Nonuniqueness of the Potentials of Spin-Density-Functional Theory
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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 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.
Phys. Rev. Lett. 86, 5546-5549 (2001)