Electron correlation studies by means of local-scaling transformations and electron-pair density functions

被引:10
作者
Valderrama, EG [1 ]
Ugalde, JM [1 ]
机构
[1] Euskal Herriko Unibertsitatea, Kimika Fak, Donostia San Sebastian 20080, Euskadi, Spain
关键词
intracule; electron correlation; local scaling; Density Functional Theory; electron pair density;
D O I
10.1007/s10910-004-1465-5
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Electron correlation is one long standing problem of computational electronic structure theory. Even more, with the advent of the density functional theory and, in particular, with its Kohn-Sham implementation, the separation of the non-dynamical and dynamical components of the electron correlation has became an unavoidable requirement towards construction of reliable exchange-correlation functionals. In this paper, we address the analysis of the separation of the non-dynamical and dynamical electron correlation effects from two complementary viewpoints, namely, analysis of the correlation energy components and the analysis of the electron-pair density. The former approach will make use of the local-scaling transformations and the latter will be based on the study of intracule and extracule densities.
引用
收藏
页码:211 / 231
页数:21
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