QWalk: A Quantum Monte Carlo Program for Electronic Structure

Research paper by Lucas K. Wagner, Michal Bajdich, Lubos Mitas

Indexed on: 23 Oct '07Published on: 23 Oct '07Published in: Physics - Computational Physics


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