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@ARTICLE{Freysoldt:55618,
      author       = {Freysoldt, C. and Eggert, P. and Rinke, P. and Schindlmayr,
                      A. and Godby, R. W. and Scheffler, M.},
      title        = {{D}ielectric anisotropy in the {GW} space-time method},
      journal      = {Computer physics communications},
      volume       = {176},
      issn         = {0010-4655},
      address      = {Amsterdam},
      publisher    = {North Holland Publ. Co.},
      reportid     = {PreJuSER-55618},
      pages        = {1 - 13},
      year         = {2007},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Excited-state calculations, notably for quasiparticle band
                      structures, are nowadays routinely performed within the GW
                      approximation for the electronic self-energy. Nevertheless,
                      certain numerical approximations and simplifications are
                      still employed in practice to make the computations
                      feasible. An important aspect for periodic systems is the
                      proper treatment of the singularity of the screened Coulomb
                      interaction in reciprocal space, which results from the slow
                      1/r decay in real space. This must be done without
                      introducing artificial interactions between the
                      quasiparticles and their periodic images in repeated cells,
                      which occur when integrals of the screened Coulomb
                      interaction are discretised in reciprocal space. An adequate
                      treatment of both aspects is crucial for a numerically
                      stable computation of the self-energy. In this article we
                      build on existing schemes for isotropic screening and
                      present an extension for anisotropic systems. We also show
                      how the contributions to the dielectric function arising
                      from the non-local part of the pseudopotentials can be
                      computed efficiently. These improvements are crucial for
                      obtaining a fast convergence with respect to the number of
                      points used for the Brillouin zone integration and prove to
                      be essential to make GW calculations for strongly
                      anisotropic systems, such as slabs or multilayers,
                      efficient. (C) 2006 Elsevier B.V. All rights reserved.},
      keywords     = {J (WoSType)},
      cin          = {CNI / IFF-1},
      ddc          = {004},
      cid          = {I:(DE-Juel1)VDB381 / I:(DE-Juel1)VDB781},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Computer Science, Interdisciplinary Applications / Physics,
                      Mathematical},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000243680100001},
      doi          = {10.1016/j.cpc.2006.07.018},
      url          = {https://juser.fz-juelich.de/record/55618},
}