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

Journal Article · · Physical Review Letters
 [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
+ Show Author Affiliations

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.

Research Organization:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC52-06NA25396; shp00015; EP/K038141/1; TYC-101
OSTI ID:
1345155
Alternate ID(s):
OSTI ID: 1328230
Report Number(s):
LA-UR-16-24812; PRLTAO; TRN: US1701559
Journal Information:
Physical Review Letters, Vol. 117, Issue 15; ISSN 0031-9007
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 122 works
Citation information provided by
Web of Science

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Cited By (18)

Permutation blocking path integral Monte Carlo simulations of degenerate electrons at finite temperature journal January 2019
Exchange-Correlation Effects in a Finite-Temperature Quasi-One-Dimensional Electron Gas journal September 2018
Warming Up Density Functional Theory book November 2017
Theoretical foundations of quantum hydrodynamics for plasmas journal March 2018
The quantum distribution functions for many-component plasmas journal March 2018
Path integral Monte Carlo simulation of degenerate electrons: Permutation-cycle properties journal July 2019
Quantum hydrodynamics for plasmas— Quo vadis ? journal September 2019
The static local field correction of the warm dense electron gas: An ab initio path integral Monte Carlo study and machine learning representation journal November 2019
Fermion sign problem in path integral Monte Carlo simulations: Quantum dots, ultracold atoms, and warm dense matter journal August 2019
Ab initio Path Integral Monte Carlo Results for the Dynamic Structure Factor of Correlated Electrons: From the Electron Liquid to Warm Dense Matter journal December 2018
Doublon Formation by Ions Impacting a Strongly Correlated Finite Lattice System journal December 2018
Quantum Dynamics of Charged Fermions in the Wigner Formulation of Quantum Mechanics journal November 2018
Nonempirical Semi-local Free-Energy Density Functional for Matter Under Extreme Conditions text January 2016
Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions text January 2017
Doublon formation by ions impacting a strongly correlated finite lattice system text January 2018
Path Integral Monte Carlo Simulation of Degenerate Electrons: Permutation-Cycle Properties text January 2019
The Fermion Sign Problem in Path Integral Monte Carlo Simulations: Quantum Dots, Ultracold Atoms, and Warm Dense Matter text January 2019
The Strongly Coupled Electron Liquid: ab initio Path Integral Monte Carlo Simulations and Dielectric Theories text January 2019

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