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@ARTICLE{Betzinger:14074,
      author       = {Betzinger, M. and Friedrich, C. and Blügel, S. and
                      Görling, A.},
      title        = {{L}ocal exact exchange potentials within the all-electron
                      {FLAPW} method and a comparison with pseudopotential
                      results},
      journal      = {Physical review / B},
      volume       = {83},
      number       = {4},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-14074},
      pages        = {045105},
      year         = {2011},
      note         = {Financial support from the Deutsche Forschungsgemeinschaft
                      through Priority Program 1145 is gratefully acknowledged.},
      abstract     = {We present a general numerical approach to construct local
                      Kohn-Sham potentials from orbital-dependent functionals
                      within the all-electron full-potential linearized
                      augmented-plane-wave (FLAPW) method, in which core and
                      valence electrons are treated on an equal footing. As a
                      practical example, we present a treatment of the
                      orbital-dependent exact-exchange (EXX) energy and potential.
                      A formulation in terms of a mixed product basis, which is
                      constructed from products of LAPW basis functions, enables a
                      solution of the optimized-effective-potential (OEP) equation
                      with standard numerical algebraic tools and without shape
                      approximations for the resulting potential. We find that the
                      mixed product and LAPW basis sets must be properly balanced
                      to obtain smooth and converged EXX potentials without
                      spurious oscillations. The construction and convergence of
                      the exchange potential are analyzed in detail for diamond.
                      Our all-electron results for C, Si, SiC, Ge, and GaAs
                      semiconductors as well as Ne and Ar noble-gas solids are in
                      very favorable agreement with plane-wave pseudopotential
                      calculations. This confirms the adequacy of the
                      pseudopotential approximation in the context of the EXX-OEP
                      formalism and clarifies a previous contradiction between
                      FLAPW and pseudopotential results.},
      keywords     = {J (WoSType)},
      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},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000286772900002},
      doi          = {10.1103/PhysRevB.83.045105},
      url          = {https://juser.fz-juelich.de/record/14074},
}