COMPARISON OF THE HARRIS AND THE HOHENBERG-KOHN-SHAM FUNCTIONALS FOR CALCULATION OF STRUCTURAL AND VIBRATIONAL PROPERTIES OF SOLIDS

被引：33

作者：

POLATOGLOU, HM ^{[1
]}

METHFESSEL, M ^{[1
]}

机构：

[1] FRITZ HABER INST,W-1000 BERLIN 33,GERMANY

来源：

PHYSICAL REVIEW B | 1990年 / 41卷 / 09期

关键词：

D O I：

10.1103/PhysRevB.41.5898

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The Harris energy functional and overlapped free-atom charge densities are used to perform total-energy calculations for Si and C. Accurate results are obtained for elastic constants and phonon frequencies. The energy-volume curves for different phases of Si are reproduced well if a slightly contracted free-atom charge density is used. © 1990 The American Physical Society.

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页码：5898 / 5903

页数：6

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