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

摘要

We perform calculations of the 3D finite-temperature homogeneous electron gas in the warm-dense regime (r_s = (3/47πn)-1/3a_0~-1= 1.0-40.0 and Θ= T/T_F = 0.0625-8.0) using restricted path-integral Monte Carlo simulations. Precise energies, pair correlation functions, and structure factors are obtained. For all densities, we find a significant discrepancy between the ground state parametrized local density approximation and our results around T_F. These results can be used as a benchmark for developing finite-temperature density functionals, as well as input for orbital-free density function theory formulations.