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Hierarchical Multiscale Modelling Scheme from First Principles to Mesoscale
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry. (computational chemistry)
Örebro university.
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry. (computational chemistry)
2009 (English)In: Journal of computational and theoretical nanoscience, ISSN 1546-1963 (eISSN), Vol. 6, no 5, 951-959 p.Article in journal (Refereed) Published
Abstract [en]

We present a straight-forward implementation of a practical hierarchical multiscale modelling scheme which enables us to start from first-principles atomistic computer simulation and successively coarse-grain the model by leaving out uninteresting degrees of freedom. Using the Car-Parrinello method or our recently developed highly efficient tight-binding-like approximate density-functional quantum mechanical method, we first perform ab initio simulations. From these first-principles simulations we obtain a set of atomistic pair-wise effective interaction potentials to be used as a force field with no empirical data for subsequent classical all-atom simulations while scaling up the system size 2-3 orders of magnitude. The atomistic simulations similarly provide a new set of effective potentials but at a chosen coarse-grain level suitable for large-scale mesoscopic or soft-matter simulations beyond the atomic resolution. Several examples are shown of how this scheme is done based on effective interaction potentials to tie together the various scales of modelling.

Place, publisher, year, edition, pages
2009. Vol. 6, no 5, 951-959 p.
Keyword [en]
multiscale modeling
National Category
Chemical Sciences Physical Chemistry
Research subject
Physical Chemistry
Identifiers
URN: urn:nbn:se:su:diva-31838DOI: 10.1166/jctn.2009.1130ISI: 000265745000001OAI: oai:DiVA.org:su-31838DiVA: diva2:278699
Available from: 2009-11-29 Created: 2009-11-29 Last updated: 2011-09-20Bibliographically approved

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Lyubartsev, AlexanderLaaksonen, Aatto
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