dorsal/arxiv
View SchemaEnergy lowering of current-carrying single-particle states in open-shell atoms due to an exchange-correlation vector potential
| Authors | E. Orestes, A. B. F. da Silva, K. Capelle |
|---|---|
| Categories | |
| ArXiv ID | physics/0412133 |
| URL | https://arxiv.org/abs/physics/0412133 |
| DOI | 10.1002/qua.20575 |
| Journal | Int. J. Quantum Chem. 103, p. 516 (2005) |
Abstract
Current-density-functional theory is used to perturbatively calculate single-particle energies of open-shell atoms prepared in a current-carrying state. We focus on the highest occupied such energy, because its negative is, in principle, the exact ionization energy. A variety of different density functionals and calculational schemes are compared with each other and experiment. When the atom is prepared in a current-carrying state, a current-dependent exchange-correlation functional is found to slightly lower the single-particle energy of the current-carrying orbital, as compared to a calculation using standard (current independent) density functionals for the same system. The current-dependent terms in the exchange-correlation functional thus provide additional stabilization of the current-carrying state.
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"abstract": "Current-density-functional theory is used to perturbatively calculate\nsingle-particle energies of open-shell atoms prepared in a current-carrying\nstate. We focus on the highest occupied such energy, because its negative is,\nin principle, the exact ionization energy. A variety of different density\nfunctionals and calculational schemes are compared with each other and\nexperiment. When the atom is prepared in a current-carrying state, a\ncurrent-dependent exchange-correlation functional is found to slightly lower\nthe single-particle energy of the current-carrying orbital, as compared to a\ncalculation using standard (current independent) density functionals for the\nsame system. The current-dependent terms in the exchange-correlation functional\nthus provide additional stabilization of the current-carrying state.",
"arxiv_id": "physics/0412133",
"authors": [
"E. Orestes",
"A. B. F. da Silva",
"K. Capelle"
],
"categories": [
"physics.chem-ph",
"cond-mat.mtrl-sci",
"physics.atom-ph"
],
"doi": "10.1002/qua.20575",
"journal_ref": "Int. J. Quantum Chem. 103, p. 516 (2005)",
"title": "Energy lowering of current-carrying single-particle states in open-shell atoms due to an exchange-correlation vector potential",
"url": "https://arxiv.org/abs/physics/0412133"
},
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