Path Integral Monte Carlo Simulation of the Warm-Dense Homogeneous Electron Gas
Strongly Correlated Electrons
2013-04-10 v2 Other Condensed Matter
Abstract
We perform calculations of the {3D} finite-temperature homogeneous electron gas (HEG) in the warm-dense regime ({r_{s} \equiv (3/4\pi n)^{1/3}a_{B}^{- 1} = 1.0- 40.0} and {\Theta \equiv T/T_{F} = 0.0625- 8.0}) using restricted path integral Monte Carlo (RPIMC). Precise energies, pair correlation functions, and structure factors are obtained. For all densities, we find a significant discrepancy between the ground state parameterized local density approximation (LDA) and our results around {T_{F}} . These results can be used as a benchmark for improved functionals, as well as input for orbital-free DFT formulations.
Keywords
Cite
@article{arxiv.1211.6130,
title = {Path Integral Monte Carlo Simulation of the Warm-Dense Homogeneous Electron Gas},
author = {Ethan W. Brown and Bryan K. Clark and Jonathan L. DuBois and David M. Ceperley},
journal= {arXiv preprint arXiv:1211.6130},
year = {2013}
}