PARAMETERIZED LOCAL SPIN-DENSITY EXCHANGE-CORRELATION ENERGIES AND POTENTIALS FOR ELECTRONIC-STRUCTURE CALCULATIONS .1. ZERO TEMPERATURE FORMALISM

被引：8

作者：

MACLAREN, JM ^{[1
]}

CLOUGHERTY, DP ^{[1
]}

MCHENRY, ME ^{[1
]}

DONOVAN, MM ^{[1
]}

机构：

[1] UNIV CALIF LOS ALAMOS SCI LAB,DIV MAT SCI & TECHNOL,LOS ALAMOS,NM 87545

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1991年 / 66卷 / 2-3期

关键词：

D O I：

10.1016/0010-4655(91)90084-X

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Commonly used approximate forms for the exchange-correlation energy and potential within the local density approximation are summarised, and FORTRAN code is included for the evaluation of these various forms. Included are the following: X-alpha, Kohn-Sham-Gaspar, Hedin-Lundqvist, Gunnarsson-Lundqvist-Wilkins, Janak-Moruzzi-Williams, Von Barth-Hedin, Ceperley-Alder (Perdew-Zunger), and Ceperly-Alder (Vosko-Wilk-Nusair). Both the Vosko-Wilk-Nusair and the Von Barth-Hedin expressions for spin interpolation between paramagnetic and ferromagnetic limits are also provided.

引用

页码：383 / 391

页数：9

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