Orbital polarization in the Kohn-Sham-Dirac theoryH. Eschrig, M. Sargolzaei, K. Koepernik and M. Richter
Leibniz-Institute for Solid State and Materials Research, IFW Dresden e.V. D-01171 Dresden, Germany
received 16 July 2005; accepted in final form 23 September 2005
published online 19 October 2005
So far, density functional theory has been lacking a deeper theoretical basis of orbital polarization energies. A systematic derivation of orbital polarization corrections from four-current density functional theory is presented. Numerical results for orbital polarization energies of 3d and 4f ions are given. The results compare nicely with frequently employed empirical orbital polarization corrections.
71.15.Mb - Density functional theory, local density approximation, gradient and other corrections.
31.15.Ew - Density-functional theory.
71.15.Rf - Relativistic effects.
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