Physics – Chemical Physics
Scientific paper
2004-12-21
Int. J. Quantum Chem. 103, p. 516 (2005)
Physics
Chemical Physics
13 pages, accepted by Int. J. Quantum Chem
Scientific paper
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.
Capelle Klaus
da Silva B. F. A.
Orestes E.
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