Environment-Dependent Tight-Binding Potential Models

Abstract

The use of tight-binding formalism to parametrize the electronic structures of crystals and molecules has been a subject of continuous interest since the pioneering work of Slater and Koster [1] half a century ago. In the last 15 years, tight-binding method has attracted even more attention due to the development of tight-binding total energy models that can provide interatomic forces for molecular dynamics simulations of materials [2–7]. The simplicity of the tight-binding description makes the method very promising for large scale electronic calculations and atomistic simulations [8, 9]. However, studies of complex systems require that the tight-binding parameters should be “transferable” [4], i.e., should be able to describe accurately the electronic structure and total energy of a material in different bonding configurations. Although tight-binding molecular dynamics has been successfully applied to a number of interesting systems such as carbon fullerenes and carbon nanotubes [10–12], the transferability of tight-binding potentials is still a major issue that hinders the wide spread application of the method to more materials of current interest.