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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Bibliographic Details
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.
Format: Article
Language:English
Subjects:
Algorithms
Mathematical analysis
Physics
Wave functions
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0139024