Abstract
I derive a general method for accelerating the molecular-dynamics (MD) simulation of infrequent events in solids. A bias potential ( ) 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. 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 hyper-MD simulation.
- Received 4 February 1997
DOI:https://doi.org/10.1103/PhysRevLett.78.3908
©1997 American Physical Society