SKM 2023 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 14: Development of Computational Methods: Thermodynamics and Local Chemistry, Electronic Structure

MM 14.5: Vortrag

Dienstag, 28. März 2023, 11:15–11:30, SCH A 251

A general-purpose framework for kinetic Monte-Carlo simulations — •Roya Ebrahimi Viand and Sebastian Matera — Fritz Haber Institute of the Max Planck Society, Berlin, Germany

The kinetic Monte Carlo (kMC) method has gained popularity in the last years for the simulation of problems whose dynamics are controlled by rare events. Applications range from atomic-scale models for heterogeneous catalysis or charge transport to disease modeling, and a number of specialized codes have been developed for different classes of models. However, specialization is often the bottleneck when trying to extend the codes to a more general setting or to implement new algorithms. We present our first steps towards a flexible general-purpose framework for implementing kMC models to overcome these limitations. This assumes nothing more than that the model can be regarded as a continuous time, discrete state Markov process, which is common among all kMC models. The specific physical model must be provided by the user in terms of update functions for the transition rates of the different possible elementary processes. Besides illustrating the usage on simple and well investigated models, we demonstrate how the tool can be used to implement models with long range interactions, e.g., for the simulation of charge transport in solid materials.