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@ARTICLE{Reckien:22903,
      author       = {Reckien, W. and Janetzko, F. and Peintinger, M.F. and
                      Bredow, T.},
      title        = {{I}mplementation of empirical dispersion corrections to
                      density functional theory for periodic systems},
      journal      = {Journal of computational chemistry},
      volume       = {33},
      issn         = {0192-8651},
      address      = {New York, NY [u.a.]},
      publisher    = {Wiley},
      reportid     = {PreJuSER-22903},
      pages        = {2023 - 2031},
      year         = {2012},
      note         = {Contract/grant sponsor: Collaborative Research Center SFB
                      624, Deutsche Forschungsgemeinschaft.},
      abstract     = {A recently developed empirical dispersion correction
                      (Grimme et al., J. Chem. Phys. 2010, 132, 154104) to
                      standard density functional theory (DFT-D3) is implemented
                      in the plane-wave program package VASP. The DFT-D3
                      implementation is compared with an implementation of the
                      earlier DFT-D2 version (Grimme, J. Comput. Chem. 2004, 25,
                      1463; Grimme, J. Comput. Chem. 2006, 27, 1787). Summation of
                      empirical pair potential terms is performed over all atom
                      pairs in the reference cell and over atoms in shells of
                      neighboring cells until convergence of the dispersion energy
                      is obtained. For DFT-D3, the definition of coordination
                      numbers has to be modified with respect to the molecular
                      version to ensure convergence. The effect of three-center
                      terms as implemented in the original molecular DFT-D3
                      version is investigated. The empirical parameters are taken
                      from the original DFT-D3 version where they had been
                      optimized for a reference set of small molecules. As the
                      coordination numbers of atoms in bulk and surfaces are much
                      larger than in the reference compounds, this effect has to
                      be discussed. The results of test calculations for bulk
                      properties of metals, metal oxides, benzene, and graphite
                      indicate that the original parameters are also suitable for
                      solid-state systems. In particular, the interlayer distance
                      in bulk graphite and lattice constants of molecular crystals
                      is considerably improved over standard functionals. With the
                      molecular standard parameters (Grimme et al., J. Chem. Phys.
                      2010, 132, 154104; Grimme, J. Comput. Chem. 2006, 27, 1787)
                      a slight overbinding is observed for ionic oxides where
                      dispersion should not contribute to the bond. For simple
                      adsorbate systems, such as Xe atoms and benzene on Ag(111),
                      the DFT-D implementations reproduce experimental results
                      with a similar accuracy as more sophisticated approaches
                      based on perturbation theory (Rohlfing and Bredow, Phys.
                      Rev. Lett. 2008, 101, 266106).},
      keywords     = {J (WoSType)},
      cin          = {JSC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {Scientific Computing (FUEK411) / 411 - Computational
                      Science and Mathematical Methods (POF2-411)},
      pid          = {G:(DE-Juel1)FUEK411 / G:(DE-HGF)POF2-411},
      shelfmark    = {Chemistry, Multidisciplinary},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:22684689},
      UT           = {WOS:000307889900005},
      doi          = {10.1002/jcc.23037},
      url          = {https://juser.fz-juelich.de/record/22903},
}