Nonuniqueness of the Potentials of Spin-Density-Functional Theory

Details Nonuniqueness of the Potentials of Spin-Density-Functional Theory Nonuniqueness of the Potentials of Spin-Density-Functional Theory

2000-06-07

arxiv.org/abs/cond-mat/0006116v1

Revised version published in Phys. Rev. Lett. 86 p. 5546 (2001)

Physics

Condensed Matter

Materials Science

4 pages, no figures

Scientific paper

10.1103/PhysRevLett.86.5546

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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