Energy lowering of current-carrying single-particle states in open-shell atoms due to an exchange-correlation vector potential

摘要

Current density functional theory is used to calculate perturbatively the 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 with 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 with 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. (c) 2005 Wiley Periodicals, Inc.