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

TL;DR

PyQMC is an accessible, open-source Python package that enables high-accuracy real-space quantum Monte Carlo calculations, seamlessly integrated with PySCF for easy comparison and advanced wave function access.

Contribution

PyQMC introduces a modern, user-friendly Python module for real-space QMC, facilitating algorithm development and integration with existing electronic structure tools.

Findings

Enables high-accuracy correlated electron calculations in Python

Facilitates development of new QMC algorithms

Allows easy comparison with other many-body methods

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.