Ab initio exchange-correlation free energy of the uniform electron gas at warm dense matter conditions
Author(s)
Type
Journal Article
Abstract
In a recent Letter [T.~Dornheim \textit{et al.}, Phys. Rev. Lett.
\textbf{117}, 156403 (2016)], we presented the first \textit{ab initio} quantum
Monte-Carlo (QMC) results of the warm dense electron gas in the thermodynamic
limit. However, a complete parametrization of the exchange-correlation free
energy with respect to density, temperature, and spin polarization remained out
of reach due to the absence of (i) accurate QMC results below
$\theta=k_\text{B}T/E_\text{F}=0.5$ and (ii) of QMC results for spin
polarizations different from the paramagnetic case. Here we overcome both
remaining limitations. By closing the gap to the ground state and by performing
extensive QMC simulations for different spin polarizations, we are able to
obtain the first complete \textit{ab initio} exchange-correlation free energy
functional; the accuracy achieved is an unprecedented $\sim 0.3\%$. This also
allows us to quantify the accuracy and systematic errors of various previous
approximate functionals.
\textbf{117}, 156403 (2016)], we presented the first \textit{ab initio} quantum
Monte-Carlo (QMC) results of the warm dense electron gas in the thermodynamic
limit. However, a complete parametrization of the exchange-correlation free
energy with respect to density, temperature, and spin polarization remained out
of reach due to the absence of (i) accurate QMC results below
$\theta=k_\text{B}T/E_\text{F}=0.5$ and (ii) of QMC results for spin
polarizations different from the paramagnetic case. Here we overcome both
remaining limitations. By closing the gap to the ground state and by performing
extensive QMC simulations for different spin polarizations, we are able to
obtain the first complete \textit{ab initio} exchange-correlation free energy
functional; the accuracy achieved is an unprecedented $\sim 0.3\%$. This also
allows us to quantify the accuracy and systematic errors of various previous
approximate functionals.
Date Issued
2017-09-28
Date Acceptance
2017-08-22
Citation
Physical Review Letters, 2017, 119 (13)
ISSN
0031-9007
Publisher
American Physical Society
Journal / Book Title
Physical Review Letters
Volume
119
Issue
13
Copyright Statement
© 2017 American Physical Society
Sponsor
Engineering & Physical Science Research Council (EPSRC)
EPSRC
CSCS Swiss National Supercomputing Centre
Imperial College London
Engineering and Physical Sciences Research Council
Identifier
http://arxiv.org/abs/1703.08074v1
Grant Number
EP/K038141/1
EPSRC RAP Call November 2014
Shepherd_2015_I
e494
Subjects
physics.plasm-ph
physics.plasm-ph
cond-mat.stat-mech
Publication Status
Published
Article Number
ARTN 135001
Date Publish Online
2017-09-28