Physical Review Letters · 1997 · 985 citations · 13 references
Natural SciencesMaterials SciencePhysicsComputational ChemistryCondensed Matter PhysicsSurface ScienceMolecular DynamicsMolecular SimulationStatistical MechanicsSurface DiffusionSurface EnergeticsSurface PhysicsAccelerated Molecular DynamicsAccelerated SimulationDiffusion MechanismsMolecular Dynamics Of MaterialsMolecular Dynamics Of Surface DiffusionMolecular Dynamics On Potential Energy SurfacesSurface Diffusion DynamicsSurface Diffusion Mechanisms
I derive a general method for accelerating the molecular-dynamics (MD) simulation of infrequent events in solids. A bias potential ( $\ensuremath{\Delta}{V}_{b}$) raises the energy in regions other than the transition states between potential basins. Transitions occur at an accelerated rate and the elapsed time becomes a statistical property of the system. $\ensuremath{\Delta}{V}_{b}$ can be constructed without knowing the location of the transition states and implementation requires only first derivatives. I examine the diffusion mechanisms of a 10-atom Ag cluster on the Ag(111) surface using a $220\ensuremath{\mu}\mathrm{s}$ hyper-MD simulation.
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