Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit
Abstract
Here we perform ab initio quantum Monte Carlo (QMC) simulations of the warm dense uniform electron gas in the thermodynamic limit. By combining QMC data with the linear response theory, we are able to remove finite-size errors from the potential energy over the substantial parts of the warm dense regime, overcoming the deficiencies of the existing finite-size corrections by Brown et al. [Phys. Rev. Lett. 110, 146405 (2013)]. Extensive new QMC results for up to N = 1000 electrons enable us to compute the potential energy V and the exchange-correlation free energy F xc of the macroscopic electron gas with an unprecedented accuracy of | Δ V | / | V | , | Δ Fxc | / | F | xc ~ 10 $$-$$3. Finally, a comparison of our new data to the recent parametrization of F xc by Karasiev et al. [Phys. Rev. Lett. 112, 076403 (2014)] reveals significant deviations to the latter.
- Authors:
-
- Univ. of Kiel (Germany). Inst. of Theoretical Physics and Astrophysics
- Univ. of Kiel (Germany). Inst. of Theoretical Physics and Astrophysics
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Imperial College, London (United Kingdom). Dept. of Physics
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1345155
- Alternate Identifier(s):
- OSTI ID: 1328230
- Report Number(s):
- LA-UR-16-24812
Journal ID: ISSN 0031-9007; PRLTAO; TRN: US1701559
- Grant/Contract Number:
- AC52-06NA25396; shp00015; EP/K038141/1; TYC-101
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 117; Journal Issue: 15; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Citation Formats
Dornheim, Tobias, Groth, Simon, Sjostrom, Travis, Malone, Fionn D., Foulkes, W. M. C., and Bonitz, Michael. Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit. United States: N. p., 2016.
Web. doi:10.1103/PhysRevLett.117.156403.
Dornheim, Tobias, Groth, Simon, Sjostrom, Travis, Malone, Fionn D., Foulkes, W. M. C., & Bonitz, Michael. Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit. United States. https://doi.org/10.1103/PhysRevLett.117.156403
Dornheim, Tobias, Groth, Simon, Sjostrom, Travis, Malone, Fionn D., Foulkes, W. M. C., and Bonitz, Michael. Fri .
"Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit". United States. https://doi.org/10.1103/PhysRevLett.117.156403. https://www.osti.gov/servlets/purl/1345155.
@article{osti_1345155,
title = {Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit},
author = {Dornheim, Tobias and Groth, Simon and Sjostrom, Travis and Malone, Fionn D. and Foulkes, W. M. C. and Bonitz, Michael},
abstractNote = {Here we perform ab initio quantum Monte Carlo (QMC) simulations of the warm dense uniform electron gas in the thermodynamic limit. By combining QMC data with the linear response theory, we are able to remove finite-size errors from the potential energy over the substantial parts of the warm dense regime, overcoming the deficiencies of the existing finite-size corrections by Brown et al. [Phys. Rev. Lett. 110, 146405 (2013)]. Extensive new QMC results for up to N = 1000 electrons enable us to compute the potential energy V and the exchange-correlation free energy F xc of the macroscopic electron gas with an unprecedented accuracy of | Δ V | / | V | , | Δ Fxc | / | F | xc ~ 10 $-$3. Finally, a comparison of our new data to the recent parametrization of F xc by Karasiev et al. [Phys. Rev. Lett. 112, 076403 (2014)] reveals significant deviations to the latter.},
doi = {10.1103/PhysRevLett.117.156403},
journal = {Physical Review Letters},
number = 15,
volume = 117,
place = {United States},
year = {Fri Oct 07 00:00:00 EDT 2016},
month = {Fri Oct 07 00:00:00 EDT 2016}
}
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