Nonuniqueness of the potentials of spin-density-functional theory

被引:93
作者
Capelle, K
Vignale, G
机构
[1] Univ Sao Paulo, Inst Quim Sao Carlos, BR-13560970 Sao Carlos, SP, Brazil
[2] Univ Missouri, Dept Phys & Astron, Columbia, MO 65211 USA
基金
美国国家科学基金会;
关键词
D O I
10.1103/PhysRevLett.86.5546
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
It is shown that, contrary to widely held beliefs, the potentials of spin-density-functional theory (SDFT) are not unique functionals of the spin densities. Explicit tramples of distinct sets of potentials with the same ground-stale densities are constructed. These findings imply that the zero-temperature exchange-correlation energy is not always a differentiable functional of the spin density. As a consequence, various types of applications of SDFT must be critically reexamined.
引用
收藏
页码:5546 / 5549
页数:4
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