kinetic Monte Carlo Simulations (kMC)

By Jingyuan Liang1; R. Edwin Garcí­a1; Ding-Wen Chung1

1. Purdue University

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Abstract

kMC is a set of scientific libraries designed to deploy kinetic Monte Carlo simulations (kMC). kMC allows the user to intuitively generate single component crystal lattices to simulate, post process, and visualize the kinetic Monte Carlo-based dynamics of materials.
Philosophically, kMC was designed to directly interface with any kinetic Monte Carlo application and to provide a uniform, user friendly interface to rapidly deploy advanced simulations.
Organizationally, kMC is a virtual portal to couple and integrate multiple length scales computational materials science applications, such as OOF, FiPy, etc.
Specifically, kMC provides a very flexible Python application programming interface (API) that allows to rapidly program complex atomistic simulations, while simultaneously taking advantage of the speed of the C++ core infrastructure.
kMC provides an interface to a Kinetic Simulator and is specifically designed to simulate individual atomic deposition (condensation) and dissolution (evaporation) events, while simultaneously tracking the surface and bulk crystallographic anisotropic diffusion.

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Researchers should cite this work as follows:

  • Jingyuan Liang, R. Edwin Garcí­a, Ding-Wen Chung (2014), "kinetic Monte Carlo Simulations (kMC)," https://nanohub.org/resources/20708.

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  1. Monte Carlo