| Issue |
Europhys. Lett.
Volume 72, Number 4, November 2005
|
|
|---|---|---|
| Page(s) | 611 - 617 | |
| Section | Condensed matter: electronic structure, electrical, magnetic, and optical properties | |
| DOI | https://doi.org/10.1209/epl/i2005-10285-9 | |
| 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
Received:
16
July
2005
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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