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Phys Rev Lett. 2001 Jun 11;86(24):5546-9.

Nonuniqueness of the potentials of spin-density-functional theory.

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  • 1Instituto de Química de São Carlos, Universidade de São Paulo, Caixa Postal 780, São Carlos, 13560-970 SP, Brazil.


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 examples of distinct sets of potentials with the same ground-state 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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