Tight-binding parametrization of transition metal elements from LCAO ab initio Hamiltonians

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We have performed ab initio calculations of Cu clusters using the DVM method [1]. The knowledge of the Hamiltonian matrix allows us to construct a tight-binding parameter set which reproduces the same eigenvalues. Furthermore, from the ab initio total energies, we construct an additional short-range repulsive interaction, which added to the tight-binding eigenvalues, yields the total energy. We have thus a tight-binding parametrization that allows us to perform molecular dynamics simulations of Cu clusters. We hope to use the same technique to get the tight-binding parameters of other magnetic and nonmagnetic transition metal atoms.