Chill Samuel T, Henkelman Graeme
Department of Chemistry and the Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712-0165, USA.
J Chem Phys. 2014 Jun 7;140(21):214110. doi: 10.1063/1.4880721.
A method for accelerating molecular dynamics simulations in rare event systems is described. From each new state visited, high temperature molecular dynamics trajectories are used to discover the set of escape mechanisms and rates. This event table is provided to the adaptive kinetic Monte Carlo algorithm to model the evolution of the system from state to state. Importantly, an estimator for the completeness of the calculated rate table in each state is derived. The method is applied to three model systems: adatom diffusion on Al(100); island diffusion on Pt(111); and vacancy cluster ripening in bulk Fe. Connections to the closely related temperature accelerated dynamics method of Voter and co-workers is discussed.
