Hierarchical Multiscale Modelling Scheme from First Principles to Mesoscale
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
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.
Chemical Sciences Physical Chemistry
Research subject Physical Chemistry
IdentifiersURN: urn:nbn:se:su:diva-31838DOI: 10.1166/jctn.2009.1130ISI: 000265745000001OAI: oai:DiVA.org:su-31838DiVA: diva2:278699