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

E. Orestes·T. Marcasso·K. Capelle
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Abstract

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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E. Orestes, T. Marcasso, K. Capelle. 2003-06-16. Density-functional calculation of ionization energies of current-carrying atomic states. https://doi.org/10.1103/physreva.68.022105

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