| The discrepancy between the time scale of atomic vibrations and the time scale of thermally activated transitions under typical conditions poses a severe challenge for simulations in chemistry and condensed matter physics. Direct classical dynamics simulations ('molecular dynamics') are, as a consequence, often not useful for studying structural changes in solids. The Adaptive kinetic Monte Carlo (AKMC) method is an alternative approach where the focus is on determining the rate of thermally activated transitions without preconceived notion of the transition mechanism. In ongoing work AKMC capability has been extended to molecular systems. In this presentation the theory and methodology behind AKMC will be discussed, as well as some results on water molecule diffusion and clustering on the ice Ih surface. |
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