Accurate, efficient and simple forces with Quantum Monte Carlo methods
Computational Physics
2007-05-23 v2
Abstract
Computation of ionic forces using quantum Monte Carlo methods has long been a challenge. We introduce a simple procedure, based on known properties of physical electronic densities, to make the variance of the Hellmann-Feynman estimator finite. We obtain very accurate geometries for the molecules H, LiH, CH, NH, HO and HF, with a Slater-Jastrow trial wave function. Harmonic frequencies for diatomics are also in good agreement with experiment. An antithetical sampling method is also discussed for additional reduction of the variance.
Cite
@article{arxiv.physics/0409087,
title = {Accurate, efficient and simple forces with Quantum Monte Carlo methods},
author = {Simone Chiesa and David Ceperley and Shiwei Zhang},
journal= {arXiv preprint arXiv:physics/0409087},
year = {2007}
}
Comments
4 pages, 4 figures. Minor changes. Accepted for publication on PRL