Volume 72, Number 4, November 2005
|Page(s)||611 - 617|
|Section||Condensed matter: electronic structure, electrical, magnetic, and optical properties|
|Published online||19 October 2005|
Orbital polarization in the Kohn-Sham-Dirac theory
Leibniz-Institute for Solid State and Materials Research, IFW Dresden e.V. D-01171 Dresden, Germany
Accepted: 23 September 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 and ions are given. The results compare nicely with frequently employed empirical orbital polarization corrections.
PACS: 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 31.15.Ew – Density-functional theory / 71.15.Rf – Relativistic effects
© EDP Sciences, 2005
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