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From the Green’s Function in Tight-Binding Representation to Interatomic Many-body Potentials

Shaojun LIU , Xiaobo WEI , Zhaodou CHEN , Jun CAI , Benkun MA

材料科学技术(英)

In this paper, we deduce the analytical form of many-body interatomic potentials based on the Green’s function in tight-binding representation. The many-body potentials are expressed as the functions of the hopping integrals, which are the physical origin of cohesion of atoms. For the simple case of s-valent system, the inversion of the many-body potentials is discussed in detail by using the lattice inversion method.

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