Energy lowering of current-carrying single-particle states in open-shell atoms due to an exchange-correlation vector potential
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.
Keywords
Cite
@article{arxiv.physics/0412133,
title = {Energy lowering of current-carrying single-particle states in open-shell atoms due to an exchange-correlation vector potential},
author = {E. Orestes and A. B. F. da Silva and K. Capelle},
journal= {arXiv preprint arXiv:physics/0412133},
year = {2015}
}
Comments
13 pages, accepted by Int. J. Quantum Chem