Fixed-node errors in real space quantum Monte Carlo at high densities: closed-shell atomic correlation energies
Strongly Correlated Electrons
2024-06-18 v1
Abstract
We consider non-relativistic electron correlation energies of heavy noble gas atoms including the superheavy element Og. The corresponding data enables us to quantify fixed-node errors in real space quantum Monte Carlo methods as a function of the atomic number . We confirm that single-reference trial function nodes lead to an overall trend of mild decrease in recovered correlation energy with the increasing . This agrees with our previous study that has shown increasing fixed-node biases with the increasing electron density. We also estimate the value of the linear term in the asymptotic expansion of the atomic correlation energy.
Cite
@article{arxiv.2406.11083,
title = {Fixed-node errors in real space quantum Monte Carlo at high densities: closed-shell atomic correlation energies},
author = {Lubos Mitas},
journal= {arXiv preprint arXiv:2406.11083},
year = {2024}
}
Comments
Submitted in May 2024