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@ARTICLE{Betzinger:21676,
      author       = {Betzinger, M. and Friedrich, C. and Görling, A. and
                      Blügel, S.},
      title        = {{P}recise response functions in all-electron methods:
                      {A}pplication to the optimized-effective-potential approach},
      journal      = {Physical review / B},
      volume       = {85},
      number       = {24},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-21676},
      pages        = {245124},
      year         = {2012},
      note         = {A.G. gratefully acknowledges funding by the German Research
                      Council (DFG) through the Cluster of Excellence "Engineering
                      of Advanced Material" (www.eam.uni-erlangen.de) at the
                      University of Erlangen-Nuremberg.},
      abstract     = {The optimized-effective-potential method is a special
                      technique to construct local Kohn-Sham potentials from
                      general orbital-dependent energy functionals. In a recent
                      publication [M. Betzinger, C. Friedrich, S. Blugel, A.
                      Gorling, Phys. Rev. B 83, 045105 (2011)] we showed that
                      uneconomically large basis sets were required to obtain a
                      smooth local potential without spurious oscillations within
                      the full-potential linearized augmented-plane-wave method.
                      This could be attributed to the slow convergence behavior of
                      the density response function. In this paper, we derive an
                      incomplete-basis-set correction for the response, which
                      consists of two terms: (1) a correction that is formally
                      similar to the Pulay correction in atomic-force calculations
                      and (2) a numerically more important basis response term
                      originating from the potential dependence of the basis
                      functions. The basis response term is constructed from the
                      solutions of radial Sternheimer equations in the muffin-tin
                      spheres. With these corrections the local potential
                      converges at much smaller basis sets, at much fewer states,
                      and its construction becomes numerically very stable. We
                      analyze the improvements for rock-salt ScN and report
                      results for BN, AlN, and GaN, as well as the perovskites
                      CaTiO3, SrTiO3, and BaTiO3. The incomplete-basis-set
                      correction can be applied to other electronic-structure
                      methods with potential-dependent basis sets and opens the
                      perspective to investigate a broad spectrum of problems in
                      theoretical solid-state physics that involve response
                      functions.},
      keywords     = {J (WoSType)},
      cin          = {IAS-1 / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000305538300005},
      doi          = {10.1103/PhysRevB.85.245124},
      url          = {https://juser.fz-juelich.de/record/21676},
}