Nonuniqueness of the potentials of spin-density-functional theory.
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.
Capelle
K
K
Instituto de Química de São Carlos, Universidade de São Paulo, Caixa Postal 780, São Carlos, 13560-970 SP, Brazil.
Vignale
G
G