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@ARTICLE{Redies:907195,
      author       = {Redies, Matthias and Michalicek, Gregor and Bouaziz, Juba
                      and Terboven, Christian and Müller, Matthias and Blügel,
                      Stefan and Wortmann, Daniel},
      title        = {{F}ast {A}ll-{E}lectron {H}ybrid {F}unctionals and {T}heir
                      {A}pplication to {R}are-{E}arth {I}ron {G}arnets},
      journal      = {Frontiers in Materials},
      volume       = {9},
      issn         = {2296-8016},
      address      = {Lausanne},
      publisher    = {Frontiers Media},
      reportid     = {FZJ-2022-01883},
      pages        = {851458},
      year         = {2022},
      abstract     = {Virtual materials design requires not only the simulation
                      of a huge number of systems, but also of systems with ever
                      larger sizes and through increasingly accurate models of the
                      electronic structure. These can be provided by density
                      functional theory (DFT) using not only simple local
                      approximations to the unknown exchange and correlation
                      functional, but also more complex approaches such as hybrid
                      functionals, which include some part of Hartree–Fock exact
                      exchange. While hybrid functionals allow many properties
                      such as lattice constants, bond lengths, magnetic moments
                      and band gaps, to be calculated with improved accuracy, they
                      require the calculation of a nonlocal potential, resulting
                      in high computational costs, that scale rapidly with the
                      system size. This limits their wide application. Here, we
                      present a new highly-scalable implementation of the nonlocal
                      Hartree-Fock-type potential into FLEUR—an all-electron
                      electronic structure code that implements the full-potential
                      linearized augmented plane-wave (FLAPW) method. This
                      implementation enables the use of hybrid functionals for
                      systems with several hundred atoms. By porting this
                      algorithm to GPU accelerators, we can leverage future
                      exascale supercomputers which we demonstrate by reporting
                      scaling results for up to 64 GPUs and up to 12,000 CPU cores
                      for a single k-point. As proof of principle, we apply the
                      algorithm to large and complex iron garnet materials (YIG,
                      GdIG, TmIG) that are used in several spintronic
                      applications.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {620},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000779181100001},
      doi          = {10.3389/fmats.2022.851458},
      url          = {https://juser.fz-juelich.de/record/907195},
}