Relativistic parameterization of the SCC-DFTB method

Henryk A. Witek, hwitek@mail.nctu.edu.tw, Institute of Molecular Science and
Department of Applied Chemistry, National Chiao Tung University, 1001 Ta Hsueh
Rd., 30050 Hsinchu, Taiwan

A new parameterization scheme for the DFTB and SCC-DFTB methods will be
discussed. It is based on numerical solutions of the atomic Dirac equation. The
previously used scheme, based on Schrödinger equation, allowed for
parameterizing DFTB for only lighter elements. The new scheme, owing to
inclusion of relativistic effects, provides an appropriate framework to develop
a full set of Slater-Koster files for all the periodic table of
elements. Advantages of the new approach will be demonstrated and discussed.