Journal article
Accurate exchange-correlation energies for the warm dense electron gas
Physical Review Letters, Vol.117(11), 115701
09/2016
DOI: 10.1103/PhysRevLett.117.115701
PMID: 27661699
Abstract
The density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ 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 $\sim$$10$\% at certain reduced temperatures $T/T_F \le 0.5$ and densities $r_s \le 1$. 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 DMQMC can calculate free energies directly and present exact free energies for $T/T_F \ge 1$ and $r_s \le 2$.
Details
- Title: Subtitle
- Accurate exchange-correlation energies for the warm dense electron gas
- Creators
- Fionn D MaloneN. S BluntEthan W BrownD. K. K LeeJ. S SpencerW. M. C FoulkesJames J Shepherd
- Resource Type
- Journal article
- Publication Details
- Physical Review Letters, Vol.117(11), 115701
- DOI
- 10.1103/PhysRevLett.117.115701
- PMID
- 27661699
- ISSN
- 0031-9007
- eISSN
- 1079-7114
- Grant note
- DOI: 10.13039/501100000266, name: Engineering and Physical Sciences Research Council, award: EP/J003867/1, EP/K038141/1; DOI: 10.13039/501100000700, name: Royal Commission for the Exhibition of 1851; DOI: 10.13039/501100004402, name: Thomas Young Centre, award: TYC-101; name: Swiss National Supercomputing Centre (CSCS), award: s523
- Language
- English
- Date published
- 09/2016
- Academic Unit
- Chemistry
- Record Identifier
- 9983985810002771
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