Angular-Dependent Many-Atom Bond-Order Potentials
The state-of-the-art many-atom potentials for the bond order, which are derived within tight binding Hückel theory, are shown to be promising tools in modeling of the structural properties of materials. Explicit angular dependence of these potentials is naturally derived on the theoretical basis of the exact many-atom expansion theorem for the bond order. It is shown that a good convergence is achieved by satisfying a sum rule for the intersite Green’s function.
KeywordsBond Order Tight Binding Atomistic Simulation Interference Term Interatomic Potential
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