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Local Density Approximation for the Short-Range Exchange Free Energy Functional
Author(s) -
Fengyuan Xuan,
JengDa Chai,
Haibin Su
Publication year - 2019
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.9b00303
Subject(s) - parametrization (atmospheric modeling) , range (aeronautics) , density functional theory , hybrid functional , orbital free density functional theory , particle density , energy (signal processing) , physics , particle (ecology) , fermi gas , electron , quantum mechanics , materials science , plasma , oceanography , geology , composite material , radiative transfer
Analytical expressions for the exchange free energy per particle of the uniform electron gas (UEG) associated with the short-range (SR) interelectronic interaction at the low- and high-temperature limits are examined, yielding an accurate analytical parametrization for the SR exchange free energy per particle of the UEG as a function of the uniform electron density, temperature, and range-separation parameter. This parametrization constitutes the local density approximation for the SR exchange free energy functional, which can be the first step toward finding generally accurate range-separated hybrid functionals in both finite-temperature density functional theory and thermally assisted-occupation density functional theory.

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