Self-consistent tight-binding molecular-dynamics method for cluster studies

The Hubbard-type tight-binding (TB) Hamiltonian is generalized to incorporate effects of charge transfer efficiently into the TB (Slater-Koster-type) parameters. The generalization is such that charge transfer as well as Madelung-type interactions are included in a self-consistent manner. In particular, the intrasite Coulomb interactions of our Hubbard Hamiltonian are calculated from the chemical hardness matrices, and are used to modify the diagonal elements of the TB Hamiltonian. The proposed computational scheme is applied in the studies of Si and Ni clusters.

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