RELIABILITY OF PSEUDOPOTENTIAL CHARGE-DENSITIES

被引：27

作者：

SCHLUTER, M

KERKER, G

HO, KM

COHEN, ML

ZUNGER, A

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

来源：

PHYSICAL REVIEW LETTERS | 1979年 / 42卷 / 08期

关键词：

D O I：

10.1103/PhysRevLett.42.540

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

An analysis of the charge-density and energy-level separations for the Si2 molecule is made using local semiempirical and nonlocal first-principles pseudopotentials. The results are compared with Hartree-Fock-Slater all-electron calculations. It is demonstrated that pseudopotential calculations for molecules are reliable, and that recent objections based on charge-density topology are unwarranted. © 1979 The American Physical Society.

引用

页码：540 / 543

页数：4

共 13 条

[1]

APPELBAUM JA, 1976, REV MOD PHYS, V48, P3

[2]

APPELBAUM JA, 1973, PHYS REV B, V8, P1772

[3] SELF-CONSISTENT PSEUDOPOTENTIAL METHOD FOR LOCALIZED CONFIGURATIONS - MOLECULES [J].