PyQMC: An all-Python real-space quantum Monte Carlo module in PySCF

We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern versions of QMC algorithms in an accessible format, enabling algorithmic development and easy implementation of complex...

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Published in:The Journal of chemical physics 2023-03, Vol.158 (11), p.114801-114801
Main Authors: Wheeler, William A., Pathak, Shivesh, Kleiner, Kevin G., Yuan, Shunyue, Rodrigues, João N. B., Lorsung, Cooper, Krongchon, Kittithat, Chang, Yueqing, Zhou, Yiqing, Busemeyer, Brian, Williams, Kiel T., Muñoz, Alexander, Chow, Chun Yu, Wagner, Lucas K.
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Language:English
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Algorithms
Mathematical analysis
Physics
Wave functions
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container_issue 11
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container_title The Journal of chemical physics
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creator Wheeler, William A.
Pathak, Shivesh
Kleiner, Kevin G.
Yuan, Shunyue
Rodrigues, João N. B.
Lorsung, Cooper
Krongchon, Kittithat
Chang, Yueqing
Zhou, Yiqing
Busemeyer, Brian
Williams, Kiel T.
Muñoz, Alexander
Chow, Chun Yu
Wagner, Lucas K.
description We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern versions of QMC algorithms in an accessible format, enabling algorithmic development and easy implementation of complex workflows. Tight integration with the PySCF environment allows for a simple comparison between QMC calculations and other many-body wave function techniques, as well as access to high accuracy trial wave functions.
doi_str_mv 10.1063/5.0139024
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subjects Algorithms
Mathematical analysis
Physics
Wave functions
title PyQMC: An all-Python real-space quantum Monte Carlo module in PySCF
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