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@article { Zhang_2003 ,
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author = {Zhang, Shiwei and Krakauer, Henry},
doi = {10.1103/PhysRevLett.90.136401},
issue = {13},
journal = {Phys. Rev. Lett.},
month = {Apr},
numpages = {4},
pages = {136401},
publisher = {American Physical Society},
title = {Quantum Monte Carlo Method using Phase-Free Random Walks with Slater Determinants},
url = {https://link.aps.org/doi/10.1103/PhysRevLett.90.136401},
volume = {90},
year = {2003},
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.90.136401},
bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.90.136401}}
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@article { Cleland_2010 ,
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author = {Cleland,Deidre and Booth,George H. and Alavi,Ali},
doi = {10.1063/1.3302277},
eprint = {https://doi.org/10.1063/1.3302277},
journal = {The Journal of Chemical Physics},
number = {4},
pages = {041103},
title = {Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo},
url = {https://doi.org/10.1063/1.3302277},
volume = {132},
year = {2010},
bdsk-url-1 = {https://doi.org/10.1063/1.3302277}}
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@article { Chan_2011 ,
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abstract = { The density matrix renormalization group is a method that is useful for describing molecules that have strongly correlated electrons. Here we provide a pedagogical overview of the basic challenges of strong correlation, how the density matrix renormalization group works, a survey of its existing applications to molecular problems, and some thoughts on the future of the method. },
author = {Chan, Garnet Kin-Lic and Sharma, Sandeep},
doi = {10.1146/annurev-physchem-032210-103338},
eprint = {https://doi.org/10.1146/annurev-physchem-032210-103338},
journal = {Annual Review of Physical Chemistry},
note = {PMID: 21219144},
number = {1},
pages = {465-481},
title = {The Density Matrix Renormalization Group in Quantum Chemistry},
url = {https://doi.org/10.1146/annurev-physchem-032210-103338},
volume = {62},
year = {2011},
bdsk-url-1 = {https://doi.org/10.1146/annurev-physchem-032210-103338}}
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@article { White_1999 ,
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author = {White,Steven R. and Martin,Richard L.},
doi = {10.1063/1.478295},
eprint = {https://doi.org/10.1063/1.478295},
journal = {The Journal of Chemical Physics},
number = {9},
pages = {4127-4130},
title = {Ab initio quantum chemistry using the density matrix renormalization group},
url = {https://doi.org/10.1063/1.478295},
volume = {110},
year = {1999},
bdsk-url-1 = {https://doi.org/10.1063/1.478295}}
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@article { Booth_2009 ,
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author = {Booth,George H. and Thom,Alex J. W. and Alavi,Ali},
doi = {10.1063/1.3193710},
eprint = {https://aip.scitation.org/doi/pdf/10.1063/1.3193710},
journal = {The Journal of Chemical Physics},
number = {5},
pages = {054106},
title = {Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space},
url = {https://aip.scitation.org/doi/abs/10.1063/1.3193710},
volume = {131},
year = {2009},
bdsk-url-1 = {https://aip.scitation.org/doi/abs/10.1063/1.3193710},
bdsk-url-2 = {https://doi.org/10.1063/1.3193710}}
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@article { Tubman_2020 ,
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author = {Tubman, Norm M. and Freeman, C. Daniel and Levine, Daniel S. and Hait, Diptarka and Head-Gordon, Martin and Whaley, K. Birgitta},
doi = {10.1021/acs.jctc.8b00536},
eprint = {https://doi.org/10.1021/acs.jctc.8b00536},
journal = {Journal of Chemical Theory and Computation},
note = {PMID: 32159951},
number = {4},
pages = {2139-2159},
title = {Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method},
url = {https://doi.org/10.1021/acs.jctc.8b00536},
volume = {16},
year = {2020},
bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b00536}}
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@article { Schriber_2016 ,
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author = {Schriber,Jeffrey B. and Evangelista,Francesco A.},
doi = {10.1063/1.4948308},
eprint = {https://doi.org/10.1063/1.4948308},
journal = {The Journal of Chemical Physics},
number = {16},
pages = {161106},
title = {Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy},
url = {https://doi.org/10.1063/1.4948308},
volume = {144},
year = {2016},
bdsk-url-1 = {https://doi.org/10.1063/1.4948308}}
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@article { Holmes_2016 ,
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author = {Holmes, Adam A. and Tubman, Norm M. and Umrigar, C. J.},
doi = {10.1021/acs.jctc.6b00407},
eprint = {https://doi.org/10.1021/acs.jctc.6b00407},
journal = {Journal of Chemical Theory and Computation},
note = {PMID: 27428771},
number = {8},
pages = {3674-3680},
title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling},
url = {https://doi.org/10.1021/acs.jctc.6b00407},
volume = {12},
year = {2016},
bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.6b00407}}
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@article { Harrison_1991 ,
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author = {Robert J. Harrison},
journal = {J. Chem. Phys.},
pages = {5021-5031},
title = {Approximating full configuration interaction with selected configuration interaction and perturbation theory},
volume = {94},
year = {1991}}
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@article { Gutzwiller_1963 ,
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author = {Gutzwiller, Martin C.},
doi = {10.1103/PhysRevLett.10.159},
issue = {5},
journal = {Phys. Rev. Lett.},
month = {Mar},
numpages = {0},
pages = {159--162},
publisher = {American Physical Society},
title = {Effect of Correlation on the Ferromagnetism of Transition Metals},
url = {https://link.aps.org/doi/10.1103/PhysRevLett.10.159},
volume = {10},
year = {1963},
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.10.159},
bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.10.159}}
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@techreport { Kalos_2000 ,
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author = {M. H. Kalos},
institution = {University of North Texas Libraries, UNT Digital Library},
title = {Domain Green's Function Sampling in Diffusion Monte Carlo},
year = {2000}}
@phdthesis { Assaraf_PhD ,
address = {Paris},
author = {R. Assaraf},
date-modified = {2022-09-15 09:18:33 +0200},
school = {Universit\'e d Pierre et Marie Curie},
title = {M\'ethodes Monte Carlo quantique. D\'eveloppements et applications \`a quelques probl\`emes quantiques fortement corr\'el\'es.},
year = {1999}}
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@article { Kalos_1974 ,
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author = {Kalos, M. H. and Levesque, D. and Verlet, L.},
doi = {10.1103/PhysRevA.9.2178},
issue = {5},
journal = {Phys. Rev. A},
month = {May},
numpages = {0},
pages = {2178--2195},
publisher = {American Physical Society},
title = {Helium at zero temperature with hard-sphere and other forces},
url = {https://link.aps.org/doi/10.1103/PhysRevA.9.2178},
volume = {9},
year = {1974},
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.9.2178},
bdsk-url-2 = {https://doi.org/10.1103/PhysRevA.9.2178}}
@article { Assaraf_1999A ,
author = {Assaraf, Roland and Caffarel, Michel},
date-modified = {2022-09-15 09:18:50 +0200},
doi = {10.1103/PhysRevLett.83.4682},
issue = {23},
journal = {Phys. Rev. Lett.},
month = {Dec},
numpages = {0},
pages = {4682--4685},
publisher = {American Physical Society},
title = {Zero-Variance Principle for Monte Carlo Algorithms},
url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.4682},
volume = {83},
year = {1999},
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.83.4682},
bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.83.4682}}
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@article { Caffarel_1988 ,
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author = {Caffarel,Michel and Claverie,Pierre},
doi = {10.1063/1.454227},
eprint = {https://doi.org/10.1063/1.454227},
journal = {The Journal of Chemical Physics},
number = {2},
pages = {1088-1099},
title = {Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman--Kac formula. I. Formalism},
url = {https://doi.org/10.1063/1.454227},
volume = {88},
year = {1988},
bdsk-url-1 = {https://doi.org/10.1063/1.454227}}
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@article { Baroni_1999 ,
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author = {Baroni, Stefano and Moroni, Saverio},
doi = {10.1103/PhysRevLett.82.4745},
issue = {24},
journal = {Phys. Rev. Lett.},
month = {Jun},
numpages = {0},
pages = {4745--4748},
publisher = {American Physical Society},
title = {Reptation Quantum Monte Carlo: A Method for Unbiased Ground-State Averages and Imaginary-Time Correlations},
url = {https://link.aps.org/doi/10.1103/PhysRevLett.82.4745},
volume = {82},
year = {1999},
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.82.4745},
bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.82.4745}}
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@article { Sorella_1998 ,
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author = {Sorella, Sandro},
doi = {10.1103/PhysRevLett.80.4558},
issue = {20},
journal = {Phys. Rev. Lett.},
month = {May},
numpages = {0},
pages = {4558--4561},
publisher = {American Physical Society},
title = {Green Function Monte Carlo with Stochastic Reconfiguration},
url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4558},
volume = {80},
year = {1998},
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.80.4558},
bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.80.4558}}
@book { Golub_2012 ,
author = {Golub, Gene H. and Van Loan, Charles F.},
edition = {Fourth},
publisher = {The Johns Hopkins University Press},
title = {Matrix Computations},
year = {2012}}
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@article { Carlson_2007 ,
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author = {J. Carlson},
journal = {Nucl. Physics. A},
pages = {516},
volume = {787},
year = {2007}}
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@article { Davidson_1975 ,
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pages = {87-94},
volume = {17},
year = {1975}}
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@article { Holzmann_2006 ,
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author = {Holzmann M},
journal = {Phys. Rev. B},
pages = {104510},
volume = {74},
year = {2006}}
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@article { Foulkes_2001 ,
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author = {Foulkes, W. M. C. and Mitas, L. and Needs, R. J. and Rajagopal, G.},
doi = {10.1103/RevModPhys.73.33},
issue = {1},
journal = {Rev. Mod. Phys.},
month = {Jan},
numpages = {0},
pages = {33--83},
publisher = {American Physical Society},
title = {Quantum Monte Carlo simulations of solids},
url = {https://link.aps.org/doi/10.1103/RevModPhys.73.33},
volume = {73},
year = {2001},
bdsk-url-1 = {https://link.aps.org/doi/10.1103/RevModPhys.73.33},
bdsk-url-2 = {https://doi.org/10.1103/RevModPhys.73.33}}
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@article { Kolorenc_2011 ,
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author = {Kolorenc, J. and Mitas, L},
journal = {Rep. Prog. Phys.},
pages = {026502},
volume = {74},
year = {2011}}
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@article { Carlson_2015 ,
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author = {Carlson, J. and Gandolfi, S. and Pederiva, F. and Pieper, Steven C. and Schiavilla, R. and Schmidt, K. E. and Wiringa, R. B.},
doi = {10.1103/RevModPhys.87.1067},
issue = {3},
journal = {Rev. Mod. Phys.},
month = {Sep},
numpages = {52},
pages = {1067--1118},
publisher = {American Physical Society},
title = {Quantum Monte Carlo methods for nuclear physics},
url = {https://link.aps.org/doi/10.1103/RevModPhys.87.1067},
volume = {87},
year = {2015},
bdsk-url-1 = {https://link.aps.org/doi/10.1103/RevModPhys.87.1067},
bdsk-url-2 = {https://doi.org/10.1103/RevModPhys.87.1067}}
@article { Assaraf_1999B ,
author = {R. Assaraf and P. Azaria and M. Caffarel and P. Lecheminant},
date-modified = {2022-09-15 09:16:25 +0200},
journal = {Phys. Rev. B},
pages = {2299},
title = {Metal-insulator transition in the one-dimensional SU(N) Hubbard model},
volume = {60},
year = {1999}}
@article { Caffarel_2000 ,
author = {M. Caffarel and R. Assaraf},
date-modified = {2022-09-15 09:15:59 +0200},
editor = {M. Defranceschi and C. Le Bris Springer},
journal = {Lecture Notes in Chemistry},
pages = {45},
title = {A pedagogical introduction to quantum Monte Carlo},
year = {2000}}
2022-09-14 11:30:16 +02:00
@article { rothstein_93 ,
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author = {Peter Belohorec and Stuart M. Rothstein and Jan Vrbik},
doi = {10.1063/1.464838},
eprint = {https://doi.org/10.1063/1.464838},
journal = {The Journal of Chemical Physics},
number = {8},
pages = {6401-6405},
title = {Infinitesimal differential diffusion quantum Monte Carlo study of CuH spectroscopic constants},
url = {https://doi.org/10.1063/1.464838},
volume = {98},
year = {1993},
bdsk-url-1 = {https://doi.org/10.1063/1.464838}}
2022-09-14 11:30:16 +02:00
@article { Applencourt_2014 ,
2022-09-15 10:12:36 +02:00
author = {Peter Belohorec and Stuart M. Rothstein and Jan Vrbik},
doi = {10.1063/1.464838},
eprint = {https://doi.org/10.1063/1.464838},
journal = {The Journal of Chemical Physics},
number = {8},
pages = {6401-6405},
title = {Infinitesimal differential diffusion quantum Monte Carlo study of CuH spectroscopic constants},
url = {https://doi.org/10.1063/1.464838},
volume = {98},
year = {1993},
bdsk-url-1 = {https://doi.org/10.1063/1.464838}}
2022-09-14 11:30:16 +02:00
@article { christiansen_1991 ,
2022-09-15 10:12:36 +02:00
author = {P. A. Christiansen},
doi = {10.1063/1.461491},
eprint = {https://doi.org/10.1063/1.461491},
journal = {The Journal of Chemical Physics},
number = {1},
pages = {361-363},
title = {Relativistic effective potentials in transition metal quantum Monte Carlo simulations},
url = {https://doi.org/10.1063/1.461491},
volume = {95},
year = {1991},
bdsk-url-1 = {https://doi.org/10.1063/1.461491}}
2022-09-14 11:30:16 +02:00
@article { buendia_2013 ,
2022-09-15 10:12:36 +02:00
author = {E. Buend{\'\i}a and F.J. G{\'a}lvez and P. Maldonado and A. Sarsa},
doi = {https://doi.org/10.1016/j.cplett.2012.12.055},
issn = {0009-2614},
journal = {Chemical Physics Letters},
number = {Supplement C},
pages = {12 - 17},
title = {Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms},
url = {http://www.sciencedirect.com/science/article/pii/S0009261413000079},
volume = {559},
year = {2013},
bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413000079},
bdsk-url-2 = {https://doi.org/10.1016/j.cplett.2012.12.055}}
2022-09-14 11:30:16 +02:00
@article { buendia_2006 ,
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author = {E. Buend{\'\i}a and F.J. G{\'a}lvez and A. Sarsa},
doi = {https://doi.org/10.1016/j.cplett.2006.07.027},
issn = {0009-2614},
journal = {Chemical Physics Letters},
number = {4},
pages = {241 - 244},
title = {Correlated wave functions for the ground state of the atoms Li through Kr},
url = {http://www.sciencedirect.com/science/article/pii/S0009261406010372},
volume = {428},
year = {2006},
bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261406010372},
bdsk-url-2 = {https://doi.org/10.1016/j.cplett.2006.07.027}}
2022-09-14 11:30:16 +02:00
@article { needs_2015 ,
2022-09-15 10:12:36 +02:00
author = {J. R. Trail and R. J. Needs},
doi = {10.1063/1.4907589},
eprint = {https://doi.org/10.1063/1.4907589},
journal = {The Journal of Chemical Physics},
number = {6},
pages = {064110},
title = {Correlated electron pseudopotentials for 3d-transition metals},
url = {https://doi.org/10.1063/1.4907589},
volume = {142},
year = {2015},
bdsk-url-1 = {https://doi.org/10.1063/1.4907589}}
2022-09-14 11:30:16 +02:00
@article { Mitas_1994 ,
2022-09-15 10:12:36 +02:00
author = {L. Mit\'a\v{s}},
doi = {10.1103/PhysRevA.49.4411},
issue = {6},
journal = {Phys. Rev. A},
month = {Jun},
numpages = {0},
pages = {4411--4414},
publisher = {American Physical Society},
title = {Quantum Monte Carlo calculation of the Fe atom},
url = {https://link.aps.org/doi/10.1103/PhysRevA.49.4411},
volume = {49},
year = {1994},
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.49.4411},
bdsk-url-2 = {https://doi.org/10.1103/PhysRevA.49.4411}}
2022-09-14 11:30:16 +02:00
@article { krogel_2016 ,
2022-09-15 10:12:36 +02:00
author = {Krogel, Jaron T. and Santana, Juan A. and Reboredo, Fernando A.},
doi = {10.1103/PhysRevB.93.075143},
issue = {7},
journal = {Phys. Rev. B},
month = {Feb},
numpages = {10},
pages = {075143},
publisher = {American Physical Society},
title = {Pseudopotentials for quantum Monte Carlo studies of transition metal oxides},
url = {https://link.aps.org/doi/10.1103/PhysRevB.93.075143},
volume = {93},
year = {2016},
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.075143},
bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.93.075143}}
2022-09-14 11:30:16 +02:00
@article { filippi_2016 ,
2022-09-15 10:12:36 +02:00
author = {Guareschi, Riccardo and Zulfikri, Habiburrahman and Daday, Csaba and Floris, Franca Maria and Amovilli, Claudio and Mennucci, Benedetta and Filippi, Claudia},
doi = {10.1021/acs.jctc.6b00044},
eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00044},
journal = {Journal of Chemical Theory and Computation},
note = {PMID: 26959751},
number = {4},
pages = {1674-1683},
title = {Introducing QMC/MMpol: Quantum Monte Carlo in Polarizable Force Fields for Excited States},
url = {http://dx.doi.org/10.1021/acs.jctc.6b00044},
volume = {12},
year = {2016},
bdsk-url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00044}}
@article { zhou_2017 ,
author = {Zhou, Xiaojun and Wang, Fan},
doi = {10.1002/jcc.24750},
issn = {1096-987X},
journal = {Journal of Computational Chemistry},
keywords = {FN-DMC ⋅ barrier heights ⋅ H-transfer reactions ⋅ CCSD(T) ⋅ density functional theory},
number = {11},
pages = {798--806},
title = {Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method},
url = {http://dx.doi.org/10.1002/jcc.24750},
volume = {38},
year = {2017},
bdsk-url-1 = {http://dx.doi.org/10.1002/jcc.24750}}
2022-09-14 11:30:16 +02:00
@article { alfe_2016 ,
2022-09-15 10:12:36 +02:00
author = {Chen, Ji and Zen, Andrea and Brandenburg, Jan Gerit and Alf\`e, Dario and Michaelides, Angelos},
doi = {10.1103/PhysRevB.94.220102},
issue = {22},
journal = {Phys. Rev. B},
month = {Dec},
numpages = {5},
pages = {220102},
publisher = {American Physical Society},
title = {Evidence for stable square ice from quantum Monte Carlo},
url = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102},
volume = {94},
year = {2016},
bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102},
bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.94.220102}}
2022-09-14 11:30:16 +02:00
@inbook { mitas_1993 ,
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author = {L. Mit\'a\v{s}},
booktitle = {Computer Simulations Studies in Condensed Matter V},
editor = {D. P. Landau and K. K. Mon and H. B. Sch\"uttler},
pages = {94},
publisher = {Springer, Berlin},
year = {1993}}
2022-09-14 11:30:16 +02:00
@inbook { Caffarel_2016B ,
2022-09-15 10:12:36 +02:00
author = {Michel Caffarel and Thoams Applencourt and Emmanuel Giner and Anthony Scemama},
booktitle = {Recent Progress in Quantum Monte Carlo},
chapter = {2},
doi = {10.1021/bk-2016-1234.ch002},
eprint = {http://pubs.acs.org/doi/pdf/10.1021/bk-2016-1234.ch002},
pages = {15-46},
title = {Using CIPSI Nodes in Diffusion Monte Carlo},
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bdsk-url-1 = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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title = {Using CIPSI nodes in diffusion Monte Carlo},
year = {2016},
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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date-modified = {2017-10-07 21:01:47 +0000},
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number = {3-4},
pages = {343--355},
publisher = {Walter de Gruyter GmbH},
title = {Electron Structure Quantum Monte Carlo},
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volume = {224},
year = {2010},
bdsk-url-1 = {http://dx.doi.org/10.1524/zpch.2010.6109}}
2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
author = {A. Scemama and E. Giner and T. Applencourt and M. Caffarel},
date-added = {2017-10-07 12:48:06 +0000},
date-modified = {2017-10-07 12:48:06 +0000},
note = {https://github.com/scemama/qmcchem},
title = {QMC=Chem},
year = 2017}
2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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date-added = {2017-10-07 12:17:36 +0000},
date-modified = {2017-10-07 12:17:36 +0000},
doi = {10.5281/zenodo.200970},
month = {Dec},
note = {\url{https://github.com/LCPQ/quantum_package}},
publisher = {Zenodo},
title = {Quantum Package v1.0},
url = {https://github.com/LCPQ/quantum_package},
year = {2016},
bdsk-url-1 = {https://github.com/LCPQ/quantum_package},
bdsk-url-2 = {http://dx.doi.org/10.5281/zenodo.200970}}
2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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issn = {1520-5215},
journal = {The Journal of Physical Chemistry A},
month = {Aug},
number = {32},
pages = {6165--6171},
publisher = {American Chemical Society (ACS)},
title = {Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS},
url = {http://dx.doi.org/10.1021/acs.jpca.7b05798},
volume = {121},
year = {2017},
bdsk-url-1 = {http://dx.doi.org/10.1021/acs.jpca.7b05798}}
2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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month = {Jul},
number = {2},
pages = {024102},
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url = {http://dx.doi.org/10.1063/1.4991414},
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bdsk-url-1 = {http://dx.doi.org/10.1063/1.4991414}}
2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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month = {Jun},
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pages = {2583--2597},
publisher = {American Chemical Society (ACS)},
title = {Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules},
url = {http://dx.doi.org/10.1021/acs.jctc.6b00160},
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year = {2016},
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2022-09-14 11:30:16 +02:00
@article { Dubeck__2016 ,
2022-09-15 10:12:36 +02:00
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month = {May},
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publisher = {American Chemical Society (ACS)},
title = {Noncovalent Interactions by Quantum Monte Carlo},
url = {http://dx.doi.org/10.1021/acs.chemrev.5b00577},
volume = {116},
year = {2016},
bdsk-url-1 = {http://dx.doi.org/10.1021/acs.chemrev.5b00577}}
2022-09-14 11:30:16 +02:00
@article { Melton_2016 ,
2022-09-15 10:12:36 +02:00
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publisher = {American Physical Society (APS)},
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bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRevA.93.042502},
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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month = {Feb},
number = {8},
pages = {084111},
publisher = {AIP Publishing},
title = {Generic expansion of the Jastrow correlation factor in polynomials satisfying symmetry and cusp conditions},
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2022-09-14 11:30:16 +02:00
@article { Kannengiesser_2014 ,
2022-09-15 10:12:36 +02:00
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doi = {10.1063/1.4901980},
issn = {1089-7690},
journal = {The Journal of Chemical Physics},
month = {Nov},
number = {20},
pages = {204308},
publisher = {AIP Publishing},
title = {The effects of methyl internal rotation and 14N quadrupole coupling in the microwave spectra of two conformers of N,N-diethylacetamide},
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bdsk-url-1 = {http://dx.doi.org/10.1063/1.4901980}}
2022-09-14 11:30:16 +02:00
@article { Klahm_2014 ,
2022-09-15 10:12:36 +02:00
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journal = {Chemical Physics Letters},
month = {Apr},
pages = {7--9},
publisher = {Elsevier BV},
title = {Accurate rotational barrier calculations with diffusion quantum Monte Carlo},
url = {http://dx.doi.org/10.1016/j.cplett.2014.03.044},
volume = {600},
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2022-09-14 11:30:16 +02:00
@article { Wagner_2013 ,
2022-09-15 10:12:36 +02:00
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doi = {10.1002/qua.24526},
issn = {0020-7608},
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month = {Aug},
number = {2},
pages = {94--101},
publisher = {Wiley-Blackwell},
title = {Quantum Monte Carlo forAb Initiocalculations of energy-relevant materials},
url = {http://dx.doi.org/10.1002/qua.24526},
volume = {114},
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bdsk-url-1 = {http://dx.doi.org/10.1002/qua.24526}}
2022-09-14 11:30:16 +02:00
@article { Li_2013 ,
2022-09-15 10:12:36 +02:00
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pages = {1182--1189},
publisher = {Wiley-Blackwell},
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url = {http://dx.doi.org/10.1002/cphc.201201043},
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bdsk-url-1 = {http://dx.doi.org/10.1002/cphc.201201043}}
2022-09-14 11:30:16 +02:00
@article { Austin_2012 ,
2022-09-15 10:12:36 +02:00
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pages = {263--288},
publisher = {American Chemical Society (ACS)},
title = {Quantum Monte Carlo and Related Approaches},
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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month = {Mar},
number = {10},
pages = {2031--2034},
publisher = {Wiley-Blackwell},
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bdsk-url-1 = {http://dx.doi.org/10.1002/cphc.201000942}}
2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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number = {3},
pages = {388--402},
publisher = {Wiley-Blackwell},
title = {Quantum Monte Carlo methods},
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bdsk-url-1 = {http://dx.doi.org/10.1002/wcms.40}}
2022-09-14 11:30:16 +02:00
@article { Wang_2011 ,
2022-09-15 10:12:36 +02:00
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issn = {2327-2244},
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month = {Feb},
number = {1},
pages = {1--3},
publisher = {AIP Publishing},
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volume = {24},
year = {2011},
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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issn = {1089-7690},
journal = {The Journal of Chemical Physics},
month = {Apr},
number = {15},
pages = {154113},
publisher = {AIP Publishing},
title = {Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited},
url = {http://dx.doi.org/10.1063/1.3380831},
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year = {2010},
bdsk-url-1 = {http://dx.doi.org/10.1063/1.3380831}}
2022-09-14 11:30:16 +02:00
@article { Nemec_2010 ,
2022-09-15 10:12:36 +02:00
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month = {Jan},
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pages = {034111},
publisher = {AIP Publishing},
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bdsk-url-1 = {http://dx.doi.org/10.1063/1.3288054}}
2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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publisher = {Elsevier BV},
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year = {2009},
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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publisher = {American Chemical Society (ACS)},
title = {Infrared Spectra and Density Functional Theory Calculations of Group 8 Transition Metal Sulfide Molecules},
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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month = {Oct},
number = {16},
pages = {164115},
publisher = {AIP Publishing},
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volume = {129},
year = {2008},
bdsk-url-1 = {http://dx.doi.org/10.1063/1.2987872}}
2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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issn = {1463-9084},
journal = {Physical Chemistry Chemical Physics},
number = {23},
pages = {3371},
publisher = {Royal Society of Chemistry (RSC)},
title = {Vanadium oxide compounds with quantum Monte Carlo},
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volume = {10},
year = {2008},
bdsk-url-1 = {http://dx.doi.org/10.1039/b803571g}}
2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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issn = {1089-7690},
journal = {The Journal of Chemical Physics},
month = {Jun},
number = {23},
pages = {234105},
publisher = {AIP Publishing},
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bdsk-url-1 = {http://dx.doi.org/10.1063/1.2741534}}
2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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month = {Mar},
number = {4-6},
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publisher = {Elsevier BV},
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year = {2007},
bdsk-url-1 = {http://dx.doi.org/10.1016/j.cplett.2007.01.073}}
2022-09-14 11:30:16 +02:00
@article { Toulouse_2007 ,
2022-09-15 10:12:36 +02:00
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number = {8},
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publisher = {AIP Publishing},
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year = {2007},
bdsk-url-1 = {http://dx.doi.org/10.1063/1.2437215}}
2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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month = {Feb},
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pages = {703--714},
publisher = {Wiley-Blackwell},
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volume = {28},
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bdsk-url-1 = {http://dx.doi.org/10.1002/jcc.20603}}
2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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journal = {The Journal of Chemical Physics},
month = {Jan},
number = {3},
pages = {034105},
publisher = {AIP Publishing},
title = {Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo},
url = {http://dx.doi.org/10.1063/1.2428294},
volume = {126},
year = {2007},
bdsk-url-1 = {http://dx.doi.org/10.1063/1.2428294}}
2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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publisher = {American Physical Society (APS)},
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year = {2006},
bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRevB.74.161102},
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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publisher = {American Chemical Society (ACS)},
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2022-09-15 10:12:36 +02:00
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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2022-09-15 10:12:36 +02:00
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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2022-09-15 10:12:36 +02:00
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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publisher = {Canadian Science Publishing},
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2022-09-15 10:12:36 +02:00
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2022-09-14 11:30:16 +02:00
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2022-09-15 10:12:36 +02:00
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2022-09-15 10:12:36 +02:00
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issn = {1432-2234},
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publisher = {Springer Nature},
title = {The lithium--thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry},
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year = {2009},
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2022-09-15 10:12:36 +02:00
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