Spinpolarization in the SCC-DFTB formalism

Christof Köhler, c.koehler@phys.uni-paderborn.de1, Gotthard Seifert2, and Thomas
Frauenheim1. (1) Bremen Center for Computational Materials Science, Bremen
University, Bibliotheksstrasse 1, 28359 Bremen, Germany, (2) Department of
Chemistry, Dresden University of Technology, Bergstrasse 66b, 01062 Dresden,
Germany

We give an overview of the treatment of spinpolarization effects within the
self-consistent charge density-functional based tight-binding (SCC-DFTB)
method. Results of the application of the spinpolarized SCC-DFTB for the
magnetic properties of iron clusters and the calculation of EPR isotropic
hyperfine coupling constants of small organic molecules will be presented. We
will give details of the treatment of the 3d electrons versus the 4s electrons
in the calculations of the iron clusters, leading to modifications in the
self-consistent charge formulation of SCC-DFTB.