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@ARTICLE{Lazic:22956,
      author       = {Lazic, P. and Atodiresei, N. and Caciuc, V. and Brako, R.
                      and Gumhalter, B. and Blügel, S.},
      title        = {{R}ationale for switching to nonlocal functionals in
                      density functional theory},
      journal      = {Journal of physics / Condensed matter},
      volume       = {24},
      issn         = {0953-8984},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {PreJuSER-22956},
      pages        = {424215},
      year         = {2012},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Density functional theory (DFT) has been steadily improving
                      over the past few decades, becoming the standard tool for
                      electronic structure calculations. The early local
                      functionals (LDA) were eventually replaced by more accurate
                      semilocal functionals (GGA) which are in use today. A major
                      persisting drawback is the lack of the nonlocal correlation
                      which is at the core of dispersive (van der Waals) forces,
                      so that a large and important class of systems remains
                      outside the scope of DFT. The vdW-DF correlation functional
                      of Langreth and Lundqvist, published in 2004, was the first
                      nonlocal functional which could be easily implemented.
                      Beyond expectations, the nonlocal functional has brought
                      significant improvement to systems that were believed not to
                      be sensitive to nonlocal correlations. In this paper, we use
                      the example of graphene nanodomes growing on the Ir(111)
                      surface, where with an increase of the size of the graphene
                      islands the character of the bonding changes from strong
                      chemisorption towards almost pure physisorption. We
                      demonstrate how the seamless character of the vdW-DF
                      functionals makes it possible to treat all regimes
                      self-consistently, proving to be a systematic and consistent
                      improvement of DFT regardless of the nature of bonding. We
                      also discuss the typical surface science example of CO
                      adsorption on (111) surfaces of metals, which shows that the
                      nonlocal correlation may also be crucial for strongly
                      chemisorbed systems. We briefly discuss open questions, in
                      particular the choice of the most appropriate exchange part
                      of the functional. As the vdW-DF begins to appear
                      implemented self-consistently in a number of popular DFT
                      codes, with numerical costs close to the GGA calculations,
                      we draw the attention of the DFT community to the advantages
                      and benefits of the adoption of this new class of
                      functionals.},
      cin          = {PGI-1 / IAS-1 / JARA-FIT / JARA-SIM},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406 /
                      $I:(DE-82)080009_20140620$ / I:(DE-Juel1)VDB1045},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:23032957},
      UT           = {WOS:000309956300016},
      doi          = {10.1088/0953-8984/24/42/424215},
      url          = {https://juser.fz-juelich.de/record/22956},
}