% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Friedrich:9022,
      author       = {Friedrich, C. and Blügel, S. and Schindlmayr, A.},
      title        = {{E}fficient implementation of the {GW} approximation within
                      the all-electron {FLAPW} method},
      journal      = {Physical review / B},
      volume       = {81},
      number       = {12},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-9022},
      pages        = {125102},
      year         = {2010},
      note         = {The authors acknowledge valuable discussions with Markus
                      Betzinger, Andreas Gierlich, Gustav Bihlmayer, Takao Kotani,
                      Mark van Schilfgaarde, and Tatsuya Shishidou as well as
                      financial support from the Deutsche Forschungsgemeinschaft
                      through the Priority Program 1145.},
      abstract     = {We present an implementation of the GW approximation for
                      the electronic self-energy within the full-potential
                      linearized augmented-plane-wave (FLAPW) method. The
                      algorithm uses an all-electron mixed product basis for the
                      representation of response matrices and related quantities.
                      This basis is derived from the FLAPW basis and is exact for
                      wave-function products. The correlation part of the
                      self-energy is calculated on the imaginary-frequency axis
                      with a subsequent analytic continuation to the real axis. As
                      an alternative we can perform the frequency convolution of
                      the Green function G and the dynamically screened Coulomb
                      interaction W explicitly by a contour integration. The
                      singularity of the bare and screened interaction potentials
                      gives rise to a numerically important self-energy
                      contribution, which we treat analytically to achieve good
                      convergence with respect to the k-point sampling. As
                      numerical realizations of the GW approximation typically
                      suffer from the high computational expense required for the
                      evaluation of the nonlocal and frequency-dependent
                      self-energy, we demonstrate how the algorithm can be made
                      very efficient by exploiting spatial and time-reversal
                      symmetry as well as by applying an optimization of the mixed
                      product basis that retains only the numerically important
                      contributions of the electron-electron interaction. This
                      optimization step reduces the basis size without
                      compromising the accuracy and accelerates the code
                      considerably. Furthermore, we demonstrate that one can
                      employ an extrapolar approximation for high-lying states to
                      reduce the number of empty states that must be taken into
                      account explicitly in the construction of the polarization
                      function and the self-energy. We show convergence tests, CPU
                      timings, and results for prototype semiconductors and
                      insulators as well as ferromagnetic nickel.},
      keywords     = {J (WoSType)},
      cin          = {IFF-1 / IAS-1 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB781 / I:(DE-Juel1)IAS-1-20090406 /
                      $I:(DE-82)080009_20140620$ / I:(DE-Juel1)VDB1346},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000276248900039},
      doi          = {10.1103/PhysRevB.81.125102},
      url          = {https://juser.fz-juelich.de/record/9022},
}