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arXiv · 2212.01482

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

William A. Wheeler·Shivesh Pathak·Kevin 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
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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 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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BibTeXRIS

William A. Wheeler, Shivesh Pathak, Kevin 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. 2022-12-02. PyQMC: an all-Python real-space quantum Monte Carlo module in PySCF. https://doi.org/10.1063/5.0139024

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