Density-Functional
based Tight-Binding (DFTB) method (“Approximate DFT Method”)
Extended Hückel
type method using atomic parameters from DFT (PBE), diatomic repulsive potentials from B3LYP
• Seifert, Eschrig (1980-86): STO-LCAO; 2-center approximation
• Porezag et al. (1995): efficient
parameterization scheme: NCC-DFTB
• Elstner et al. (1998): charge self-consistency: SCC-DFTB
• Köhler et al. (2001): spin-polarized DFTB: s-SCC-DFTB
Dispersion energy
by adding empirical London term: SCC-DFTB-D
Analytical Hessian now available:
Witek, Irle, Morokuma: JCP, JCC (2004)
