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

Brown, Ethan W.; Clark, Bryan K.; DuBois, Jonathan L.; Ceperley, David M.

doi:10.1103/physrevlett.110.146405

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

Journal Article · Fri Apr 05 00:00:00 EDT 2013 · Physical Review Letters

DOI:https://doi.org/10.1103/physrevlett.110.146405· OSTI ID:1565066

Brown, Ethan W. ^[1]; Clark, Bryan K. ^[2]; DuBois, Jonathan L. ^[3]; Ceperley, David M. ^[4]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Physics
Microsoft Research, Santa Barbara, CA (United States)
Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Physics
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

We perform calculations of the 3D finite-temperature homogeneous electron gas in the warm-dense regime $$(r_s ≡ (3/4πn)^{1/3}a^{-1}_0 = 1.0 – 40.0$$ 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.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Univ. of Illinois at Urbana-Champaign, IL (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC52-07NA27344; FG52-09NA29456

OSTI ID:: 1565066

Alternate ID(s):: OSTI ID: 1104440

Journal Information:: Physical Review Letters, Vol. 110, Issue 14; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 160 works

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