Temperature accelerated rate matrix construction in the ParSplice framework

Thomas Swinburne
Los Alamos National Laboratory
Theory and Modelling of Materials

Atomistic simulations provide essential information to higher order simulation schemes by discovering new system states and evaluating the rate of interstate transitions. However, as the majority of interstate transitions are very rare on typical simulation timescales, accelerated techniques are required in order to efficiently explore extended regions of state space. Here, we combine the recently developed ParSplice simulation framework with the temperature accelerated dynamics method to construct rate matrices, optimizing the use of massively-parallel computational resources through an uncertainty quantification scheme. The key concepts will be presented and applications relevant to nuclear materials science will be discussed.

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