Communication: Simple and accurate uniform electron gas correlation energy for the full range of densities

被引:44
作者
Chachiyo, Teepanis [1 ]
机构
[1] Naresuan Univ, Tah Poe Acad Inst, Inst Fundamental Study, Phitsanulok 65000, Thailand
关键词
GENERALIZED GRADIENT APPROXIMATION; EXCHANGE;
D O I
10.1063/1.4958669
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A simple correlation energy functional for the uniform electron gas is derived based on the secondorder Moller-Plesset perturbation theory. It can reproduce the known correlation functional in the high-density limit, while in the mid-density range maintaining a good agreement with the near-exact correlation energy of the uniform electron gas to within 2 x 10(-3) hartree. The correlation energy is a function of a density parameter rs and is of the form a * ln( 1 + b/r(s) + b/r(s2)). The constants "a" and " b" are derived from the known correlation functional in the high-density limit. Comparisons to the Ceperley-Alder's near-exact Quantum Monte Carlo results and the Vosko-Wilk-Nusair correlation functional are also reported. Published by AIP Publishing.
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页数:3
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