Classical interaction potentials for diverse materials from ab initio data: a review of potfit

TL;DR

This review discusses the potfit software for generating effective interatomic potentials from ab initio data, highlighting recent features and demonstrating its application to diverse materials.

Contribution

It introduces new capabilities of potfit, including advanced interaction models and optimization techniques, expanding its applicability for molecular dynamics simulations.

Findings

Potfit can now optimize angular, charge, and electron-temperature-dependent potentials.

The software effectively models phonons, fracture, and laser-irradiated silicon.

Enhanced features improve the accuracy and versatility of potential generation.

Abstract

Force matching is an established technique to generate effective potentials for molecular dynamics simulations from first-principles data. This method has been implemented in the open source code potfit. Here, we present a review of the method and describe the main features of the code. Particular emphasis is placed on the features added since the initial release: interactions represented by analytical functions, differential evolution as optimization method, and a greatly extended set of interaction models. Beyond the initially present pair and embedded-atom method potentials, potfit can now also optimize angular dependent potentials, charge and dipolar interactions, and electron-temperature-dependent potentials. We demonstrate the functionality of these interaction models using three example systems: phonons in type I clathrates, fracture of {\alpha}-alumina, and laser-irradiated silicon.