KINETIC-ENERGY FUNCTIONAL OF THE ELECTRON-DENSITY

被引：257

作者：

WANG, LW ^{[1
]}

TETER, MP ^{[1
]}

机构：

[1] CORNING INC,APPL PROC RES,ITHACA,NY 14853

来源：

PHYSICAL REVIEW B | 1992年 / 45卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.45.13196

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A kinetic-energy functional of the electronic density is presented. This functional is based on an integral form and is correct through second order in the response. The formulas are compared numerically with the Thomas-Fermi-von Weizsacker-like formulas and favorable results are found. These formulas correctly give both shell structures in the electron densities of atoms and bond charges in the electron densities of solids. This quantum oscillation in the electron density is lacking in the densities of previous kinetic-energy functionals and is regarded as the major achievement of the current approach.

引用

页码：13196 / 13220

页数：25

共 31 条

[1] ELECTRON-ION PSEUDOPOTENTIALS IN METALS [J].