ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Efficient implementation of analytic bond-order potentials

Date: 31.03.2014
Place: DPG Spring Meeting 2014, Dresden, Germany

Thomas Hammerschmidt
Sebastian Schreiber
Bernhard Seiser, Department of Materials, University of Oxford, Oxford, United Kingdom
Michael Ford, Department of Materials, University of Oxford, Oxford, United Kingdom
David Pettifor, Department of Materials, University of Oxford, Oxford, United Kingdom
Ralf Drautz

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.

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