价(化学)
物理
局部密度近似
密度泛函理论
电子
量子力学
简单(哲学)
相关性
激发
价电子
原子物理学
数学
统计物理学
数学物理
几何学
认识论
哲学
作者
Lars Hedin,Bengt I. Lundqvist
出处
期刊:Journal of Physics C: Solid State Physics
[IOP Publishing]
日期:1971-10-07
卷期号:4 (14): 2064-2083
被引量:3303
标识
DOI:10.1088/0022-3719/4/14/022
摘要
The possibilities of the Hohenberg-Kohn-Sham local density theory are explored in view of recent advances in the theory of the interacting electron gas. The authors discuss and provide numerical data for the effective exchange-correlation potentials mu xc for ground state problems and Vxc for excitation spectra. The potential mu xc(r) is written as a factor beta ( rho (r)), which depends on the local density rho (r), times the Kohn-Sham-Gaspar potential mu x=-e2kF/ pi . The factor beta , which is represented by a simple analytical formula, varies between 1 for very high densities and about 1.5 for very low densities, where mu xc thus approaches the Slater approximation. The potential Vxc is given in the form of a table. The explicit predictions of the approximate theories are mapped in their linearized versions. The theory is also developed for the case when the ion cores are treated separately, and the local density approximation is applied only to the valence electrons.
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