On-top density in the nonlinear metallic screening and its implication on the exchange-correlation energy functional

被引:3
作者
Takada, Yasutami [1 ]
机构
[1] Univ Tokyo, Inst Solid State Phys, 5-1-5 Kashiwanoha, Kashiwa, Chiba 2778581, Japan
关键词
ELECTRON-GAS; POINT-DEFECTS; HYDROGEN; PROTON; ATOMS; APPROXIMATION; IMPURITIES; STATES; AL;
D O I
10.1140/epjb/e2018-90111-0
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
In comparison with the accurate data on the on-top electron density n(0) in the proton-embedded electron gas with the density parameter r(s) in the range 1-12 obtained by diffusion Monte Carlo (DMC) simulations, we have successfully constructed an alternative form of the exchange-correlation energy functional in the density functional theory by imposing the constraint due to the cusp theorem on the well-known Perdew-Burke-Ernzerhof (PBE) functional. Although PBE does not, our functional, referred to as the cusp-corrected PBE (ccPBE), reproduces the DMC data on n(0) in the entire range of r(s).
引用
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页数:9
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