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Numerical View of Kiel

The DFG-Priority Program 1145 Modern and universal first-principles methods for many-electron systems in chemistry and physics in cooperation with the GAMM Committee Efficient numerical methods for pdes and the Christian-Albrechts-University of Kiel organises the workshop

1st Scientific Computing Seminar

Numerical Analysis in Quantum Chemistry

Christian-Albrechts-University of Kiel, Germany
June 28th to 30th, 2004.

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Lecture on Tuesday, 29th of June, 2004

18.05 - 18.35V. Popescu, H. Ebert, R. Zeller, P. H. Dederichs (München):
A fully relativistic implementation of the screened Korringa-Kohn-Rostoker Green's Function method

Ab initio methods developed within the Spin Density Functional Theory either in its Local Density Approximation (LSDA) or accounting for higher terms (GGA) are nowadays the basis for many theoretical investigations on electronic and magnetic properties of solids.

Among these, the Green's function method based on the multiple scattering theory (KKR-GF), since not requiring a translational invariance of the underlying system, is of particular flexibility. About a decade ago, this approach has been brought to a computationally extremely efficient order-$N$ form (screened KKR-GF method).

A fully relativistic implementation of this method will be presented, which allows one to account for spin polarization and all relativistic effects - including spin-orbit coupling - on equal footing. Several examples of its practical application in calculating the electronic and magnetic properties of different systems will be presented. This includes disordered systems, non-collinear magnetic configurations, supported or embedded clusters in three or two dimensions. Appropriate extensions can be made to allow for the calculation of response coefficients or spectroscopic properties.

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