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@ARTICLE{Ono:12019,
      author       = {Ono, T. and Heide, M. and Atodiresei, N. and Baumeister, P.
                      and Tsukamoto, S. and Blügel, S.},
      title        = {{R}eal-space electronic structure calculations with
                      full-potential all-electron precision for transition metals},
      journal      = {Physical review / B},
      volume       = {82},
      number       = {20},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-12019},
      pages        = {205115},
      year         = {2010},
      note         = {The authors would like to thank Kikuji Hirose and Yoshitada
                      Morikawa of Osaka University and Ionut Tranca and Daniel
                      Wortmann of Forschungszentrum Julich for fruitful
                      discussion. This research was partially supported by
                      Strategic Japanese-German Cooperative Program from Japan
                      Science and Technology Agency and Deutsche
                      Forschungsgemeinschaft, by a Grant-in-Aid for Young
                      Scientists (B) (Grant No. 20710078), and also by a
                      Grant-in-Aid for the Global COE "Center of Excellence for
                      Atomically Controlled Fabrication Technology" from the
                      Ministry of Education, Culture, Sports, Science and
                      Technology, Japan. T.O. thanks the Alexander von Humboldt
                      Foundation and N.A. and P.B. thank the Japan Society for the
                      Promotion of Science for the financial support. The
                      numerical calculation was carried out using the computer
                      facilities of the Institute for Solid State Physics at the
                      University of Tokyo, the Research Center for Computational
                      Science at the National Institute of Natural Science, Center
                      for Computational Sciences at University of Tsukuba, the
                      Information Synergy Center at Tohoku University, and
                      Supercomputing Centre at Forschungszentrum Julich.},
      abstract     = {We have developed an efficient computational scheme
                      utilizing the real-space finite-difference formalism and the
                      projector augmented-wave (PAW) method to perform precise
                      first-principles electronic-structure simulations based on
                      the density-functional theory for systems containing
                      transition metals with a modest computational effort. By
                      combining the advantages of the time-saving double-grid
                      technique and the Fourier-filtering procedure for the
                      projectors of pseudopotentials, we can overcome the egg box
                      effect in the computations even for first-row elements and
                      transition metals, which is a problem of the real-space
                      finite-difference formalism. In order to demonstrate the
                      potential power in terms of precision and applicability of
                      the present scheme, we have carried out simulations to
                      examine several bulk properties and structural energy
                      differences between different bulk phases of transition
                      metals and have obtained excellent agreement with the
                      results of other precise first-principles methods such as a
                      plane-wave-based PAW method and an all-electron
                      full-potential linearized augmented plane-wave (FLAPW)
                      method.},
      keywords     = {J (WoSType)},
      cin          = {IFF-1 / IAS-1 / JARA-FIT / JARA-SIM},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB781 / 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},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000284258300003},
      doi          = {10.1103/PhysRevB.82.205115},
      url          = {https://juser.fz-juelich.de/record/12019},
}