ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Bond-order potentials for bridging the electronic to atomistic modelling hierarchies

Date: 05.03.2009
Place: Winter School on Multiscale Simulation Methods in Molecular Sciences, Forschungszentrum Jülich, Germany

Ralf Drautz

Robust interatomic potentials must be able to describe the making and breaking of interatomic bonds in a computationally efficient format so that the potentials may be employed in large scale atomistic simulations. We summarize the fundamentals of such potentials, the bond-order potentials, and their derivation from the electronic structure. By coarse graining the tight binding electronic structure and relating it to the local atomic environment, the bond-order potentials are derived as quantum-mechanical footed effective interatomic interactions.

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