Framework for constructing generic Jastrow correlation factors
Computational Physics
2015-06-05 v1
Abstract
We have developed a flexible framework for constructing Jastrow factors which allows for the introduction of terms involving arbitrary numbers of particles. The use of various three- and four-body Jastrow terms in quantum Monte Carlo calculations is investigated, including a four-body van der Waals-like term, and anisotropic terms. We have tested these Jastrow factors on one- and two-dimensional homogeneous electron gases, the Be, B, and O atoms, and the BeH, HO, N, and H molecules. Our optimized Jastrow factors retrieve more than 90% of the fixed-node diffusion Monte Carlo correlation energy in variational Monte Carlo for each system studied.
Keywords
Cite
@article{arxiv.1207.3371,
title = {Framework for constructing generic Jastrow correlation factors},
author = {Pablo Lopez Rios and Priyanka Seth and Neil D Drummond and Richard J Needs},
journal= {arXiv preprint arXiv:1207.3371},
year = {2015}
}
Comments
17 pages, 4 figures