Nuclear cusp conditions for components of the molecular energy density relevant for density-functional theory

被引：0
|
作者：
March, NH [1 ]
Howard, IA
Holas, A
Senet, P
Van Doren, VE
机构：
[1] Univ Antwerp, RUCA, Dept Phys, Groenenborgerlaan 171, B-2020 Antwerp, Belgium
[2] Univ Oxford, Oxford, England
[3] Polish Acad Sci, Inst Phys Chem, PL-01224 Warsaw, Poland
来源：
PHYSICAL REVIEW A | 2001年 / 63卷 / 01期
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D O I：
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中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
Nuclear cusp conditions are obtained for the full electron-electron interaction energy density as well as for the exchange and correlation energy densities of density-functional theory. Their form is the same as the form of the well known Kato cusp condition for the electron-number density. All these cusp conditions are valid for both the ground and excited states of a molecule or solid.
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页数：5
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