Large Scale Atomistic Simulations on Nanostructure Evolution

The Kinetic Metropolis Lattice Monte-Carlo (KMC) method is a means of performing atomistic simulations of self-organization processes in solids at by far larger scales than those accessible via Molecular Dynamics (MD). This method was implemented on modern GPUs, which currently provide the most peek processing performance regarding both cost and energy consumption, achieving up to 70 times higher performance than the sequential reference implementation on a single core of a modern CPU. This enables atomistic simulations at even larger scales, even putting space and time scales comparable to the experiment within range.