ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Environmental linear-scaling tight-binding for multicomponent metallic alloys

Date: 13.03.2013
Time: 5:00 p.m.
Place: DPG Spring Meeting 2013, Regensburg, Germany

Eunan McEniry
Georg Madsen
Ralf Drautz

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.

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