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Two-body interatomic potentials for He, Ne, Ar, Kr, and Xe from ab initio data

2019; American Institute of Physics; Volume: 150; Issue: 13 Linguagem: Inglês

10.1063/1.5085420

1520-9032

Ulrich K. Deiters, Richard J. Sadus,

Phase Equilibria and Thermodynamics

A new method is reported for developing accurate two-body interatomic potentials from existing ab initio data. The method avoids the computational complexity of alternative methods without sacrificing accuracy. Two-body potentials are developed for He, Ne, Ar, Kr, and Xe, which accurately reproduce the potential energy at all inter-atomic separations. Monte Carlo simulations of the pressure, radial distribution function, and isochoric heat capacity using the simplified potential indicate that the results are in very close, and sometimes almost indistinguishable, agreement with more complicated current state-of-the-art two-body potentials.