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Abstract

The development of accurate and transferable models to describe the behaviour of multicomponent systems is attracting considerable interest in materials modelling. Tight-binding models derived from density functional theory potentially provide an accurate and systematic approach to this problem. We introduce a methodology for environmental tight-binding (ETB) in which both the overlap and environmental contributions to the electronic structure are included. In order to implement the resulting ETB models within linear-scaling tight-binding approaches, a method for the evaluation of the screening matrix has been developed, based on a Chebyshev expansion of the inverse of the overlap matrix. The resultant linear-scaling environmental tight-binding framework has been applied to a number of relevant material systems, and the transferability and scalability of the approach is discussed. The present contribution outlines our attempts to extend the tight-binding approach towards larger-scale molecular dynamics simulations within a linear-scaling framework.