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@INPROCEEDINGS{Mser:141632,
      author       = {Müser, Martin},
      title        = {{M}odeling {C}harge {D}istributions and {D}ielectric
                      {R}esponse {F}unctions of {A}tomistic and {C}ontinuous
                      {M}edia},
      volume       = {19},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH, Zentralbibliothek, Verlag},
      reportid     = {FZJ-2014-00005},
      series       = {IAS Series},
      pages        = {115-134},
      year         = {2013},
      comment      = {Multiscale Modelling Methods for Applications in Materials
                      Science},
      booktitle     = {Multiscale Modelling Methods for
                       Applications in Materials Science},
      abstract     = {Many physical processes involve a significant
                      redistribution of charge density, be it in a central system
                      of interest or in a polarisable embedding medium providing
                      boundary conditions. Examples range from protein folding in
                      an aqueous solvent to the charge transfer between two unlike
                      solids in relative motion. As modelers, we wish to have at
                      our disposal efficient methods allowing us to describe the
                      relevant changes, for example, to predict in what way charge
                      redistribution affects interatomic forces. At small scales,
                      calculations can be based on density-functional theory,
                      while continuum electrostatics is appropriate for the
                      description at large scales. However, neither of the two
                      methods is well-suited when space is discretised into volume
                      elements of atomic dimensions. At that scale, the most
                      intuitive description is in terms of partial charges plus
                      potentially electrostatic dipoles or higher-order atomic
                      multipoles. Their proper assignment is crucial when dealing
                      with chemically heterogeneous systems, however, it turns out
                      to be non-trivial. Particularly challenging is a description
                      of the charge transfer between atoms. In this chapter, we
                      discuss attempts to describe such charge distribution in the
                      framework of force fields assigning partial charges with
                      so-called charge equilibration methods. This includes their
                      motivation from the bottom-up, i.e., through density
                      functional theory. In the top-down design, we investigate
                      how to construct the microscopic model so that it reproduces
                      the desired macroscopic response to external fields or to an
                      excess charge. Lastly, we present avenues to extend the
                      atom-scale models to non-equilibrium situations allowing one
                      to model contact electrification or the discharge of a
                      Galvanic cell.},
      month         = {Sep},
      date          = {2013-09-16},
      organization  = {CECAM Tutorial 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)},
      pid          = {G:(DE-HGF)POF2-411},
      typ          = {PUB:(DE-HGF)8 / PUB:(DE-HGF)7},
      url          = {https://juser.fz-juelich.de/record/141632},
}