Dresden 2014 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 10: Computational Materials Modelling II - Theory/Numerics
MM 10.5: Vortrag
Montag, 31. März 2014, 12:45–13:00, IFW D
Efficient implementation of analytic bond-order potentials — •Thomas Hammerschmidt1, Sebastian Schreiber1, Bernhard Seiser2, Michael Ford2, David Pettifor2, and Ralf Drautz1 — 1ICAMS, Ruhr-Universität Bochum, Germany — 2MML, University of Oxford, United Kingdom
The bond-order potentials (BOPs) are based on tight-binding (TB) models that are derived from density-functional theory. The BOPs provide an approximation to the TB energy that can be systematically improved by increasing the number of moments considered in the expansion. At the lowest level of two moments, the BOPs are equivalent to the Finnis-Sinclair potential and the closely related embedded-atom method. By taking into account higher moment contributions a systematic convergence to the TB energy is observed. We present an efficient implementation of analytic BOPs in close connection to a review of the BOP methodology. We will particularly discuss the fast identification of self-returning hoppings paths, the linear-scaling implementation of analytic forces and the performance of different self-consistency schemes. We will present recent results for several materials to illustrate the application to large-scale simulations.