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

Ulrich K Deiters; Richard J Sadus

doi:10.1063/1.5085420

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

J Chem Phys. 2019 Apr 7;150(13):134504. doi: 10.1063/1.5085420.

Authors

Ulrich K Deiters¹, Richard J Sadus²

Affiliations

¹ Institute of Physical Chemistry, University of Cologne, Luxemburger Str. 116, D-50939 Köln, Germany.
² Centre for Computational Innovations, Swinburne University of Technology, P.O. Box 218, Hawthorn, Victoria 3122, Australia.

PMID: 30954035
DOI: 10.1063/1.5085420

Abstract

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.