Density-functional calculation of ionization energies of current-carrying atomic states

Details Density-functional calculation of ionization energies of current-carrying atomic states Density-functional calculation of ionization energies of current-carrying atomic states

2003-06-16

arxiv.org/abs/cond-mat/0306413v1

Phys. Rev. A 68, p. 022105 (2003)

Physics

Condensed Matter

Materials Science

7 pages, 2 tables, accepted by Phys. Rev. A

Scientific paper

10.1103/PhysRevA.68.022105

Current-density-functional theory is used to calculate ionization energies of current-carrying atomic states. A perturbative approximation to full current-density-functional theory is implemented for the first time, and found to be numerically feasible. Different parametrizations for the current-dependence of the density functional are critically compared. Orbital currents in open-shell atoms turn out to produce a small shift in the ionization energies. We find that modern density functionals have reached an accuracy at which small current-related terms appearing in open-shell configurations are not negligible anymore compared to the remaining difference to experiment.

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