Potfit: effective potentials from ab-initio data

Abstract

We present a program called potfit which generates an effective atomic interaction potential by matching it to a set of reference data computed in first-principles calculations. It thus allows to perform large-scale atomistic simulations of materials with physically justified potentials. We describe the fundamental principles behind the program, emphasizing its flexibility in adapting to different systems and potential models, while also discussing its limitations. The program has been used successfully in creating effective potentials for a number of complex intermetallic alloys, notably quasicrystals.