Classical interaction potentials for diverse materials from ab initio data: a review of potfit
P Brommer and A Kiselev and D Schopf and P Beck and J Roth and HR Trebin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 23, 074002 (2015).
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.
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