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

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Title: Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit
Author(s): Dornheim, T
Groth, S
Sjostrom, T
Malone, FD
Foulkes, WMC
Bonitz, M
Item Type: Journal Article
Abstract: 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 linear response theory we are able to remove finite-size errors from the potential energy over the entire warm dense regime, overcoming the deficiencies of the existing finite-size corrections by Brown et al. [PRL 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 Fxc of the macroscopic electron gas with an unprecedented accuracy of |∆V |/|V |, |∆Fxc|/|F|xc ∼ 10−3 . A comparison of our new data to the recent parametrization of Fxc by Karasiev et al. [PRL 112, 076403 (2014)] reveals significant deviations to the latter.
Publication Date: 7-Oct-2016
Date of Acceptance: 14-Sep-2016
URI: http://hdl.handle.net/10044/1/40277
DOI: https://dx.doi.org/10.1103/PhysRevLett.117.156403
ISSN: 1079-7114
Publisher: American Physical Society
Journal / Book Title: Physical Review Letters
Volume: 117
Issue: 15
Copyright Statement: © 2016 American Physical Society
Sponsor/Funder: Engineering & Physical Science Research Council (EPSRC)
EPSRC
CSCS Swiss National Supercomputing Centre
Imperial College London
Engineering and Physical Sciences Research Council
Funder's Grant Number: EP/K038141/1
EPSRC RAP Call November 2014
Shepherd_2015_I
e494
Keywords: General Physics
02 Physical Sciences
Publication Status: Published
Article Number: 156403
Appears in Collections:Condensed Matter Theory
Physics
Faculty of Natural Sciences



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