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@INPROCEEDINGS{Baumeister:867835,
      author       = {Baumeister, Paul F. and Tsukamoto, Shigeru},
      title        = {{A}nalytical {PAW} {P}rojector {F}unctions for {R}educed
                      {B}andwidth {R}equirements},
      school       = {ETH Zurich},
      reportid     = {FZJ-2019-06437},
      year         = {2019},
      abstract     = {Large scale electronic structure calculations require
                      modern high performance computing (HPC) resources and, as
                      important, mature HPC applications that can make efficient
                      use of those. Real-space grid-based applications of Density
                      Functional Theory (DFT) using the Projector Augmented Wave
                      method (PAW) can give the same accuracy as DFT codes relying
                      on a plane wave basis set but exhibit an improved
                      scalability on distributed memory machines. The projection
                      operations of the PAW Hamiltonian are known to be the
                      performance critical part due to their limitation by the
                      available memory bandwidth. We investigate on the utility of
                      a 3D factorizable basis of Hermite functions for the
                      localized 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. For an quantitative
                      assessment of the expected memory bandwidth savings we show
                      performance results of a first implementation on GPUs.
                      Finally, we suggest a PAW generation scheme adjusted to the
                      analytically given projector functions.},
      month         = {Jun},
      date          = {2019-06-12},
      organization  = {Platform for Advanced Scientific
                       Computing Conference, Zurich
                       (Switzerland), 12 Jun 2019 - 14 Jun
                       2019},
      subtyp        = {After Call},
      cin          = {JSC / IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      cid          = {I:(DE-Juel1)JSC-20090406 / I:(DE-Juel1)IAS-1-20090406 /
                      I:(DE-Juel1)PGI-1-20110106 / $I:(DE-82)080009_20140620$ /
                      $I:(DE-82)080012_20140620$},
      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)6},
      url          = {https://juser.fz-juelich.de/record/867835},
}