New Development
for SWNT DFTB/MD in the Morokuma group:
Extension of DFTB Parameterization to Transition
Metal Elements
vs, p, and d orbitals are included in the parameterization scheme
vSpin-polarized correction energy needs to be explicitly considered (SDFTB)
v Self-consistency of a and b spin densities on
each shell of atoms is
important.
vRecently, we have
determined parameters of M-M and M-X (M = Ti, Fe, Co, and
Ni, and X = H, C, N, and O). The results will be published soon. More (such as X=S, P)
are coming soon.