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@INPROCEEDINGS{Mser:141633,
      author       = {Müser, Martin},
      title        = {{M}odelling the {D}ielectric {R}esponse of {A}tomistic and
                      {C}ontinuous {M}edia with the {S}plit-{C}harge {M}ethod},
      volume       = {46},
      address      = {Jülich},
      publisher    = {John von Neumann Institute for Computing (NIC)},
      reportid     = {FZJ-2014-00006},
      series       = {NIC Series},
      pages        = {171-186},
      year         = {2013},
      comment      = {Hybrid Particle-Continuum Methods in Computational
                      Materials Physics},
      booktitle     = {Hybrid Particle-Continuum Methods in
                       Computational Materials Physics},
      abstract     = {Many processes involving ions, polar molecules, or polar
                      moieties take place in an external medium with heterogeneous
                      dielectric properties. Examples range from protein folding
                      in a polarizable solvent to contact electrification induced
                      by the rubbing of two dislike solids. When simulating such
                      processes, it is not appropriate to decompose the
                      electrostatic forces between the central atomistic degrees
                      of freedom into (effective) two-body contributions. Instead,
                      one needs to consider the dielectric response of the
                      external medium, which one may want to represent as a
                      continuum. In this contribution, we show that the
                      split-charge equilibration (SQE) method can be used to
                      describe continua with well-defined dielectric properties,
                      although it was originally designed to assign atomic charges
                      on the fly. As such, SQE bears much potential for hybrid
                      particle-continuum simulations. The comparison of dielectric
                      response functions as obtained by SQE and point-dipole
                      methods reveals many advantages for SQE. The main points
                      are: SQE requires fewer floating-point operations, non-local
                      dielectric properties are more easily embedded, and the
                      leading-order corrections to the continuum limit are
                      isotropic on the simple cubic lattice in contrast to point
                      dipole models.},
      month         = {Mar},
      date          = {2013-03-04},
      organization  = {Hybrid Particle-Continuum Methods in
                       Computational Materials Physics,
                       Jülich (Germany), 4 Mar 2013 - 7 Mar
                       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/141633},
}