LOCAL-SCALING TRANSFORMATION FUNCTION AND ATOMIC SHELL STRUCTURE IN DENSITY-FUNCTIONAL THEORY

被引：1

作者：

DEB, BM ^{[1
]}

DEY, BK ^{[1
]}

机构：

[1] JAWAHARLAL NEHRU CTR ADV SCI RES,BANGALORE 560012,INDIA

来源：

PRAMANA-JOURNAL OF PHYSICS | 1994年 / 42卷 / 02期

关键词：

LOCAL SCALING TRANSFORMATION; ATOMIC SHELL STRUCTURE; DENSITY FUNCTIONAL THEORY;

D O I：

10.1007/BF02847510

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The method of local scaling transformation in density functional theory calculates a transformation function (TRF) in order to generate an optimized atomic N-electron wave function from a trial density and a reference density/wave function. The TRFs f(r) for several atomic systems are studied and it is observed that the number of minima in df(r)/dr equals the number of atomic shells, except when rho = rho0 and f = r.

引用

页码：149 / 157

页数：9

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