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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
Authors: 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.
Issue Date: 7-Oct-2016
Date of Acceptance: 14-Sep-2016
URI: http://hdl.handle.net/10044/1/40277
DOI: 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: CSCS Swiss National Supercomputing Centre
Engineering and Physical Sciences Research Council
Imperial College London
Engineering & Physical Science Research Council (EPSRC)
EPSRC
Funder's Grant Number: Shepherd_2015_I
e494
EP/K038141/1
EPSRC RAP Call November 2014
Keywords: Science & Technology
Physical Sciences
Physics, Multidisciplinary
Physics
GROUND-STATE
SYSTEMS
PLASMAS
EXCHANGE
physics.plasm-ph
physics.plasm-ph
cond-mat.str-el
General Physics
01 Mathematical Sciences
02 Physical Sciences
09 Engineering
Publication Status: Published
Article Number: ARTN 156403
Online Publication Date: 2016-10-07
Appears in Collections:Condensed Matter Theory
Physics
Faculty of Natural Sciences