Interatomic Potentials from First-Principles Calculations: The Force-Matching Method

Abstract

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