QWalk: A Quantum Monte Carlo Program for Electronic Structure

TL;DR

QWalk is an open-source software package that enables Quantum Monte Carlo calculations for electronic structures of molecules and solids, providing a flexible tool for computational quantum chemistry and physics.

Contribution

It introduces a new, open-source Quantum Monte Carlo program specifically designed for electronic structure calculations of complex molecules and solids.

Findings

Supports large electron systems

Open-source and freely available

Efficient implementation of QMC methods

Abstract

We describe QWalk, a new computational package capable of performing Quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons. We describe the structure of the program and its implementation of Quantum Monte Carlo methods. It is open-source, licensed under the GPL, and available at the web site http://www.qwalk.org