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@INPROCEEDINGS{Baumeister:867838,
      author       = {Baumeister, Paul F.},
      title        = {{A} {S}pherical {H}armonic {O}scillator {B}asis for
                      {R}educed {B}andwidth {R}equirements},
      school       = {ETH Zurich},
      reportid     = {FZJ-2019-06440},
      year         = {2019},
      abstract     = {Large scale electronic structure calculations require
                      modern HPC resources and, as important, mature HPC
                      applications that can make efficient use of those.
                      Real-space grid-based applications of Density Functional
                      Theory using the Projector Augmented Wave method 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 most performance critical
                      part due to their limitation by the available memory
                      bandwidth. We investigate on the usability of a 3D
                      factorizable basis of Hermite functions for the atomic PAW
                      projector functions that allows to reduce and nearly to
                      remove the bandwidth requirements for the grid
                      representation of the projector functions in projection
                      operations. This increases the fraction of exploitable
                      floating-point operations on modern vectorized many-core
                      architectures, like GPUs, by raising the arithmetic
                      intensity of such operations.},
      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},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511) / Simulation and Data Laboratory Quantum
                      Materials (SDLQM) (SDLQM)},
      pid          = {G:(DE-HGF)POF3-511 / G:(DE-Juel1)SDLQM},
      typ          = {PUB:(DE-HGF)24},
      url          = {https://juser.fz-juelich.de/record/867838},
}