STEEPEST-DESCENT DETERMINATION OF OCCUPATION NUMBERS AND ENERGY MINIMIZATION IN THE LOCAL-DENSITY APPROXIMATION

被引：50

作者：

AVERILL, FW ^{[1
]}

PAINTER, GS ^{[1
]}

机构：

[1] JUDSON COLL,ELGIN,IL 60123

来源：

PHYSICAL REVIEW B | 1992年 / 46卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.46.2498

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A method based on steepest-descent algorithms is described for calculating one-electron occupation numbers in finite-atomic-cluster calculations. Unlike zero-temperature Fermi-Dirac statistics, the technique can be used to determine fractional occupation numbers in those cases where they give the lowest self-consistent-field energy. Applications to the iron atom and an iron-aluminum cluster illustrate the principles of the method.

引用

页码：2498 / 2502

页数：5

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[2]

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[3]

HARRIS J, 1979, INT J QUANTUM CHEM, V13, P189

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