期刊
PHYSICAL REVIEW LETTERS
卷 86, 期 24, 页码 5546-5549出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.86.5546
关键词
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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.
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