Browsing by Author "Kiselev, Alexander"

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    Classical interaction potentials for diverse materials from ab initio data : a review of potfit
    (2015) Brommer, Peter; Kiselev, Alexander; Schopf, Daniel; Beck, Philipp; Roth, Johannes; Trebin, Hans-Rainer
    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.
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    Molecular dynamics simulations of laser ablation in covalent materials
    (2017) Kiselev, Alexander; Roth, Johannes (Prof. Dr.)