Looking at DFTB from a semiempirical perspective

Walter Thiel, thiel@mpi-muelheim.mpg.de, Max-Planck-Institut für
Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470, Mülheim an der Ruhr, Germany

The DFTB approach can be viewed as a simplified implementation of density
functional theory (DFT) or as a semiempirical method with tight-binding (TB)
integral approximations and DFT-inspired integral evaluation. The lecture will
discuss the DFTB approach in relation to conventional MNDO-type semiempirical
methods, both with regard to formalism and performance. It will also cover
recent semiempirical OMx-type methods with orthogonalization corrections.