Many-Body Effective Interatomic Potentials from Inversion of Cohesive Energy Curves
Abstract
An exact procedure is presented for inverting cohesive energy curves to obtain the radial and angular functions in many-body effective interatomic potentials. The inversion reveals the coordination dependence of the two-body term in a given material, from cohesive energy curves of different crystalline phases. It also provides insight into the form of angular functions of the three-body term and other general features of bonding. As an important example, we discuss inversion of {\it ab initio} cohesive energy curves for silicon. The resulting potential performs well in defect applications, without having been fitted to any defect structures.Keywords
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