
Author = {Blunt, N. S. and Smart, Simon D. and Booth, George H. and Alavi, Ali},
Date-Added = {2020-08-02 17:35:58 +0200},
Date-Modified = {2020-08-02 17:35:58 +0200},
Doi = {10.1063/1.4932595},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = oct,
Number = {13},
Pages = {134117},
Title = {An Excited-State Approach within Full Configuration Interaction Quantum {{Monte Carlo}}},
Volume = {143},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4932595}}
@article { Booth_2011 ,
Author = {Booth, George H. and Cleland, Deidre and Thom, Alex J. W. and Alavi, Ali},
Date-Added = {2020-08-02 17:35:58 +0200},
Date-Modified = {2020-08-02 17:35:58 +0200},
Doi = {10.1063/1.3624383},
Issn = {0021-9606, 1089-7690},
Journal = {J. Chem. Phys.},
Month = aug,
Number = {8},
Pages = {084104},
Shorttitle = {Breaking the Carbon Dimer},
Title = {Breaking the Carbon Dimer: {{The}} Challenges of Multiple Bond Dissociation with Full Configuration Interaction Quantum {{Monte Carlo}} Methods},
Volume = {135},
Year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3624383}}
@article { Sharma_2017 ,
Author = {Sharma, Sandeep and Holmes, Adam A. and Jeanmairet, Guillaume and Alavi, Ali and Umrigar, C. J.},
Date-Added = {2020-08-02 17:35:54 +0200},
Date-Modified = {2020-08-02 17:35:54 +0200},
Doi = {10.1021/acs.jctc.6b01028},
Issn = {1549-9626},
Journal = {J. Chem. Theory Comput.},
Month = {Mar},
Number = {4},
Pages = {1595--1604},
Publisher = {American Chemical Society (ACS)},
Title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
Url = {http://dx.doi.org/10.1021/acs.jctc.6b01028},
Volume = {13},
Year = {2017},
Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b01028}}
@article { Daday_2012 ,
Author = {Daday, Csaba and Smart, Simon and Booth, George H. and Alavi, Ali and Filippi, Claudia},
Date-Added = {2020-08-02 17:35:32 +0200},
Date-Modified = {2020-08-02 17:35:32 +0200},
Doi = {10.1021/ct300486d},
File = {/Users/loos/Zotero/storage/APCJKTM8/Daday et al. - 2012 - Full Configuration Interaction Excitations of Ethe.pdf},
Issn = {1549-9618, 1549-9626},
Journal = {J. Chem. Theory. Comput.},
Month = nov,
Number = {11},
Pages = {4441-4451},
Shorttitle = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}},
Title = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}: {{Resolution}} of an {{Ancient Question}}},
Volume = {8},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1021/ct300486d}}
@article { Lev-PNAS-79 ,
Author = {M. Levy},
Journal = {Proc. Natl. Acad. Sci. U.S.A.},
Pages = {6062},
Volume = {76},
Year = {1979}}
@article { Lie-IJQC-83 ,
Author = {E. H. Lieb},
Journal = {Int. J. Quantum Chem.},
Pages = {24},
Volume = {{24}},
Year = {1983}}
@article { FraMusLupTou-JCP-15 ,
Author = {O. Franck and B. Mussard and E. Luppi and J. Toulouse},
Journal = {J. Chem. Phys.},
Pages = {074107},
Title = {Basis convergence of range-separated density-functional theory},
Volume = {142},
Year = {2015}}
@article { GinPraFerAssSavTou-JCP-18 ,
Author = {Emmanuel Giner and Barth\'elemy Pradines and Anthony Fert\'e and Roland Assaraf and Andreas Savin and Julien Toulouse},
Journal = {J. Chem. Phys.},
Pages = {194301},
Title = {Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach},
Volume = {149},
Year = {2018}}
@article { PerBurErn-PRL-96 ,
Author = {J. P. Perdew and K. Burke and M. Ernzerhof},
Journal = {Phys. Rev. Lett.},
Pages = {3865},
Title = {Generalized Gradient Approximation Made Simple},
Volume = {77},
Year = {1996}}
2020-06-24 00:14:18 +02:00
@article { GolWerStoLeiGorSav-CP-06 ,
2020-08-02 17:50:00 +02:00
Author = {E. Goll and H.-J. Werner and H. Stoll and T. Leininger and P. Gori-Giorgi and A. Savin},
Journal = {Chem. Phys.},
Pages = {276},
Volume = {329},
Year = {2006}}
@article { TouColSav-JCP-05 ,
Author = {J. Toulouse and F. Colonna and A. Savin},
Journal = {J. Chem. Phys.},
Pages = {014110},
Title = {Short-range exchange and correlation energy density functionals: Beyond the local-density approximation},
Volume = {122},
Year = {2005}}
@article { GolWerSto-PCCP-05 ,
Author = {Erich Goll and Hans-Joachim Werner and Hermann Stoll},
Journal = {Phys. Chem. Chem. Phys.},
Pages = {3917},
Volume = {7},
Year = {2005}}
2020-06-24 00:14:18 +02:00
2020-07-01 18:27:02 +02:00
@misc { g16 ,
2020-08-02 17:50:00 +02:00
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},
Note = {Gaussian Inc. Wallingford CT},
Title = {Gaussian˜ 16 {R}evision {C}.01},
Year = {2016}}
2020-06-24 00:14:18 +02:00
@article { Burkatzki_2008 ,
2020-08-02 17:50:00 +02:00
Author = {Burkatzki, M. and Filippi, Claudia and Dolg, M.},
Doi = {10.1063/1.2987872},
Issn = {1089-7690},
Journal = {The Journal of Chemical Physics},
Month = {Oct},
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}}
2020-06-24 00:14:18 +02:00
@article { Garniron_2019 ,
2020-08-02 17:50:00 +02:00
Author = {Garniron, Yann and Applencourt, Thomas and Gasperich, Kevin and Benali, Anouar and Fert{\'e}, Anthony and Paquier, Julien and Pradines, Barth{\'e}l{\'e}my and Assaraf, Roland and Reinhardt, Peter and Toulouse, Julien and Barbaresco, Pierrette and Renon, Nicolas and David, Gr{\'e}goire and Malrieu, Jean-Paul and V{\'e}ril, Micka{\"e}l and Caffarel, Michel and Loos, Pierre-Fran{\c c}ois and Giner, Emmanuel and Scemama, Anthony},
Doi = {10.1021/acs.jctc.9b00176},
Issn = {1549-9618},
Journal = {J. Chem. Theory Comput.},
Month = {Jun},
Number = {6},
Pages = {3591--3609},
Publisher = {American Chemical Society},
Title = {{Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs}},
Volume = {15},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00176}}
2020-06-24 00:14:18 +02:00
@article { Scemama_2013 ,
2020-08-02 17:50:00 +02:00
Author = {Scemama, Anthony and Caffarel, Michel and Oseret, Emmanuel and Jalby, William},
Doi = {10.1002/jcc.23216},
Issn = {0192-8651},
Journal = {J. Comput. Chem.},
Month = {Apr},
Number = {11},
Pages = {938--951},
Publisher = {John Wiley {\&} Sons, Ltd},
Title = {{Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond}},
Volume = {34},
Year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1002/jcc.23216}}
2020-06-24 00:14:18 +02:00
@article { Zen_2019 ,
2020-08-02 17:50:00 +02:00
Author = {Zen, Andrea and Brandenburg, Jan Gerit and Michaelides, Angelos and Alf{\'e}, Dario},
Doi = {10.1063/1.5119729},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = {Oct},
Number = {13},
Pages = {134105},
Publisher = {American Institute of Physics},
Title = {{A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias}},
Volume = {151},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5119729}}
2020-06-24 00:14:18 +02:00
@article { Caffarel_2016 ,
2020-08-02 17:50:00 +02:00
Author = {Caffarel, Michel and Applencourt, Thomas and Giner, Emmanuel and Scemama, Anthony},
Doi = {10.1063/1.4947093},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = {Apr},
Number = {15},
Pages = {151103},
Publisher = {American Institute of Physics},
Title = {{Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule}},
Volume = {144},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4947093}}
2020-06-24 00:14:18 +02:00
@article { Pople_1989 ,
2020-08-02 17:50:00 +02:00
Author = {Pople, John A. and Head-Gordon, Martin and Fox, Douglas J. and Raghavachari, Krishnan and Curtiss, Larry A.},
Doi = {10.1063/1.456415},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = {May},
Number = {10},
Pages = {5622--5629},
Publisher = {American Institute of Physics},
Title = {{Gaussian{-}1 theory: A general procedure for prediction of molecular energies}},
Volume = {90},
Year = {1989},
Bdsk-Url-1 = {https://doi.org/10.1063/1.456415}}
2020-06-24 00:14:18 +02:00
@article { Curtiss_1990 ,
2020-08-02 17:50:00 +02:00
Author = {Curtiss, Larry A. and Jones, Christopher and Trucks, Gary W. and Raghavachari, Krishnan and Pople, John A.},
Doi = {10.1063/1.458892},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = {Aug},
Number = {4},
Pages = {2537--2545},
Publisher = {American Institute of Physics},
Title = {{Gaussian{-}1 theory of molecular energies for second{-}row compounds}},
Volume = {93},
Year = {1990},
Bdsk-Url-1 = {https://doi.org/10.1063/1.458892}}
2020-06-24 00:14:18 +02:00
@article { Holmes_2017 ,
2020-08-02 17:50:00 +02:00
Author = {Holmes, Adam A. and Umrigar, C. J. and Sharma, Sandeep},
Doi = {10.1063/1.4998614},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = {Oct},
Number = {16},
Pages = {164111},
Publisher = {American Institute of Physics},
Title = {{Excited states using semistochastic heat-bath configuration interaction}},
Volume = {147},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4998614}}
2020-06-24 00:14:18 +02:00
@article { Scemama_2018 ,
2020-08-02 17:50:00 +02:00
Author = {Scemama, Anthony and Garniron, Yann and Caffarel, Michel and Loos, Pierre-Fran{\c c}ois},
Doi = {10.1021/acs.jctc.7b01250},
Issn = {1549-9618},
Journal = {J. Chem. Theory Comput.},
Month = {Mar},
Number = {3},
Pages = {1395--1402},
Publisher = {American Chemical Society},
Title = {{Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of FeS}},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b01250}}
2020-06-24 00:14:18 +02:00
@article { Scemama_2018b ,
2020-08-02 17:50:00 +02:00
Author = {Scemama, Anthony and Benali, Anouar and Jacquemin, Denis and Caffarel, Michel and Loos, Pierre-Fran{\c c}ois},
Doi = {10.1063/1.5041327},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {3},
Pages = {034108},
Publisher = {American Institute of Physics},
Title = {{Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes}},
Volume = {149},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5041327}}
2020-06-24 00:14:18 +02:00
@article { Giner_2015 ,
2020-08-02 17:50:00 +02:00
Author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel},
Doi = {10.1063/1.4905528},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = {Jan},
Number = {4},
Pages = {044115},
Publisher = {American Institute of Physics},
Title = {{Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions}},
Volume = {142},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4905528}}
2020-06-24 00:14:18 +02:00
@article { Coldwell_1977 ,
2020-08-02 17:50:00 +02:00
Author = {Coldwell, Robert Lynn},
Doi = {10.1002/qua.560120826},
Issn = {0020-7608},
Journal = {Int. J. Quantum Chem.},
Month = {Jan},
Number = {S11},
Pages = {215--222},
Publisher = {John Wiley {\&} Sons, Ltd},
Title = {{Zero Monte Carlo error or quantum mechanics is easier}},
Volume = {12},
Year = {1977},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.560120826}}
2020-06-24 00:14:18 +02:00
@article { Umrigar_2005 ,
2020-08-02 17:50:00 +02:00
Author = {Umrigar, C. J. and Filippi, Claudia},
Doi = {10.1103/PhysRevLett.94.150201},
Issn = {1079-7114},
Journal = {Phys. Rev. Lett.},
Month = {Apr},
Number = {15},
Pages = {150201},
Publisher = {American Physical Society},
Title = {{Energy and Variance Optimization of Many-Body Wave Functions}},
Volume = {94},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.94.150201}}
2020-06-24 00:14:18 +02:00
2020-06-25 00:08:56 +02:00
@article { Huron_1973 ,
2020-08-02 17:50:00 +02:00
Author = {Huron, B. and Malrieu, J. P. and Rancurel, P.},
Doi = {10.1063/1.1679199},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = {Jun},
Number = {12},
Pages = {5745--5759},
Publisher = {American Institute of Physics},
Title = {{Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth{-}order wavefunctions}},
Volume = {58},
Year = {1973},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1679199}}
2020-06-25 00:08:56 +02:00
@article { Davidson_1975 ,
2020-08-02 17:50:00 +02:00
Author = {Davidson, Ernest R.},
Doi = {10.1016/0021-9991(75)90065-0},
Issn = {0021-9991},
Journal = {J. Comput. Phys.},
Month = {Jan},
Number = {1},
Pages = {87--94},
Publisher = {Academic Press},
Title = {{The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices}},
Volume = {17},
Year = {1975},
Bdsk-Url-1 = {https://doi.org/10.1016/0021-9991(75)90065-0}}
2020-07-05 15:18:53 +02:00
@article { Holmes_2016 ,
2020-08-02 17:50:00 +02:00
Author = {Holmes, Adam A. and Changlani, Hitesh J. and Umrigar, C. J.},
Doi = {10.1021/acs.jctc.5b01170},
Issn = {1549-9618},
Journal = {J. Chem. Theory Comput.},
Month = {Apr},
Number = {4},
Pages = {1561--1571},
Publisher = {American Chemical Society},
Title = {{Efficient Heat-Bath Sampling in Fock Space}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b01170}}
2020-07-05 15:18:53 +02:00
@article { Giner_2013 ,
2020-08-02 17:50:00 +02:00
Author = {Giner Emmanuel and Scemama Anthony and Caffarel Michel},
Journal = {Can. J. Chem.},
Month = {Apr},
Publisher = {NRC Research Press},
Title = {{Using perturbatively selected configuration interaction in quantum Monte Carlo calculations}},
Url = {https://www.nrcresearchpress.com/doi/10.1139/cjc-2013-0017},
Year = {2013},
Bdsk-Url-1 = {https://www.nrcresearchpress.com/doi/10.1139/cjc-2013-0017}}
2020-07-05 15:18:53 +02:00
@article { Bender_1969 ,
2020-08-02 17:50:00 +02:00
Author = {Bender, Charles F. and Davidson, Ernest R.},
Doi = {10.1103/PhysRev.183.23},
Issn = {1536-6065},
Journal = {Phys. Rev.},
Month = {Jul},
Number = {1},
Pages = {23--30},
Publisher = {American Physical Society},
Title = {{Studies in Configuration Interaction: The First-Row Diatomic Hydrides}},
Volume = {183},
Year = {1969},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.183.23}}
2020-07-05 15:18:53 +02:00
@article { Buenker_1974 ,
2020-08-02 17:50:00 +02:00
Author = {Buenker, Robert J. and Peyerimhoff, Sigrid D.},
Doi = {10.1007/BF02394557},
Issn = {1432-2234},
Journal = {Theor. Chim. Acta},
Month = {Aug},
Number = {1},
Pages = {33--58},
Publisher = {Springer-Verlag},
Title = {{Individualized configuration selection in CI calculations with subsequent energy extrapolation}},
Volume = {35},
Year = {1974},
Bdsk-Url-1 = {https://doi.org/10.1007/BF02394557}}
2020-07-05 15:18:53 +02:00
@article { Abrams_2005 ,
2020-08-02 17:50:00 +02:00
Author = {Abrams, Micah L. and Sherrill, C. David},
Doi = {10.1016/j.cplett.2005.06.107},
Issn = {0009-2614},
Journal = {Chem. Phys. Lett.},
Month = {Aug},
Number = {1},
Pages = {121--124},
Publisher = {North-Holland},
Title = {{Important configurations in configuration interaction and coupled-cluster wave functions}},
Volume = {412},
Year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2005.06.107}}
2020-07-05 15:18:53 +02:00
@article { Bytautas_2009 ,
2020-08-02 17:50:00 +02:00
Author = {Bytautas, Laimutis and Ruedenberg, Klaus},
Doi = {10.1016/j.chemphys.2008.11.021},
Issn = {0301-0104},
Journal = {Chem. Phys.},
Month = {Feb},
Number = {1},
Pages = {64--75},
Publisher = {North-Holland},
Title = {{A priori identification of configurational deadwood}},
Volume = {356},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2008.11.021}}
2020-07-05 15:18:53 +02:00
@article { Roth_2009 ,
2020-08-02 17:50:00 +02:00
Author = {Roth, Robert},
Doi = {10.1103/PhysRevC.79.064324},
Issn = {2469-9993},
Journal = {Phys. Rev. C},
Month = {Jun},
Number = {6},
Pages = {064324},
Publisher = {American Physical Society},
Title = {{Importance truncation for large-scale configuration interaction approaches}},
Volume = {79},
Year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevC.79.064324}}
2020-07-05 15:18:53 +02:00
@article { Knowles_2015 ,
2020-08-02 17:50:00 +02:00
Author = {Knowles, Peter J.},
Doi = {10.1080/00268976.2014.1003621},
Issn = {0026-8976},
Journal = {Mol. Phys.},
Month = {Jul},
Number = {13-14},
Pages = {1655--1660},
Publisher = {Taylor {\&} Francis},
Title = {{Compressive sampling in configuration interaction wavefunctions}},
Volume = {113},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2014.1003621}}
2020-07-05 15:18:53 +02:00
@article { Liu_2016 ,
2020-08-02 17:50:00 +02:00
Author = {Liu, Wenjian and Hoffmann, Mark R.},
Doi = {10.1021/acs.jctc.5b01099},
Issn = {1549-9618},
Journal = {J. Chem. Theory Comput.},
Month = {Mar},
Number = {3},
Pages = {1169--1178},
Publisher = {American Chemical Society},
Title = {{iCI: Iterative CI toward full CI}},
Volume = {12},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b01099}}
2020-07-05 15:18:53 +02:00
@article { Abraham_2020 ,
2020-08-02 17:50:00 +02:00
Author = {Abraham, Vibin and Mayhall, Nicholas J.},
Eprint = {2002.03107},
Journal = {arXiv},
Month = {Feb},
Title = {{Selected Configuration Interaction in a Basis of Cluster State Tensor Products}},
Url = {https://arxiv.org/abs/2002.03107v2},
Year = {2020},
Bdsk-Url-1 = {https://arxiv.org/abs/2002.03107v2}}
2020-07-06 16:42:50 +02:00
@article { Per_2012 ,
2020-08-02 17:50:00 +02:00
Author = {Per, Manolo C. and Walker, Kelly A. and Russo, Salvy P.},
Doi = {10.1021/ct200828s},
Issn = {1549-9618},
Journal = {J. Chem. Theory Comput.},
Month = {Jul},
Number = {7},
Pages = {2255--2259},
Publisher = {American Chemical Society},
Title = {{How Important is Orbital Choice in Single-Determinant Diffusion Quantum Monte Carlo Calculations?}},
Volume = {8},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1021/ct200828s}}
2020-07-06 16:42:50 +02:00
@article { Petruzielo_2012 ,
2020-08-02 17:50:00 +02:00
Author = {Petruzielo, F. R. and Toulouse, Julien and Umrigar, C. J.},
Doi = {10.1063/1.3697846},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = {Mar},
Number = {12},
Pages = {124116},
Publisher = {American Institute of Physics},
Title = {{Approaching chemical accuracy with quantum Monte Carlo}},
Volume = {136},
Year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3697846}}
2020-07-06 16:42:50 +02:00
@misc { Caffarel_2016_2 ,
2020-08-02 17:50:00 +02:00
Journal = {ACS Symp. Ser.},
Month = {Jan},
Note = {[Online; accessed 6. Jul. 2020]},
Title = {{Recent Progress in Quantum Monte Carlo}},
Url = {https://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
Year = {2016},
Bdsk-Url-1 = {https://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002}}
2020-07-06 16:42:50 +02:00
@article { Giner_2016 ,
2020-08-02 17:50:00 +02:00
Author = {Giner, Emmanuel and Assaraf, Roland and Toulouse, Julien},
Doi = {10.1080/00268976.2016.1149630},
Issn = {0026-8976},
Journal = {Mol. Phys.},
Month = {Apr},
Number = {7-8},
Pages = {910--920},
Publisher = {Taylor {\&} Francis},
Title = {{Quantum Monte Carlo with reoptimised perturbatively selected configuration-interaction wave functions}},
Volume = {114},
Year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2016.1149630}}
2020-07-06 16:42:50 +02:00
@article { Dash_2019 ,
2020-08-02 17:50:00 +02:00
Author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
Doi = {10.1021/acs.jctc.9b00476},
Issn = {1549-9618},
Journal = {J. Chem. Theory Comput.},
Month = {Sep},
Number = {9},
Pages = {4896--4906},
Publisher = {American Chemical Society},
Title = {{Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries}},
Volume = {15},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00476}}
2020-07-06 16:42:50 +02:00
@article { Dash_2018 ,
2020-08-02 17:50:00 +02:00
Author = {Dash, Monika and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
Doi = {10.1021/acs.jctc.8b00393},
Issn = {1549-9618},
Journal = {J. Chem. Theory Comput.},
Month = {Aug},
Number = {8},
Pages = {4176--4182},
Publisher = {American Chemical Society},
Title = {{Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo}},
Volume = {14},
Year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00393}}
2020-07-06 16:42:50 +02:00
@article { Wang_2019 ,
2020-08-02 17:50:00 +02:00
Author = {Wang, Ting and Zhou, Xiaojun and Wang, Fan},
Doi = {10.1021/acs.jpca.9b01933},
Issn = {1089-5639},
Journal = {J. Phys. Chem. A},
Month = {May},
Number = {17},
Pages = {3809--3817},
Publisher = {American Chemical Society},
Title = {{Performance of the Diffusion Quantum Monte Carlo Method with a Single-Slater-Jastrow Trial Wavefunction Using Natural Orbitals and Density Functional Theory Orbitals on Atomization Energies of the Gaussian-2 Set}},
Volume = {123},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.9b01933}}
2020-07-20 10:23:39 +02:00
@article { Dubecky_2014 ,
2020-08-02 17:50:00 +02:00
Author = {Dubeck{\'y}, Mat{\'u}{\v s} and Derian, Ren{\'e} and Jure{\v c}ka, Petr and Mitas, Lubos and Hobza, Pavel and Otyepka, Michal},
Doi = {10.1039/C4CP02093F},
Issn = {1463-9084},
Journal = {Phys. Chem. Chem. Phys.},
Month = {Sep},
Number = {38},
Pages = {20915--20923},
Publisher = {The Royal Society of Chemistry},
Title = {{Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy}},
Volume = {16},
Year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1039/C4CP02093F}}
2020-07-20 10:23:39 +02:00
@article { Grossman_2002 ,
2020-08-02 17:50:00 +02:00
Author = {Grossman, Jeffrey C.},
Doi = {10.1063/1.1487829},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {4},
Pages = {1434--1440},
Publisher = {American Institute of Physics},
Title = {{Benchmark quantum Monte Carlo calculations}},
Volume = {117},
Year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1487829}}
2020-07-22 18:12:52 +02:00
@article { Ludovicy_2019 ,
2020-08-02 17:50:00 +02:00
Author = {Ludovicy, Jil and Mood, Kaveh Haghighi and L{\"u}chow, Arne},
Doi = {10.1021/acs.jctc.9b00241},
Issn = {1549-9618},
Journal = {J. Chem. Theory Comput.},
Month = {Oct},
Number = {10},
Pages = {5221--5229},
Publisher = {American Chemical Society},
Title = {{Full Wave Function Optimization with Quantum Monte Carlo{---}A Study of the Dissociation Energies of ZnO, FeO, FeH, and CrS}},
Volume = {15},
Year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00241}}
2020-07-22 18:12:52 +02:00
@article { HaghighiMood_2017 ,
2020-08-02 17:50:00 +02:00
Author = {Haghighi Mood, Kaveh and L{\"u}chow, Arne},
Doi = {10.1021/acs.jpca.7b05798},
Issn = {1089-5639},
Journal = {J. Phys. Chem. A},
Month = {Aug},
Number = {32},
Pages = {6165--6171},
Publisher = {American Chemical Society},
Title = {{Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS}},
Volume = {121},
Year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.7b05798}}
2020-07-22 18:12:52 +02:00
@article { Scemama_2006 ,
2020-08-02 17:50:00 +02:00
Author = {Scemama, Anthony and Filippi, Claudia},
Doi = {10.1103/PhysRevB.73.241101},
Issn = {2469-9969},
Journal = {Phys. Rev. B},
Month = {Jun},
Number = {24},
Pages = {241101},
Publisher = {American Physical Society},
Title = {{Simple and efficient approach to the optimization of correlated wave functions}},
Volume = {73},
Year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.73.241101}}
2020-07-22 18:12:52 +02:00
@article { Filippi_2000 ,
2020-08-02 17:50:00 +02:00
Author = {Filippi, Claudia and Fahy, Stephen},
Doi = {10.1063/1.480507},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = {Feb},
Number = {8},
Pages = {3523--3531},
Publisher = {American Institute of Physics},
Title = {{Optimal orbitals from energy fluctuations in correlated wave functions}},
Volume = {112},
Year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1063/1.480507}}
2020-07-22 21:27:50 +02:00
@article { Savin_1996 ,
2020-08-02 17:50:00 +02:00
Author = {Savin, A.},
Doi = {10.1016/S1380-7323(96)80091-4},
Issn = {1380-7323},
Journal = {Theoretical and Computational Chemistry},
Month = {Jan},
Pages = {327--357},
Publisher = {Elsevier},
Title = {{On degeneracy, near-degeneracy and density functional theory}},
Volume = {4},
Year = {1996},
Bdsk-Url-1 = {https://doi.org/10.1016/S1380-7323(96)80091-4}}
2020-07-22 21:27:50 +02:00
@article { Toulouse_2004 ,
2020-08-02 17:50:00 +02:00
Author = {Toulouse, Julien and Colonna, Fran{\c c}ois and Savin, Andreas},
Doi = {10.1103/PhysRevA.70.062505},
Issn = {2469-9934},
Journal = {Phys. Rev. A},
Month = {Dec},
Number = {6},
Pages = {062505},
Publisher = {American Physical Society},
Title = {{Long-range--short-range separation of the electron-electron interaction in density-functional theory}},
Volume = {70},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.70.062505}}
2020-07-30 18:41:57 +02:00
@misc { Scemama_2015 ,
2020-08-02 17:50:00 +02:00
Author = {Scemama, Anthony and Giner, Emmanuel and Applencourt, Thomas and Caffarel, Michel},
Doi = {10.13140/RG.2.1.3187.9766},
Howpublished = {Pacifichem, Advances in Quantum Monte Carlo},
Month = {Dec},
Title = {{QMC using very large configuration interaction-type expansions}},
Year = {2015},
Bdsk-Url-1 = {https://doi.org/10.13140/RG.2.1.3187.9766}}
2020-07-30 18:41:57 +02:00
@article { Tenno_2004 ,
2020-08-02 17:50:00 +02:00
Author = {Ten-no, Seiichiro},
Doi = {10.1063/1.1757439},
Issn = {0021-9606},
Journal = {J. Chem. Phys.},
Month = {Jul},
Number = {1},
Pages = {117--129},
Publisher = {American Institute of Physics},
Title = {{Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures}},
Volume = {121},
Year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1757439}}
2020-07-31 18:01:42 +02:00
@article { Applencourt_2018 ,
2020-08-02 17:50:00 +02:00
Author = {Applencourt, Thomas and Gasperich, Kevin and Scemama, Anthony},
Eprint = {1812.06902},
Journal = {arXiv},
Month = {Dec},
Title = {{Spin adaptation with determinant-based selected configuration interaction}},
Url = {https://arxiv.org/abs/1812.06902v1},
Year = {2018},
Bdsk-Url-1 = {https://arxiv.org/abs/1812.06902v1}}
2020-08-03 17:45:32 +02:00
@software { qp2_2020 ,
2020-08-03 22:17:18 +02:00
Author = {Anthony Scemama and Emmanuel Giner and Anouar Benali and Thomas Applencourt and Kevin Gasperich},
Doi = {10.5281/zenodo.3677565},
Month = feb,
Publisher = {Zenodo},
Title = {QuantumPackage/qp2: Version 2.1.2},
Url = {https://doi.org/10.5281/zenodo.3677565},
Version = {2.1.2},
Year = 2020,
Bdsk-Url-1 = {https://doi.org/10.5281/zenodo.3677565}}