K-ART: Off-lattice, self learning Kinetic Monte Carlo

What is it about?

Rare events in atomistic simulations are difficult to simulate straightforwardly (e.g. by Molecular Dynamics), as they are by definition rare and may thus take a long time to happen (sometimes longer than you can afford to simulate for). The titular kinetic activation-relaxation technique (k-ART) makes this possisble by ignoring all uninteresting movements of atoms before they actually make a rare event, which may allow much longer simulated times.

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Why is it important?

Our program k-ART is an implementation of the Kinetic Monte Carlo method, where a system progresses through a series of events, the rates of which depend on the barriers that separate initial and final states of each event. The advantage of k-ART is that operates off-lattice and can thus be employed even for very complex systems.

Perspectives