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  4. Common universal data structures (CUDS) and vocabulary in the SimPhoNy integrated framework
 
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2015
Konferenzbeitrag
Titel

Common universal data structures (CUDS) and vocabulary in the SimPhoNy integrated framework

Abstract
Advanced nano-enabled materials exhibit complex behaviour at all scales. Designing new materials requires that all properties are considered, down from the electronic and atomistic scales, where the atomistic arrangement and chemistry are relevant, to the micro-meter scale, where effects of extended defects and the microstructure are of concern, up to the macroscopic, device scales. Traditional multiscale approaches relay on separating the system into subdomains, each modelled separately by a suitable single scale method. Linking (hierarchical and sequential) and coupling (concurrent) multiscale models are then needed to allow for the information passage between subdomains. However, while numerous modelling methods and tools exists for modelling a material at a single scale, a.g., LAMMPS, Quantum ESPRESSO, or OpenFOAM, there is currently no well-established multiscale tools and approaches that can, for example, be easily adopted in Integrated Computational Material Engineering (ICME) tool chains. This is mainly due to the difficulty of designing monolithic multiscale applications that allow describing the material accurately at each subdomain or scale and at the same time enable the necessary linking and coupling. An integrated multiscale framework that facilitates interoperability between single scale available tools is therefore of great importance for designing new materials and devices, especially for nano-enabled systems.
Author(s)
Hashibon, A.
Fraunhofer-Institut für Werkstoffmechanik IWM
Rasp, T.
Fraunhofer-Institut für Werkstoffmechanik IWM
Franklin, N.
Fraunhofer-Institut für Werkstoffmechanik IWM
Tziakos, I.
Enthought Ltd., Cambridge, UK
Pinte, D.
Enthought Ltd., Cambridge, UK
Dadvand, P.
Quantech ATZ S.A., Barcelona, Spain; CIMNE International Center for Numerical Methods in Engineering, Barcelona, Spain
Roig, C.
CIMNE International Center for Numerical Methods in Engineering, Barcelona, Spain
Mattila, K.
University of Jyväskylä, Department of Physics, Jyväskylä, Finland
Puurtinen, T.
University of Jyväskylä, Department of Physics, Jyväskylä, Finland
Hiltunen, K.
Numerola Oy, Jyväskylä, Finland
Roman-Perez, G.
Sgenia Soluciones S.L., Las Rozas, Madrid, Spai
Garcia, G.
Sgenia Soluciones S.L., Las Rozas, Madrid, Spain
Adler, J.
Israel Institute of Technology, Department of Physics, Haifa, Israel
Hauptwerk
INTOP 2015, the 3rd Workshop of the European Multi-scale Modelling Cluster: Interoperability in MultiscaleModelling of Nano-enabled Materials. Book of abstracts
Project(s)
SIMPHONY
Funder
European Commission EC
Konferenz
INTOP, Workshop of the European Multi-Scale Modelling Cluster EUMMC - Interoperability in MultiscaleModelling of Nano-Enabled Materials 2015
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  • open simulation

  • multiscale modelling

  • Data Bases - standard...

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