Nonuniqueness of the Potentials of Spin-Density-Functional Theory

Klaus Capelle and G. Vignale
Phys. Rev. Lett. 86, 5546 – Published 11 June 2001
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Abstract

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.

  • Received 1 June 2000

DOI:https://doi.org/10.1103/PhysRevLett.86.5546

©2001 American Physical Society

Authors & Affiliations

Klaus Capelle

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

G. Vignale

  • Department of Physics and Astronomy, University of Missouri-Columbia, Columbia, Missouri 65211

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Vol. 86, Iss. 24 — 11 June 2001

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