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 similar to4 at T=400 K and similar to11 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.
Montalenti, F., Voter, A. (2002). Exploiting past visits or minimum-barrier knowledge to gain further boost in the temperature-accelerated dynamics method. THE JOURNAL OF CHEMICAL PHYSICS, 116(12), 4819-4828 [10.1063/1.1449865].
Exploiting past visits or minimum-barrier knowledge to gain further boost in the temperature-accelerated dynamics method
MONTALENTI, FRANCESCO CIMBRO MATTIA;
2002
Abstract
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 similar to4 at T=400 K and similar to11 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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