A corrective potential for hydrogen in density functional calculations

被引：2

作者：

Andrews, SB ^{[1
]}

Burton, NA ^{[1
]}

Hillier, IH ^{[1
]}

机构：

[1] Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 280卷 / 1-2期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0009-2614(97)01098-1

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A method is presented for correcting some of the errors associated with the hydrogen atom description in the local density approximation (LDA) of density functional theory, by modification of a single pseudopotential parameter. The method incurs no extra computational effort within the plane wave pseudopotential formalism and should easily be adapted for other basis sets and electronic structure methods. (C) 1997 Elsevier Science B.V.

引用

页码：73 / 78

页数：6

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