ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


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

T. Hammerschmidt, R. Drautz.

J. Grotendorst, N. Attig, S. Blügel, D. Marx,

Multiscale Simulation Methods in Molecular Science, John von Neumann Institute for Computing, Jülich, 229-246, (2009)

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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