Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas
Name
PhysRevLett.117.115701.pdf
Size
278.94 KB
Format
Adobe PDF
Checksum (MD5)
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Author(s)
Malone, Fionn D.
Blunt, N. S.
Brown, Ethan W.
Lee, D. K. K.
Spencer, J. S.
Foulkes, W. M. C.
Shepherd, James J
Date Issued
September 2016
Journal
Physical Review Letters
Publisher
American Physical Society
Citation
Malone, Fionn D. et al. “Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas.” Physical Review Letters 117.11 (2016): n. pag. © 2016 American Physical Society
Version
Final published version
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 10[superscript 124] 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/T[subscript F]≤0.5 and densities r[subscript s]≤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/T[subscript F]≥1 and r[subscript s]≤2.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
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DOI of Published Version
https://doi.org/10.1103/PhysRevLett.117.115701
