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@BOOK{Kondov:138015,
      key          = {138015},
      editor       = {Kondov, Ivan and Sutmann, Godehard},
      title        = {{M}ultiscale {M}odelling {M}ethods for {A}pplications in
                      {M}aterials {S}cience},
      volume       = {19},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
      reportid     = {FZJ-2013-04293},
      isbn         = {978-3-89336-899-0},
      series       = {Schriften des Forschungszentrums Jülich. IAS Series},
      pages        = {319 S.},
      year         = {2013},
      abstract     = {Current advances in multiscale modelling of materials
                      promise scientific and practical benefits including simple
                      physical interpretation based on analysis of the underlying
                      submodels, as well as an improved computational scaling and
                      acceptable amount of produced data, which make the
                      simulation of large and complex real-world materials
                      feasible. These developments give rise to an unprecedented
                      predictive power of multiscale models allowing a reliable
                      computation of macroscopic materials properties from first
                      principles with sufficient accuracy. However, the
                      development of methods which efficiently couple multiple
                      scales in materials science is still a challenge, since (i)
                      proper coupling schemes have to be developed which respect
                      the physical and chemical descriptions on the different
                      scales; (ii) boundary conditions for e.g. mechanics,
                      thermodynamics or hydrodynamics have to be respected and
                      (iii) error control and numerical stability have to be
                      guaranteed. In addition to these physical and numerical
                      requirements, multiscale modelling poses serious challenges
                      to the practical realization of coupled applications due to
                      the complex organization of interfaces between the
                      sub-models and heterogeneity of computational environments.
                      Therefore, both integrative and coordination actions, such
                      as the Max-Planck Initiative $\textit{Multiscale Materials
                      Modelling of Condensed Matter}$, FP7 projects MAPPER and
                      MMM@HPC, or the CECAM node MM1P $\textit{Multiscale
                      Modelling from First Principles}$, have been initiated which
                      bundle the expertise of different groups (in fields such as
                      quantum chemistry, molecular dynamics, coarse-grained
                      modelling methods and finite element analysis) and move
                      forward both the theoretical understanding as well as the
                      practical implementation of a multiscale simulation
                      environment. The knowledge of and the experience with novel
                      multiscale techniques, such as sequential/ hierarchical
                      modelling or hybrid methods, as well as modelling tools
                      should be disseminated to a larger number of groups in the
                      materials science and physics community. Since the topic of
                      $\textit{multiscale modelling in materials science}$ is
                      still underdeveloped in university courses, it is essential
                      to provide tutorials by established experts to young
                      scientists working in multiscale simulations or starting in
                      the field. In particular, postgraduate students and
                      postdoctoral researchers entering the field are addressed by
                      this tutorial. Past winter schools like $\textit{Multiscale
                      Simulation Methods in Molecular Sciences}$ (2009) or
                      $\textit{Hierarchical Methods for Dynamics in Complex
                      Molecular Systems}$ (2012), organized at Forschungszentrum
                      Jülich focused on dynamical aspects in molecular systems on
                      different time scales. They addressed non-adiabatic quantum
                      dynamics, including descriptions of photo-induced processes,
                      up to non-equilibrium dynamics of complex fluids, while
                      still keeping the atomistic scale in the classical, quantum
                      mechanical and mixed quantumclassical descriptions. In the
                      present tutorial $\textit{Multiscale Modelling Methods for
                      Applications in Materials Science}$ we emphasize on
                      methodologies encompassing not only the dynamical aspects
                      but also steady-state or/and equilibrium properties on the
                      meso- and macroscopic scales treated for example by
                      coarse-grained and finite-elements methods. Moreover, this
                      tutorial predominantly addresses modelling of systems with
                      modern highprofile applications with industrial importance,
                      such as materials for energy conversion and storage and for
                      next generation electronics, which are not restricted to
                      molecular systems. The lecture notes collected in this book
                      reflect the course of lectures presented in the tutorial and
                      include twelve chapters subdivided into two parts. The
                      lecture notes in the first part $\textit{Methods}$ provide a
                      comprehensive introduction to the underlying methodology,
                      which [...]},
      month         = {Sep},
      date          = {2013-09-16},
      organization  = {CECAM Tutorial on Multiscale Modelling
                       Methods for Applications in Materials
                       Science, Jülich (Germany), 16 Sep 2013
                       - 20 Sep 2013},
      cin          = {JSC},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {411 - Computational Science and Mathematical Methods
                      (POF2-411) / 41G - Supercomputer Facility (POF2-41G21)},
      pid          = {G:(DE-HGF)POF2-411 / G:(DE-HGF)POF2-41G21},
      typ          = {PUB:(DE-HGF)26 / PUB:(DE-HGF)3},
      urn          = {urn:nbn:de:0001-2013090204},
      url          = {https://juser.fz-juelich.de/record/138015},
}