| Literature DB >> 16821910 |
Semen A Trygubenko1, David J Wales.
Abstract
We describe an exact approach for calculating transition probabilities and waiting times in finite-state discrete-time Markov processes. All the states and the rules for transitions between them must be known in advance. We can then calculate averages over a given ensemble of paths for both additive and multiplicative properties in a nonstochastic and noniterative fashion. In particular, we can calculate the mean first-passage time between arbitrary groups of stationary points for discrete path sampling databases, and hence extract phenomenological rate constants. We present a number of examples to demonstrate the efficiency and robustness of this approach.Year: 2006 PMID: 16821910 DOI: 10.1063/1.2198806
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488