On the degeneracy of atomic states within exact-exchange (spin-) density functional theory

Details On the degeneracy of atomic states within exact-exchange (spin-) density functional theory On the degeneracy of atomic states within exact-exchange (spin-) density functional theory

2006-05-03

arxiv.org/abs/physics/0605032v1

Physics

Atomic Physics

5 pages

Scientific paper

10.1063/1.2338038

The problem of degenerate ground states of open-shell atoms is investigated in spin-restricted and unrestricted density functional theory using the exact exchange energy functional. For the spin-unrestricted case, spurious energy splittings of the order of 2 to 3 kcal/mol are found for atoms of the second and third period which is larger than the splittings obtained from recently proposed approximate exchange functionals depending explicitly on the current density. In remarkable contrast, for spin-restricted calculations the degeneracy of different atomic ground states is recovered to within less than 0.6 kcal/mol.

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