DL_AKMC

DL_AKMC

The program is a general purpose adaptive kinetic Monte Carlo (aKMC) simulation package developed at Daresbury Laboratory by David S.D. Gunn and John A. Purton. It is written in Fortran90 and supports a variety of common potentials (e.g. Buckingham, EAM, Tersoff etc.).

The AKMC method uses saddle-point searches and harmonic transition state theory to model rare-event, state-to-state dynamics in systems of interest. The dynamical events can be complex, involve many atoms and are not constrained to a grid – relaxing many of the conditions of regular KMC – making the code more versatile and useful in situations where the state transitions are not known a priori. The code is capable of both serial and parallel execution.

The first version of the program is due to release. For more information, please contact John Purton