Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events
نویسنده
چکیده
I derive a general method for accelerating the molecular-dynamics (MD) simulation of infrequent events in solids. A bias potential (DVb) 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. DVb 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 ms hyper-MD simulation. [S0031-9007(97)03180-3]
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