PSEUDOENERGIES FOR SIMULATIONS ON METALLIC SYSTEMS

被引：139

作者：

PEDERSON, MR

JACKSON, KA

机构：

[1] Complex Systems Theory Branch, Naval Research Laboratory, Washington

来源：

PHYSICAL REVIEW B | 1991年 / 43卷 / 09期

关键词：

D O I：

10.1103/PhysRevB.43.7312

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A variational treatment of the occupation numbers in the local-density approximation that incorporates variable pseudoenergies, rather than the Kohn-Sham eigenvalues, into the Fermi-Dirac distribution functions is introduced. Iterative gradient algorithms are used for direct variation of the pseudoenergies. Static and quasidynamical simulations on C2, Al4, and Al12Mn are presented.

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页码：7312 / 7315

页数：4

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