Nonuniqueness of the Potentials of Spin-Density-Functional Theory
- 11 June 2001
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 86 (24) , 5546-5549
- https://doi.org/10.1103/physrevlett.86.5546
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.Keywords
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