Classical interaction potentials for diverse materials from ab initio data: a review of potfit
| Autor: | Brommer, Peter, Kiselev, Alexander, Schopf, Daniel, Beck, Philipp, Roth, Johannes, Trebin, Hans-Rainer |
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| Rok vydání: | 2014 |
| Předmět: | |
| Zdroj: | Modelling Simul. Mater. Sci. Eng. 23 (2015) 074002 |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1088/0965-0393/23/7/074002 |
| Popis: | 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. Comment: 18 pages, 4 figures. Force Fields 2014, IAS FZ J\"ulich. v3: Added text and references v2: Updated references |
| Databáze: | arXiv |
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