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

Abstract

We perform calculations of the {3D} finite-temperature homogeneous electron gas (HEG) in the warm-dense regime ({r_{s} \equiv (3/4πn)^{1/3}a_{B}^{- 1} = 1.0- 40.0} and {Θ\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.

References in corpus (1)

• The Finite Size Error in Many-body Simulations with long-Ranged Interactions

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