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.
@article{arxiv.2212.01482,
title = {PyQMC: an all-Python real-space quantum Monte Carlo module in PySCF},
author = {William A. Wheeler and Shivesh Pathak and Kevin Kleiner and Shunyue Yuan and João N. B. Rodrigues and Cooper Lorsung and Kittithat Krongchon and Yueqing Chang and Yiqing Zhou and Brian Busemeyer and Kiel T. Williams and Alexander Muñoz and Chun Yu Chow and Lucas K. Wagner},
journal= {arXiv preprint arXiv:2212.01482},
year = {2023}
}