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arXiv · 1405.4768

Analysing kinetic transition networks for rare events

Jacob D. Stevenson·David J. Wales
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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.

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BibTeXRIS

Jacob D. Stevenson, David J. Wales. 2014-07-16. Analysing kinetic transition networks for rare events. https://doi.org/10.1063/1.4891356

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