Nonlocal kinetic-energy-density functionals

被引：81

作者：

GarciaGonzalez, P ^{[1
]}

Alvarellos, JE ^{[1
]}

Chacon, E ^{[1
]}

机构：

[1] UNIV AUTONOMA MADRID, CSIC, INST CIENCIA MAT, E-28049 MADRID, SPAIN

来源：

PHYSICAL REVIEW B | 1996年 / 53卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.53.9509

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this paper we present nonlocal kinetic-energy functionals T[n] within the average density approximation (ADA) framework, which do not require any extra input when applied to any electron system and recover the exact kinetic energy and the linear response function of a homogeneous system. in contrast with previous ADA functionals, these present good behavior of the long-range tail of the exact weight function, The averaging procedure for the kinetic functional (averaging the Fermi momentum of the electron gas, instead of averaging the electron density) leads to a functional without numerical difficulties in the calculation of extended systems, and it gives excellent results when applied to atoms and jellium surfaces.

引用

页码：9509 / 9512

页数：4

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