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.
Modelling Simul. Mater. Sci. Eng.
- Pub Date:
- October 2015
- Condensed Matter - Materials Science;
- Physics - Computational Physics
- 18 pages, 4 figures. Force Fields 2014, IAS FZ J\"ulich. v3: Added text and references v2: Updated references