Ab initio quantum Monte Carlo simulation of the warm dense electron gas in the thermodynamic limit
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Accepted version
Supporting information
Author(s)
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.
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.
Date Issued
2016-10-07
Date Acceptance
2016-09-14
Citation
Physical Review Letters, 2016, 117 (15)
ISSN
1079-7114
Publisher
American Physical Society
Journal / Book Title
Physical Review Letters
Volume
117
Issue
15
Copyright Statement
© 2016 American Physical Society
Sponsor
CSCS Swiss National Supercomputing Centre
Engineering and Physical Sciences Research Council
Imperial College London
Engineering & Physical Science Research Council (EPSRC)
EPSRC
Identifier
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.117.156403
Grant Number
Shepherd_2015_I
e494
EP/K038141/1
EPSRC RAP Call November 2014
Subjects
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
Date Publish Online
2016-10-07