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Nonuniqueness of the Potentials of Spin-Density-Functional Theory

K. Capelle·G. Vignale
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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, and general arguments that uniqueness should not occur in SDFT and other generalized density-functional theories are given. As a consequence, various types of applications of SDFT require significant corrections or modifications.

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BibTeXRIS

K. Capelle, G. Vignale. 2000-06-07. Nonuniqueness of the Potentials of Spin-Density-Functional Theory. https://doi.org/10.1103/physrevlett.86.5546

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