Path-integral Monte Carlo simulation of the warm dense homogeneous electron gas

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

Research output: Contribution to journalArticle

Abstract

We perform calculations of the 3D finite-temperature homogeneous electron gas in the warm-dense regime (rs≡(3/4πn)1 /3a0-1=1.0-40.0 and Θ≡T/TF=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 TF. 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.

Original languageEnglish (US)
Article number146405
JournalPhysical review letters
Volume110
Issue number14
DOIs
StatePublished - Apr 5 2013

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electron gas
simulation
functionals
formulations
orbitals
ground state
temperature
approximation
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Path-integral Monte Carlo simulation of the warm dense homogeneous electron gas. / Brown, Ethan W.; Clark, Bryan K.; Dubois, Jonathan L.; Ceperley, David M.

In: Physical review letters, Vol. 110, No. 14, 146405, 05.04.2013.

Research output: Contribution to journalArticle

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