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Hierarchical multiscale modelling scheme from first principles to mesoscale
Örebro University, School of Science and Technology. (Biophysical and Theoretical Chemistry)
2009 (English)In: Journal of Computational and Theoretical Nanoscience, ISSN 1546-1955, 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,w e first perform first-principles simulations we obtain a set of atomistic pair-wise effective interaction potentials to be used as a force field with 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. Show 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
American Scientific Publishers, 2009. Vol. 6, no 5, 951-959 p.
National Category
Medical Biotechnology (with a focus on Cell Biology (including Stem Cell Biology), Molecular Biology, Microbiology, Biochemistry or Biopharmacy) Natural Sciences
Research subject
Biochemistry
Identifiers
URN: urn:nbn:se:oru:diva-5732DOI: 10.1166/jctn.2009.1130ISI: 000265745000001Scopus ID: 2-s2.0-67449127602OAI: oai:DiVA.org:oru-5732DiVA: diva2:174005
Available from: 2009-02-18 Created: 2009-02-18 Last updated: 2017-03-13Bibliographically approved

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Tu, Yaoquan
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Medical Biotechnology (with a focus on Cell Biology (including Stem Cell Biology), Molecular Biology, Microbiology, Biochemistry or Biopharmacy)Natural Sciences

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Citation style
  • apa
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More styles
Language
  • de-DE
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  • nn-NB
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  • Other locale
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