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

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.

18 pages, 4 figures. Force Fields 2014, IAS FZ Jülich. v3: Added text and references v2: Updated references

References in corpus (5)

• Potfit: effective potentials from ab-initio data
• Adaptive Genetic Algorithm for Crystal Structure Prediction
• Force-matched embedded-atom method potential for niobium
• Effective potentials for quasicrystals from ab-initio data
• Influence of polarizability on metal oxide properties studied by molecular dynamics simulations

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