What is a Multiscale Problem in Molecular Dynamics?

In this work, we make an attempt to answer the question of what a multiscale problem is in Molecular Dynamics (MD), or, more in general, in Molecular Simulation (MS). By introducing the criterion of separability of scales, we identify three major (reference) categories of multiscale problems and dis...

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Bibliographic Details
Published in:Entropy (Basel, Switzerland) Switzerland), 2014-01, Vol.16 (1), p.23-40
Main Author: Site, Luigi Delle
Format: Article
Language:English
Subjects:
adaptive resolution
Categories
classical atomistic
coarse graining
Computation
Computer simulation
Criteria
Entropy
Molecular dynamics
multiscale modeling
quantum
Strategy
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Summary:In this work, we make an attempt to answer the question of what a multiscale problem is in Molecular Dynamics (MD), or, more in general, in Molecular Simulation (MS). By introducing the criterion of separability of scales, we identify three major (reference) categories of multiscale problems and discuss their corresponding computational strategies by making explicit examples of applications.
ISSN:1099-4300
1099-4300
DOI:10.3390/e16010023