COMPARISON OF QUASI-HARTREE-FOCK WAVE-FUNCTIONS FOR LITHIUM HYDRIDE

被引：5

作者：

ASTHALTER, T

WEYRICH, W

HARKER, AH

KUNZ, AB

ORLANDO, R

PISANI, C

机构：

[1] AEA IND TECHNOL,HARWELL LAB,OXFORD OX11 0RA,ENGLAND

[2] MICHIGAN TECHNOL UNIV,DEPT PHYS,HOUGHTON,MI 49931

[3] UNIV TURIN,DEPT INORGAN PHYS & MAT CHEM,I-10125 TURIN,ITALY

来源：

SOLID STATE COMMUNICATIONS | 1992年 / 83卷 / 09期

关键词：

D O I：

10.1016/0038-1098(92)90152-Y

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We compare the Hartree-Fock wave-functions for crystalline LiH obtained either with a standard Crystalline-Orbital-LCAO procedure or following the Adams-Gilbert-Kunz (AGK) prescription. Total energy, band-structure, reciprocal form factors [B(r)] are taken as a reference, for checking the quality of the wave-function. The influence of the inclusion of high angular-quantum-number functions in the AGK basis set is explored.

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页码：725 / 730

页数：6

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