Energies of the first row atoms from quantum Monte Carlo
Materials Science
2010-11-22 v1 Chemical Physics
Abstract
All-electron variational and diffusion quantum Monte Carlo calculations of the ground state energies of the first row atoms (Li to Ne) are reported. We use trial wavefunctions of four types: single determinant Slater-Jastrow wavefunctions; multi-determinant Slater-Jastrow wavefunctions; single determinant Slater-Jastrow wavefunctions with backflow transformations; multi-determinant Slater-Jastrow wavefunctions with backflow transformations. At the diffusion quantum Monte Carlo level and using our best trial wavefunctions we recover 99% or more of the correlation energy for Li, Be, B, C, N, and Ne, 97% for O, and 98% for F.
Keywords
Cite
@article{arxiv.1011.4343,
title = {Energies of the first row atoms from quantum Monte Carlo},
author = {Matthew Brown and John Robert Trail and Pablo Lopez Rios and Richard Needs},
journal= {arXiv preprint arXiv:1011.4343},
year = {2010}
}
Comments
6 pages, 4 figures