Journal
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Volume 23, Issue 7, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0965-0393/23/7/074002
Keywords
effective potentials; multiscale simulation; materials modelling; force matching
Funding
- Deutsche Forschungsgemeinschaft through Collaborative Research Project (SFB) [716]
- EPSRC [EP/L027682/1]
- Engineering and Physical Sciences Research Council [EP/L027682/1] Funding Source: researchfish
- EPSRC [EP/L027682/1] Funding Source: UKRI
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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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