| Literature DB >> 25084870 |
Jacob D Stevenson1, David J Wales1.
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.Year: 2014 PMID: 25084870 DOI: 10.1063/1.4891356
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488