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Communication: Analysing kinetic transition networks for rare events.

Research paper by Jacob D JD Stevenson, David J DJ Wales

Indexed on: 03 Aug '14Published on: 03 Aug '14Published in: The Journal of chemical physics



Abstract

The graph transformation approach is a recently proposed method for computing mean first passage times, rates, and committor probabilities for kinetic transition networks. Here we compare the performance to existing linear algebra methods, focusing on large, sparse networks. We show that graph transformation provides a much more robust framework, succeeding when numerical precision issues cause the other methods to fail completely. These are precisely the situations that correspond to rare event dynamics for which the graph transformation was introduced.