dorsal/arxiv
View SchemaOn the degeneracy of atomic states within exact-exchange (spin-) density functional theory
| Authors | S. Pittalis, S. Kurth, E. K. U. Gross |
|---|---|
| Categories | |
| ArXiv ID | physics/0605032 |
| URL | https://arxiv.org/abs/physics/0605032 |
| DOI | 10.1063/1.2338038 |
Abstract
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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"abstract": "The problem of degenerate ground states of open-shell atoms is investigated\nin spin-restricted and unrestricted density functional theory using the exact\nexchange energy functional. For the spin-unrestricted case, spurious energy\nsplittings of the order of 2 to 3 kcal/mol are found for atoms of the second\nand third period which is larger than the splittings obtained from recently\nproposed approximate exchange functionals depending explicitly on the current\ndensity. In remarkable contrast, for spin-restricted calculations the\ndegeneracy of different atomic ground states is recovered to within less than\n0.6 kcal/mol.",
"arxiv_id": "physics/0605032",
"authors": [
"S. Pittalis",
"S. Kurth",
"E. K. U. Gross"
],
"categories": [
"physics.atom-ph"
],
"doi": "10.1063/1.2338038",
"title": "On the degeneracy of atomic states within exact-exchange (spin-) density functional theory",
"url": "https://arxiv.org/abs/physics/0605032"
},
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