Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory

被引：387

作者：

Yang, WT ^{[1
]}

Zhang, YK

Ayers, PW

机构：

[1] Duke Univ, Dept Chem, Durham, NC 27708 USA

[2] Univ N Carolina, Dept Chem, Chapel Hill, NC 27599 USA

来源：

PHYSICAL REVIEW LETTERS | 2000年 / 84卷 / 22期

关键词：

D O I：

10.1103/PhysRevLett.84.5172

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

For a linear combination of electron densities of degenerate ground states, it is shown that the value of any energy functional is the ground state energy, if the energy functional is exact for ground state densities, size consistent, and translational invariant. The corresponding functional of kinetic and inter action energy is the linear combination of the functionals of the degenerate densities. Without invoking ensembles, it is shown that the energy functional of fractional number electrons is a series of straight lines interpolating its values at integers. These results underscore the importance of grand canonical ensemble formulation in density functional theory.

引用

页码：5172 / 5175

页数：4

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