Interatomic potentials from first-principles calculations: the force-matching method

TL;DR

This paper introduces a force-matching method to derive highly accurate interatomic potentials from first-principles data, enabling efficient simulations of diverse atomic systems.

Contribution

The paper presents a novel scheme for extracting optimal interatomic potentials by fitting to ab initio forces, overcoming traditional fitting limitations.

Findings

Successfully fitted a glue potential for aluminum

Achieved accuracy comparable to ab initio calculations

Applicable to various atomic configurations including surfaces and liquids

Abstract

We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic configurations, including surfaces, clusters, liquids and crystals at finite temperature. The extensive data set overcomes the difficulties encountered by traditional fitting approaches when using rich and complex analytic forms, allowing to construct potentials with a degree of accuracy comparable to that obtained by ab initio methods. A glue potential for aluminum obtained with this method is presented and discussed.