Hybrid deterministic/stochastic algorithm for large sets of rate equations

We propose a hybrid algorithm for the time integration of large sets of rate equations coupled by a relatively small number of degrees of freedom. A subset containing fast degrees of freedom evolves deterministically, while the rest of the variables evolves stochastically. The emphasis is put on the...

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Bibliographic Details
Published in:Computer physics communications Vol. 183; no. 9; pp. 1966 - 1973
Main Authors: Gherardi, M., Jourdan, T., Le Bourdiec, S., Bencteux, G.
Format: Journal Article
Language:English
Published: Elsevier B.V 01.09.2012
Subjects:
Cluster dynamics
Helium
Iron
Irradiation
Monte Carlo
Rate theory
Stiffness
Cluster dynamics
Monte Carlo
Rate theory
Irradiation
Stiffness
Iron
Helium
ISSN:0010-4655, 1879-2944
Online Access:Get full text
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Summary:We propose a hybrid algorithm for the time integration of large sets of rate equations coupled by a relatively small number of degrees of freedom. A subset containing fast degrees of freedom evolves deterministically, while the rest of the variables evolves stochastically. The emphasis is put on the coupling between the two subsets, in order to achieve both accuracy and efficiency. The algorithm is tested on the problem of nucleation, growth and coarsening of clusters of defects in iron, treated by the formalism of cluster dynamics. We show that it is possible to obtain results indistinguishable from fully deterministic and fully stochastic calculations, while speeding up significantly the computations with respect to these two cases.
ISSN:0010-4655
1879-2944
DOI:10.1016/j.cpc.2012.04.020