KMCLib: A general framework for lattice kinetic Monte Carlo (KMC) simulations

Published: 1 January 2014| Version 1 | DOI: 10.17632/kvtxb5txb3.1
Mikael Leetmaa, Natalia V. Skorodumova


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract KMCLib is a general framework for lattice kinetic Monte Carlo (KMC) simulations. The program can handle simulations of the diffusion and reaction of millions of particles in one, two, or three dimensions, and is designed to be easily extended and customized by the user to allow for the development of complex custom KMC models for specific systems without having to modify the core functionality of the program. Analysis modules and on-the-fly elementary step diffusion rate calculations can be i... Title of program: KMCLib Catalogue Id: AESZ_v1_0 Nature of problem Atomic scale simulation of slowly evolving dynamics is a great challenge in many areas of computational materials science and catalysis. When the rare-events dynamics of interest is orders of magnitude slower than the typical atomic vibrational frequencies a straight-forward propagation of the equations of motions for the particles in the simulation can not reach time scales of relevance for modeling the slow dynamics. Versions of this program held in the CPC repository in Mendeley Data AESZ_v1_0; KMCLib; 10.1016/j.cpc.2014.04.017 AESZ_v1_1; KMCLib v1.1; 10.1016/j.cpc.2015.06.016



Physical Chemistry, Molecular Physics, Computational Physics, Computational Method