Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo

Monika Dash; Saverio Moroni; Anthony Scemama; Claudia Filippi

doi:10.1021/acs.jctc.8b00393

Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00393 ◽

2018 ◽

Vol 14 (8) ◽

pp. 4176-4182 ◽

Cited By ~ 23

Author(s):

Monika Dash ◽

Saverio Moroni ◽

Anthony Scemama ◽

Claudia Filippi

Keyword(s):

Monte Carlo ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Geometry Optimization ◽

Wave Functions

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Quantum Monte Carlo with reoptimised perturbatively selected configuration-interaction wave functions

Molecular Physics ◽

10.1080/00268976.2016.1149630 ◽

2016 ◽

Vol 114 (7-8) ◽

pp. 910-920 ◽

Cited By ~ 15

Author(s):

Emmanuel Giner ◽

Roland Assaraf ◽

Julien Toulouse

Keyword(s):

Monte Carlo ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Wave Functions

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Insights into the structure of many-electron wave functions of Mott-insulating antiferromagnets: The three-band Hubbard model in full configuration interaction quantum Monte Carlo

Physical Review B ◽

10.1103/physrevb.91.045139 ◽

2015 ◽

Vol 91 (4) ◽

Cited By ~ 9

Author(s):

Lauretta R. Schwarz ◽

George H. Booth ◽

Ali Alavi

Keyword(s):

Monte Carlo ◽

Hubbard Model ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Wave Functions ◽

Electron Wave ◽

Full Configuration Interaction

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Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions

The Journal of Chemical Physics ◽

10.1063/1.5055769 ◽

2018 ◽

Vol 149 (15) ◽

pp. 151101 ◽

Cited By ~ 29

Author(s):

J. Emiliano Deustua ◽

Ilias Magoulas ◽

Jun Shen ◽

Piotr Piecuch

Keyword(s):

Cluster Analysis ◽

Monte Carlo ◽

Quantum Chemistry ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Wave Functions ◽

Full Configuration Interaction ◽

Exact Quantum

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Taming the Sign Problem in Auxiliary-Field Quantum Monte Carlo Using Accurate Wave Functions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00371 ◽

2021 ◽

Author(s):

Ankit Mahajan ◽

Sandeep Sharma

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Wave Functions ◽

Auxiliary Field ◽

Sign Problem ◽

Accurate Wave

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Validation of the Ability of Full Configuration Interaction Quantum Monte Carlo for Studying the 2D Hubbard Model

Chinese Physics Letters ◽

10.1088/0256-307x/34/8/080201 ◽

2017 ◽

Vol 34 (8) ◽

pp. 080201

Author(s):

Su-Jun Yun ◽

Tie-Kuang Dong ◽

Shi-Ning Zhu

Keyword(s):

Monte Carlo ◽

Hubbard Model ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Full Configuration Interaction

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Tunneling in projective quantum Monte Carlo simulations with guiding wave functions

Physical Review B ◽

10.1103/physrevb.100.214303 ◽

2019 ◽

Vol 100 (21) ◽

Author(s):

T. Parolini ◽

E. M. Inack ◽

G. Giudici ◽

S. Pilati

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Quantum Monte Carlo ◽

Wave Functions ◽

Quantum Monte Carlo Simulations

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Improved walker population control for full configuration interaction quantum Monte Carlo

The Journal of Chemical Physics ◽

10.1063/5.0023088 ◽

2020 ◽

Vol 153 (17) ◽

pp. 174103

Author(s):

Mingrui Yang ◽

Elke Pahl ◽

Joachim Brand

Keyword(s):

Monte Carlo ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Population Control ◽

Full Configuration Interaction

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Orbital-dependent backflow wave functions for real-space quantum Monte Carlo

Physical Review B ◽

10.1103/physrevb.99.085121 ◽

2019 ◽

Vol 99 (8) ◽

Cited By ~ 5

Author(s):

Markus Holzmann ◽

Saverio Moroni

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Real Space ◽

Wave Functions

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The Full Configuration Interaction Quantum Monte Carlo Method through the Lens of Inexact Power Iteration

SIAM Journal on Scientific Computing ◽

10.1137/18m1166626 ◽

2020 ◽

Vol 42 (1) ◽

pp. B1-B29 ◽

Cited By ~ 1

Author(s):

Jianfeng Lu ◽

Zhe Wang

Keyword(s):

Monte Carlo ◽

Monte Carlo Method ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Power Iteration ◽

Full Configuration Interaction ◽

Quantum Monte Carlo Method

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Taming the First-Row Diatomics: A Full Configuration Interaction Quantum Monte Carlo Study

Journal of Chemical Theory and Computation ◽

10.1021/ct300504f ◽

2012 ◽

Vol 8 (11) ◽

pp. 4138-4152 ◽

Cited By ~ 53

Author(s):

Deidre Cleland ◽

George H. Booth ◽

Catherine Overy ◽

Ali Alavi

Keyword(s):

Monte Carlo ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Monte Carlo Study ◽

Full Configuration Interaction

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