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@ARTICLE{Dapp:139147,
      author       = {Dapp, Wolfgang and Müser, Martin},
      title        = {{T}owards time-dependent, non-equilibrium charge-transfer
                      force fields},
      journal      = {The European physical journal / B},
      volume       = {86},
      number       = {7},
      issn         = {1434-6036},
      address      = {Berlin},
      publisher    = {Springer},
      reportid     = {FZJ-2013-05154},
      pages        = {337},
      year         = {2013},
      abstract     = {Force fields uniquely assign interatomic forces for a given
                      set of atomic coordinates. The underlying assumption is that
                      electrons are in their quantum-mechanical ground state or in
                      thermal equilibrium. However, there is an abundance of cases
                      where this is unjustified because the system is only locally
                      in equilibrium. In particular, the fractional charges of
                      atoms, clusters, or solids tend to not only depend on atomic
                      positions but also on how the system reached its state. For
                      example, the charge of an isolated solid -- and thus the
                      forces between atoms in that solid -- usually depends on the
                      counterbody with which it has last formed contact.
                      Similarly, the charge of an atom, resulting from the
                      dissociation of a molecule, can differ for different
                      solvents in which the dissociation took place. In this paper
                      we demonstrate that such charge-transfer history effects can
                      be accounted for by assigning discrete oxidation states to
                      atoms. With our method, an atom can donate an integer charge
                      to another, nearby atom to change its oxidation state as in
                      a redox reaction. In addition to integer charges, atoms can
                      exchange "partial charges" which are determined with the
                      split charge equilibration method.},
      cin          = {JSC},
      ddc          = {530},
      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)16},
      UT           = {WOS:000333400700004},
      doi          = {10.1140/epjb/e2013-40047-x},
      url          = {https://juser.fz-juelich.de/record/139147},
}