Just another WordPress site - Ruhr-Universität Bochum

Abstract

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.