Dresden 2006 – wissenschaftliches Programm
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MA: Magnetismus
MA 26: Electron Theory
MA 26.1: Vortrag
Donnerstag, 30. März 2006, 10:15–10:30, HSZ 401
Spin-polarised systems treated with a relativistic optimised potential method. — •D. Ködderitzsch and H. Ebert — Ludwig-Maximilians-Universität München, Department Chemie, Physikalische Chemie, Germany
The optimised effective potential (OEP) method (OPM) opens a way to explore
orbital dependent exchange-correlation (xc) functionals (Exc) within
density-functional theory (DFT) in order to tailor new functionals for, e. g.
an improved description of spin-orbit induced orbital magnetism.
Here we present the first implementation of a spin-polarised fully
relativistic OPM-method (ROPM) for open-shell systems. We have reformulated
the ROPM in terms of Green’s functions and sketch our subsequent
implementation within the framework of the KKR-scattering theory for
spin-polarised solids. We adopted and extended different approaches for
solving the ROEP-equation [1,2,3] and present first applications to open-shell
systems (free atoms) using exact exchange in our approximation for Exc.
Further we outline our route towards an implementation for magnetic solids
including the random-phase approximation for the correlation functional and
make contact to current-DFT.
[1] J.D. Talman and W.F. Shadwick, Phys. Rev. A 14, 36 (1976).
[2] T.Kreibich et al., Phys. Rev A 57, 138 (1998).
[3] S.Kümmel and J.P.Perdew, Phys. Rev Lett. 90, 43004 (2003).