Exploiting past visits or minimum-barrier knowledge to gain further boost in the temperature-accelerated dynamics method

Montalenti, F.; Voter, A. F.
March 2002
Journal of Chemical Physics;3/22/2002, Vol. 116 Issue 12, p4819
Academic Journal
We present a more efficient version of the temperature accelerated dynamics (TAD) method. Without introducing any new approximation, we show how it is possible to make the TAD method faster when a system visits a state more than one time. We demonstrate the method for the diffusion of silver tetramers on Ag(100), obtaining an additional boost (relative to standard TAD) of ∼4 at T= 400 K and ∼11 at T= 200 K. Larger boosts can be obtained at lower temperatures and/or for different systems. This new formalism also offers a way to gain this additional boost in the dynamics on the first visit to a state, provided information is available about the lowest barrier for escape from the state.


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