Accurate exchange-correlation energies for the warm dense electron gas

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Title: Accurate exchange-correlation energies for the warm dense electron gas
Author(s): Malone, FD
Blunt, NS
Brown, EW
Lee, DKK
Spencer, JS
Foulkes, WMC
Shepherd, JJ
Item Type: Journal Article
Abstract: The density matrix quantum Monte Carlo (DMQMC) method is used to sample exact-on-average N-body density matrices for uniform electron gas systems of up to 10124 matrix elements via a stochastic solution of the Bloch equation. The results of these calculations resolve a current debate over the accuracy of the data used to parametrize finite-temperature density functionals. Exchange-correlation energies calculated using the real-space restricted path-integral formalism and the k-space configuration path-integral formalism disagree by up to ∼10% at certain reduced temperatures T/TF≤0.5 and densities rs≤1. Our calculations confirm the accuracy of the configuration path-integral Monte Carlo results available at high density and bridge the gap to lower densities, providing trustworthy data in the regime typical of planetary interiors and solids subject to laser irradiation. We demonstrate that the DMQMC method can calculate free energies directly and present exact free energies for T/TF≥1 and rs≤2.
Publication Date: 7-Sep-2016
Date of Acceptance: 2-Aug-2016
URI: http://hdl.handle.net/10044/1/39919
DOI: https://dx.doi.org/10.1103/PhysRevLett.117.115701
ISSN: 1079-7114
Publisher: American Physical Society
Journal / Book Title: Physical Review Letters
Volume: 117
Copyright Statement: © 2016 American Physical Society.
Sponsor/Funder: Engineering & Physical Science Research Council (EPSRC)
EPSRC
CSCS Swiss National Supercomputing Centre
Imperial College London
Engineering and Physical Sciences Research Council
Funder's Grant Number: EP/K038141/1
EPSRC RAP Call November 2014
Shepherd_2015_I
e494
Keywords: General Physics
Physical Sciences
Publication Status: Published
Article Number: ARTN 115701
Appears in Collections:Condensed Matter Theory
Physics
Faculty of Natural Sciences



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