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Title: Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit

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:
 [1] ;  [2] ;  [3] ;  [4] ;  [4] ;  [2]
  1. Univ. of Kiel (Germany). Inst. of Theoretical Physics and Astrophysics
  2. Univ. of Kiel (Germany). Inst. of Theoretical Physics and Astrophysics
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  4. Imperial College, London (United Kingdom). Dept. of Physics
Publication Date:
OSTI Identifier:
1345155
Report Number(s):
LA-UR--16-24812
Journal ID: ISSN 0031-9007; PRLTAO
Grant/Contract Number:
AC52-06NA25396; shp00015; EP/K038141/1; TYC-101
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)
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS