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

Abstract

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.

Authors:
 [1];  [2];  [3];  [4]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Physics
  2. Microsoft Research, Santa Barbara, CA (United States)
  3. Univ. of Illinois at Urbana-Champaign, IL (United States). Dept. of Physics
  4. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of Illinois at Urbana-Champaign, IL (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1565066
Alternate Identifier(s):
OSTI ID: 1104440
Grant/Contract Number:  
AC52-07NA27344; FG52-09NA29456
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 110; Journal Issue: 14; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Physics

Citation Formats

Brown, Ethan W., Clark, Bryan K., DuBois, Jonathan L., and Ceperley, David M. Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas. United States: N. p., 2013. Web. doi:10.1103/physrevlett.110.146405.
Brown, Ethan W., Clark, Bryan K., DuBois, Jonathan L., & Ceperley, David M. Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas. United States. doi:10.1103/physrevlett.110.146405.
Brown, Ethan W., Clark, Bryan K., DuBois, Jonathan L., and Ceperley, David M. Fri . "Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas". United States. doi:10.1103/physrevlett.110.146405. https://www.osti.gov/servlets/purl/1565066.
@article{osti_1565066,
title = {Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas},
author = {Brown, Ethan W. and Clark, Bryan K. and DuBois, Jonathan L. and Ceperley, David M.},
abstractNote = {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.},
doi = {10.1103/physrevlett.110.146405},
journal = {Physical Review Letters},
number = 14,
volume = 110,
place = {United States},
year = {2013},
month = {4}
}

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Cited by: 62 works
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