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@ARTICLE{Betzinger:279143,
      author       = {Betzinger, Markus and Friedrich, Christoph and Görling,
                      Andreas and Blügel, Stefan},
      title        = {{P}recise all-electron dynamical response functions:
                      {A}pplication to {COHSEX} and the {RPA} correlation energy},
      journal      = {Physical review / B},
      volume       = {92},
      number       = {24},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2015-07222},
      pages        = {245101},
      year         = {2015},
      abstract     = {We present a methodology to calculate frequency and
                      momentum dependent all-electron response functions
                      determined within Kohn-Sham density functional theory. It
                      overcomes the main obstacle in calculating response
                      functions in practice, which is the slow convergence with
                      respect to the number of unoccupied states and the basis-set
                      size. In this approach, the usual sum-over-states expression
                      of perturbation theory is complemented by the response of
                      the orbital basis functions, explicitly constructed by
                      radial integrations of frequency-dependent Sternheimer
                      equations. To an essential extent an infinite number of
                      unoccupied states are included in this way. Furthermore, the
                      response of the core electrons is treated virtually exactly,
                      which is out of reach otherwise. The method is an extension
                      of the recently introduced incomplete-basis-set correction
                      (IBC) [Betzinger et al., Phys. Rev. B 85, 245124 (2012);
                      Phys. Rev. B 88, 075130 (2013)] to the frequency and
                      momentum domain. We have implemented the generalized IBC
                      within the all-electron full-potential linearized
                      augmented-plane-wave method and demonstrate for rocksalt BaO
                      the improved convergence of the dynamical Kohn-Sham
                      polarizability. We apply this technique to compute (a)
                      quasiparticle energies employing the COHSEX approximation
                      for the self-energy of many-body perturbation theory and (b)
                      all-electron RPA correlation energies. It is shown that the
                      favorable convergence of the polarizability is passed over
                      to the COHSEX and RPA calculation.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143)},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000365774100001},
      doi          = {10.1103/PhysRevB.92.245101},
      url          = {https://juser.fz-juelich.de/record/279143},
}