Classical interaction potentials for diverse materials from ab initio data: a review of potfit. (18th September 2015)

• Record Type: Journal Article
• Authors: Brommer, Peter; Kiselev, Alexander; Schopf, Daniel; Beck, Philipp; Roth, Johannes; Trebin, Hans-Rainer
• Is Part Of: Modelling and simulation in materials science and engineering. Volume 23:Number 7(2015)
• Publication Date: 2015-09-18
• Subjects: effective potentials -- multiscale simulation -- materials modelling -- force matching; Materials -- Mathematical models -- Periodicals; Matériaux -- Modèles mathématiques -- Périodiques; Materials -- Mathematical models; Periodicals; 620.00113
• DOI: 10.1088/0965-0393/23/7/074002
• Languages: English
• ISSNs: 0965-0393

Abstract

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 α -alumina, and laser-irradiated silicon.