Development of a Kohn-Sham like potential in the self-consistent atomic deformation model

被引：19

作者：

Mehl, MJ

Stokes, HT

Boyer, LL

机构：

[1] Complex Systems Theory Branch, Naval Research Laboratory, Washington

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1996年 / 57卷 / 10期

关键词：

ab initio calculations; electronic structure;

D O I：

10.1016/0022-3697(96)00005-4

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This is a brief description of how to derive the local 'atomic' potentials from the Self-Consistent Atomic Deformation (SCAD) model density functional. Particular attention is paid to the spherically averaged case.

引用

页码：1405 / 1407

页数：3

共 4 条

[1] A SELF CONSISTENT ATOMIC DEFORMATION MODEL FOR TOTAL ENERGY CALCULATIONS: APPLICATION TO FERROELECTRICS
Boyer, L. L.
Mehl, M. J.
[J]. FERROELECTRICS, 1993, 150 (01) : 13 - 24
[2] THEORY FOR FORCES BETWEEN CLOSED-SHELL ATOMS AND MOLECULES
GORDON, RG
KIM, YS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (06) : 3122 - &
[3] INHOMOGENEOUS ELECTRON-GAS
RAJAGOPAL, AK
CALLAWAY, J
[J]. PHYSICAL REVIEW B, 1973, 7 (05) : 1912 - 1919
[4] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS
KOHN, W
SHAM, LJ
[J]. PHYSICAL REVIEW, 1965, 140 (4A): : 1133 - &

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