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Erschienen in:
2006 | OriginalPaper | Buchkapitel
Optimal Prediction in Molecular Dynamics
verfasst von : B. Seibold
Erschienen in: Progress in Industrial Mathematics at ECMI 2004
Verlag: Springer Berlin Heidelberg
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Molecular dynamics simulations are typically very costly. We investigate whether optimal prediction, a method to approximate the mean solution of a large system of ordinary differential equations by a smaller system, can in principle be applied to speed up computations. A one-dimensional, solely classical model problem, describing some aspects of coating a copper layer onto a silicon crystal, is considered. Asymptotic methods are employed to approximate the high-dimensional conditional expectations, which arise in optimal prediction. Results of a comparison of the thus derived smaller system with the original system are shown.