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

William A. Wheeler; Shivesh Pathak; Kevin G. Kleiner; Shunyue Yuan; João N.B. Rodrigues; Cooper Lorsung; Kittithat Krongchon; Yueqing Chang; Yiqing Zhou; Brian Busemeyer; Kiel T. Williams; Alexander Muñoz; Chun Yu Chow; Lucas K. Wagner

doi:10.1063/5.0139024

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

William A. Wheeler, Shivesh Pathak, Kevin G. Kleiner, Shunyue Yuan, João N.B. Rodrigues, Cooper Lorsung, Kittithat Krongchon, Yueqing Chang, Yiqing Zhou, Brian Busemeyer, Kiel T. Williams, Alexander Muñoz, Chun Yu Chow, Lucas K. Wagner

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English (US)
Article number	114801
Journal	Journal of Chemical Physics
Volume	158
Issue number	11
DOIs	https://doi.org/10.1063/5.0139024
State	Published - Mar 21 2023
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/5.0139024

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title = "PyQMC: An all-Python real-space quantum Monte Carlo module in PySCF",

abstract = "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.",

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doi = "10.1063/5.0139024",

language = "English (US)",

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AU - Wheeler, William A.

AU - Pathak, Shivesh

AU - Kleiner, Kevin G.

AU - Yuan, Shunyue

AU - Rodrigues, João N.B.

AU - Lorsung, Cooper

AU - Krongchon, Kittithat

AU - Chang, Yueqing

AU - Zhou, Yiqing

AU - Busemeyer, Brian

AU - Williams, Kiel T.

AU - Muñoz, Alexander

AU - Chow, Chun Yu

AU - Wagner, Lucas K.

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AB - 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.

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

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