Authors: G. Henkelman and H. Jónsson
Affilation: University of Washington, United States
Pages: 136 - 139
Keywords: dimer methos, KMC, aluminum growth
We have carried out long time scale simulations where the dimer method [G. Henkelman and H. Joonsson, J. Chem. Phys. 111, 7010 (1999)] is used to find the mechanism and estimate the rate of transitions within harmonic transition state theory and time is evolved by using the kinetic Monte Carlo (KMC) method. Unlike traditional applications of KMC, the atoms are not assigned to lattice sites and a list of all possible transitions does not need to be speci ed beforehand. Rather, the relevant transitions are found on the fly during the simulation. In growth simulations of Al on Al(100) we find that many important processes found with the dimer method are too complicated to be included in a KMC event table. The method lends itself naturally to a distributed parallel implementation. Dimer searches were calculated with screensavers on eighty PC's in order to simulation systems of several thousand atoms over timescales of milliseconds.