Local correlation energies of two-electron atoms and model systems

被引:64
|
作者
Huang, CJ [1 ]
Umrigar, CJ [1 ]
机构
[1] CORNELL UNIV, CTR THEORY, ITHACA, NY 14853 USA
来源
PHYSICAL REVIEW A | 1997年 / 56卷 / 01期
关键词
D O I
10.1103/PhysRevA.56.290
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
We present nearly local definitions of correlation energy density, and its potential and kinetic components, and evaluate them for several two-electron systems. This information should provide valuable guidance in constructing better correlation functionals than those in common use. In addition, we demonstrate that the quantum chemistry and the density-functional definitions of the correlation energy rapidly approach one another as the atomic number increases.
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页码:290 / 296
页数:7
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