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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 ZZ. We confirm that single-reference trial function nodes lead to an overall trend of mild decrease in recovered correlation energy with the increasing ZZ. 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.

Keywords

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

R2 v1 2026-06-28T17:07:57.493Z