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@ARTICLE{Mser:129082,
      author       = {Müser, Martin},
      title        = {{T}he chemical hardness of molecules and the band gap of
                      solids within charge equilibration formalisms},
      journal      = {The European physical journal / B},
      volume       = {85},
      number       = {4},
      issn         = {1434-6036},
      address      = {Berlin},
      publisher    = {Springer},
      reportid     = {FZJ-2013-00604},
      pages        = {135},
      year         = {2012},
      abstract     = {This work finds that different charge equilibration methods
                      lead to qualitatively different responses of molecules and
                      solids to an excess charge. The investigated approaches are
                      the regular charge equilibration (QE), the atom-atom-charge
                      transfer (AACT), and the split-charge equilibration (SQE)
                      method. In QE, the hardness of molecules and the band gap of
                      solids approaches zero at large particle numbers, affirming
                      the claim that QE induces metallic behavior. AACT suffers
                      from producing negative values of the hardness; moreover
                      valence and conduction bands of solids cross. In contrast to
                      these methods, SQE can reproduce the generic behavior of
                      dielectric molecules or solids. Moreover, first quantitative
                      results for the NaCl molecule are promising. The results
                      derived in this work may have beneficial implications for
                      the modeling of redox reactions. They reveal that by
                      introducing formal oxidation states into force field-based
                      simulations it will become possible to simulate redox
                      reactions including non-equilibrium contact electrification,
                      voltage-driven charging of galvanic cells, and the formation
                      of zwitterionic molecules.},
      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:000303545400008},
      doi          = {10.1140/epjb/e2012-21081-8},
      url          = {https://juser.fz-juelich.de/record/129082},
}