% 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”.

@MISC{Baumeister:867849,
      author       = {Baumeister, Paul F. and Tsukamoto, Shigeru},
      title        = {{A} {S}pherical {H}armonic {O}scillator {B}asis for the
                      {P}rojector {A}ugmented {W}ave {M}ethod},
      reportid     = {FZJ-2019-06451},
      year         = {2019},
      abstract     = {Many implementations of Density Functional Theory (DFT)
                      using the Projector Augmented Wave method (PAW) represent
                      the localised projector functions on real-space grids. The
                      projection operations of the PAW Hamiltonian are a
                      computational bottleneck due to their limitation by the
                      available memory bandwidth. We investigate on the utility of
                      a 3D factorisable basis of Hermite functions for the
                      localised PAW projector functions which allows to reduce the
                      bandwidth requirements for the grid representation of the
                      projector functions in projection operations. Additional
                      on-the-fly sampling of the 1D basis functions eliminates the
                      memory transfer almost entirely. With this, the efficiency
                      for projection operations on modern vectorised many-core
                      architectures can be increased, which we show for GPUs.
                      Finally, we suggest a PAW generation scheme adjusted to
                      analytically given projector functions.},
      month         = {Jun},
      date          = {2019-06-05},
      organization  = {Quantum Theory of Materials seminar
                       (PGI-1/IAS-1), Jülich (Germany), 5 Jun
                       2019 - 5 Jun 2019},
      subtyp        = {Other},
      cin          = {JSC / PGI-1 / IAS-1 / JARA-FIT / JARA-HPC},
      cid          = {I:(DE-Juel1)JSC-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      I:(DE-Juel1)IAS-1-20090406 / $I:(DE-82)080009_20140620$ /
                      $I:(DE-82)080012_20140620$},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511) / 142 - Controlling Spin-Based Phenomena
                      (POF3-142) / 143 - Controlling Configuration-Based Phenomena
                      (POF3-143)},
      pid          = {G:(DE-HGF)POF3-511 / G:(DE-HGF)POF3-142 /
                      G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)17},
      url          = {https://juser.fz-juelich.de/record/867849},
}