Path Integral Monte Carlo Simulation of the Warm-Dense Homogeneous Electron Gas

TL;DR

This study uses restricted path integral Monte Carlo to accurately simulate the warm-dense homogeneous electron gas, providing benchmark data for energies, pair correlations, and structure factors across various densities and temperatures.

Contribution

It presents the first comprehensive PIMC simulation results for the warm-dense electron gas, highlighting discrepancies with LDA and offering data for functional improvements.

Findings

Significant discrepancy between LDA and PIMC results near T_F.

Precise energies, pair correlation functions, and structure factors obtained.

Results serve as benchmarks for functional development and orbital-free DFT.

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.