Methods for calculating forces within quantum Monte Carlo simulations
Materials Science
2010-02-15 v1 Computational Physics
Abstract
Atomic force calculations within the variational and diffusion quantum Monte Carlo (VMC and DMC) methods are described. The advantages of calculating DMC forces with the "pure" rather than the "mixed" probability distribution are discussed. An accurate and practical method for calculating forces using the pure distribution is presented and tested for the SiH molecule. The statistics of force estimators are explored and violations of the Central Limit Theorem are found in some cases.
Cite
@article{arxiv.1002.2609,
title = {Methods for calculating forces within quantum Monte Carlo simulations},
author = {A. Badinski and P. D. Haynes and J. R. Trail and R. J. Needs},
journal= {arXiv preprint arXiv:1002.2609},
year = {2010}
}