Self-consistent tight-binding method

Abstract

A self-consistent tight-binding formalism is described. The self-consistency is achieved by the introduction of a chemical hardness matrix and a generalization of the Hückel model to make the tight-binding Hamiltonian an implicit functional of the charge density. Studies of the band structures of diamond and face-centered cubic Si demonstrate that the method has very good transferability and shows promise for applications to systems involving large charge transfer. Also, the method can easily be implemented to study spin-polarized systems.