SOLID-STATE APPROACH TO THE ELECTRONIC-STRUCTURE OF MOLECULES - SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATION OF O-2

被引：9

作者：

KERKER, GP

ZUNGER, A

COHEN, ML

SCHLUTER, M

机构：

[1] UNIV CALIF BERKELEY,DEPT PHYS,BERKELEY,CA 94720

[2] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & MOLEC RES,BERKELEY,CA 94720

[3] BELL TEL LABS INC,MURRAY HILL,NJ 07974

来源：

SOLID STATE COMMUNICATIONS | 1979年 / 32卷 / 04期

关键词：

D O I：

10.1016/0038-1098(79)90953-0

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A first principles non-local pseudopotential method is used to solve the SCF equation for a molecule in the density functional approach. A superlattice technique is applied which allows an expansion of the molecular wavefunction in terms of a mixed basis set consisting of plane waves and localized orbitals. The efficiency of the method is demonstrated for the O2 molecule. © 1979.

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收藏

页码：309 / 312

页数：4

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