Recent developments and applications of the DFTB (Density Functional Tight
Binding) method

Keiji Morokuma, morokuma@emory.edu, Cherry L. Emerson Center for Scientific
Computation and Department of Chemistry, Emory University, 1515 Dickey Drive,
Atlanta, GA 30322

The DFTB method, developed by groups in Paderborn and Dresden, is a
semiempirical two-center approximation to the density functional method, and has
been shown to provide reasonable reliability at modest cost. Our group
(G. Zheng, H. Witek, S. Irle, and many others) has been involved in further
development of the method on three fronts: 1. analytical geometrical second
derivative and numerical derivative of gradient with respect to external
electric field, 2. determination of parameters for first row transition metals
with HCNO atoms, 3. implementation of DFTB in the Gaussian package. I will
report on our recent progresses on these developments. We have applied the DFTB
as stand alone or with the ONIOM(DFT:DFTB) scheme, sometimes combined with
molecular dynamics (MD), to many nanostructure and catalysis
applications. Author affiliation also at Fukui Institute for Fundamental
Chemistry, Sakyo, Kyoto University, Kyoto, Japan