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

Novel analytic bond-order potentials (BOPs) may be derived for atomistic simulations by coarse-graining the electronic structure within the orthogonal two-centre tight-binding (TB) representation. We show that these BOPs allow the concept of single, double, triple and conjugate bonds in carbon systems to be quantified, so that they provide the first ‘classical ’ interatomic potentials that handle both structural differentiation and radical formation naturally within their remit. Finally, we indicate that this recently developed BOP formalism allows explicit, analytic expressions for the environmental dependence of the TB bond integrals to be derived, thereby providing a systematic methodology for bridging from the electronic to atomistic modelling hierarchies. 2002 Elsevier Science B.V. All rights reserved. The modelling and simulation of materials is a challenging task as it often involves linking the world of the electron theorist to the world of the continuum engineer, thereby spanning at least twelve orders of magnitude in either length or time. This linking is achieved by successively coarse-graining the problem [1]. Firstly, the elec