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Ab initio exchange-correlation free energy of the uniform electron gas at warm dense matter conditions
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ab_initio_exchange-correlation_free_energy_of_the_uniform_electron_gas_at_warm_dense_matter_conditions_-_accepted.pdf | Accepted version | 670.62 kB | Adobe PDF | View/Open |
Title: | Ab initio exchange-correlation free energy of the uniform electron gas at warm dense matter conditions |
Authors: | Groth, S Dornheim, T Sjostrom, T Malone, FD Foulkes, WMC Bonitz, M |
Item 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. |
Issue Date: | 28-Sep-2017 |
Date of Acceptance: | 22-Aug-2017 |
URI: | http://hdl.handle.net/10044/1/53350 |
DOI: | 10.1103/PhysRevLett.119.135001 |
ISSN: | 0031-9007 |
Publisher: | American Physical Society |
Journal / Book Title: | Physical Review Letters |
Volume: | 119 |
Issue: | 13 |
Copyright Statement: | © 2017 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: | physics.plasm-ph physics.plasm-ph cond-mat.stat-mech Science & Technology Physical Sciences Physics, Multidisciplinary Physics EQUATION-OF-STATE COLLECTIVE DESCRIPTION GROUND-STATE MONTE-CARLO PLASMAS LIQUIDS SYSTEMS THERMODYNAMICS APPROXIMATION TEMPERATURES physics.plasm-ph physics.plasm-ph cond-mat.stat-mech General Physics 01 Mathematical Sciences 02 Physical Sciences 09 Engineering |
Publication Status: | Published |
Article Number: | ARTN 135001 |
Online Publication Date: | 2017-09-28 |
Appears in Collections: | Condensed Matter Theory Physics Faculty of Natural Sciences |