Institute of Physical Chemistry, University of Cologne, Luxemburger Str. 116, D-50939 Köln, Germany.
Centre for Computational Innovations, Swinburne University of Technology, P.O. Box 218, Hawthorn, Victoria 3122, Australia.
J Chem Phys. 2019 Apr 7;150(13):134504. doi: 10.1063/1.5085420.
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.
报道了一种从现有从头算数据开发准确双体原子间势的新方法。该方法避免了替代方法的计算复杂性，同时又不牺牲准确性。为 He、Ne、Ar、Kr 和 Xe 开发了双体势，这些势在所有原子间分离处都能精确地再现势能。使用简化势进行的压力、径向分布函数和等容热容的蒙特卡罗模拟表明，结果与更复杂的当前最先进的双体势非常接近，有时几乎无法区分。
