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MM: Fachverband Metall- und Materialphysik
MM 44: Developement of Calculation Methods II
MM 44.3: Talk
Wednesday, March 20, 2024, 16:15–16:30, C 264
Kinetic Modeling of Stripes, Surfaces, and Solids Using the kmos3 Framework — •Martin Deimel1, Aditya Savara2, Karsten Reuter1, and Sebastian Matera1 — 1Fritz-Haber-Institut der MPG, Berlin — 2Oak Ridge National Laboratory, Tennessee, United States
Kinetic Monte Carlo (KMC) simulations have attracted growing attention over the years for the modeling of diverse surface or bulk processes, e.g., crystal growth, catalytic reactions, or diffusion in solids. We introduce the open-source Python package kmos3 for lattice KMC, the third revision of the original kmos package.[1] Being based on the rejection-free variable step size algorithm, kmos3 acts as a flexible code generator framework, creating model-specific efficient Fortran code which is subsequently compiled to a Python callable library. Using different prototypical models, we demonstrate the usage of kmos3. The different available backends, which target different classes of models, will be analyzed in terms of their performance with respect to model complexity and system size. Finally, we will discuss how to speed up KMC simulations of problems with time-scale separation using the implemented acceleration algorithm.[2]
[1] M. Hoffmann, S. Matera, and K. Reuter, Comput. Phys. Commun. 185, 2138 (2014).
[2] M. Andersen, C. Plaisance, and K. Reuter, J. Chem. Phys. 147, 152705 (2017).
Keywords: microkinetic modeling; kinetic Monte Carlo; python; fortran; open source