Explicit local exchange-correlation potentials

作者：Lars Hedin, Bengt I. Lundqvist · 发表于：Journal of Physics C Solid State Physics · 年份：1971 · DOI：10.1088/0022-3719/4/14/022 · 被引用次数：3338 · 研究领域：Advanced Chemical Physics Studies、Spectroscopy and Quantum Chemical Studies、Advanced Physical and Chemical Molecular Interactions

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 V xc 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 =-e 2 k F / 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 V xc 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.