Exchange-correlation energies and correlation holes for some two- and four-electron atoms along a nonlinear adiabatic connection in density functional theory

被引:36
作者
Pollet, R
Colonna, F
Leininger, T
Stoll, H
Werner, HJ
Savin, A [1 ]
机构
[1] CNRS, Chim Theor Lab, Paris, France
[2] Univ Paris 06, Chim Theor Lab, Paris, France
[3] CNRS, Phys Quant Lab, Toulouse, France
[4] Univ Toulouse 3, Phys Quant Lab, F-31062 Toulouse, France
[5] Univ Stuttgart, Inst Theoret Chem, D-7000 Stuttgart, Germany
关键词
correlation holes; density functional theory; exchange-correlation energies; nonlinear adiabatic connection;
D O I
10.1002/qua.10395
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The adiabatic connection procedure of density functional theory has been applied to two- and four-electron atomic systems by following a nonlinear path that leads from the noninteracting Kohn-Sham reference system to the physical one. We have calculated the exchange and correlation energies as the interaction strength is increased, as well as the densities of the corresponding correlation holes. (C) 2002 Wiley Periodicals, Inc.
引用
收藏
页码:84 / 93
页数:10
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