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@article{Malone:2016:10.1103/PhysRevLett.117.115701,
author = {Malone, FD and Blunt, NS and Brown, EW and Lee, DKK and Spencer, JS and Foulkes, WMC and Shepherd, JJ},
doi = {10.1103/PhysRevLett.117.115701},
journal = {Physical Review Letters},
title = {Accurate exchange-correlation energies for the warm dense electron gas},
url = {http://dx.doi.org/10.1103/PhysRevLett.117.115701},
volume = {117},
year = {2016}
}

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TY  - JOUR
AB  - 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.
AU  - Malone,FD
AU  - Blunt,NS
AU  - Brown,EW
AU  - Lee,DKK
AU  - Spencer,JS
AU  - Foulkes,WMC
AU  - Shepherd,JJ
DO  - 10.1103/PhysRevLett.117.115701
PY  - 2016///
SN  - 1079-7114
TI  - Accurate exchange-correlation energies for the warm dense electron gas
T2  - Physical Review Letters
UR  - http://dx.doi.org/10.1103/PhysRevLett.117.115701
UR  - https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.117.115701
UR  - http://hdl.handle.net/10044/1/39919
VL  - 117
ER  -

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