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 journalArticlepeer-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 languageEnglish (US)
Article number114801
JournalJournal of Chemical Physics
Volume158
Issue number11
DOIs
StatePublished - Mar 21 2023

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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