Optimal prediction in molecular dynamics

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dc.creatorSeibold, Benjamin
dc.date2008-08-22
dc.date.accessioned2026-07-07T10:18:10Z
dc.date.available2026-07-07T10:18:10Z
dc.descriptionOptimal prediction approximates the average solution of a large system of ordinary differential equations by a smaller system. We present how optimal prediction can be applied to a typical problem in the field of molecular dynamics, in order to reduce the number of particles to be tracked in the computations. We consider a model problem, which describes a surface coating process, and show how asymptotic methods can be employed to approximate the high dimensional conditional expectations, which arise in optimal prediction. The thus derived smaller system is compared to the original system in terms of statistical quantities, such as diffusion constants. The comparison is carried out by Monte-Carlo simulations, and it is shown under which conditions optimal prediction yields a valid approximation to the original system.
dc.description22 pages, 10 figures
dc.identifierhttps://arxiv.org/abs/0808.3017
dc.identifierhttp://arxiv.org/abs/0808.3017
dc.identifierMonte Carlo Methods Appl., Vol. 10 (1), 2004, pp. 25-50
dc.identifierdoi:10.1515/156939604323091199
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/174100
dc.subjectMathematical Physics
dc.subjectComputational Physics
dc.subject65C20; 82B80; 70F10
dc.titleOptimal prediction in molecular dynamics
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