Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces

A tight-binding total-energy (TBTE) method has been developed to interpolate between firstprinciples results describing the dissociation of molecules at surfaces. The TBTE scheme requires only a relatively small number of ab initio energies as input and gives a reliable global representation of the ab initio potential energy surface to within 0.1 eV… CONTINUE READING