LAKMC

Loughborough Atomistic Kinetic Monte Carlo (LAKMC) - a novel, parallel, long time scale atomistic simulation software suite.

LAKMC is a large scale highly parallelized simulation program which implements an atomistic, multi time scale technique incorporating molecular dynamics and on-the-fly kinetic Monte Carlo.

The software is written mainly in Python with C and Fortran libraries used for computationally expensive parts of the code. The on-the-fly kinetic Monte Carlo method includes transition reuse, a superbasin method for dealing with the low barrier problem and an on-the-fly calculation of the Vineyard prefactor. The program also includes an external event driver which can be used to perform, for example, particle depositions or collision cascade events within the kinetic Monte Carlo framework.

Applications of the LAKMC program include study of radiation damage over long time scales and the thin film growth and surface erosion modelled over realistic time scales.