| Literature DB >> 25167016 |
Ethan W Brown1, Bryan K Clark2, Jonathan L DuBois3, David M Ceperley4.
Abstract
We perform calculations of the 3D finite-temperature homogeneous electron gas in the warm-dense regime (r(s) ≡ (3/4πn)(1/3)a(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.Year: 2013 PMID: 25167016 DOI: 10.1103/PhysRevLett.110.146405
Source DB: PubMed Journal: Phys Rev Lett ISSN: 0031-9007 Impact factor: 9.161