Accelerated dynamics: Mathematical foundations and algorithmic improvements
For researchers in materials science and computational chemistry, this work provides a rigorous mathematical framework for understanding and improving accelerated dynamics methods, though it is a review of existing work rather than a novel contribution.
This review presents the mathematical foundations of accelerated dynamics algorithms for metastable processes, using quasi-stationary distributions, and discusses algorithmic improvements that have been successfully applied in materials science.
We present a review of recent works on the mathematical analysis of algorithms which have been proposed by A.F. Voter and co-workers in the late nineties in order to efficiently generate long trajectories of metastable processes. These techniques have been successfully applied in many contexts, in particular in the field of materials science. The mathematical analysis we propose relies on the notion of quasi stationary distribution.