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000865282 037__ $$aFZJ-2019-04802
000865282 1001_ $$0P:(DE-Juel1)156619$$aBaumeister, Paul F.$$b0$$eCorresponding author
000865282 1112_ $$athe Platform for Advanced Scientific Computing Conference$$cZurich$$d2019-06-12 - 2019-06-14$$gPASC19$$wSwitzerland
000865282 245__ $$aAnalytical PAW Projector Functions for Reduced Bandwidth Requirements
000865282 260__ $$aNew York$$bACM Press$$c2019
000865282 29510 $$aProceedings of the Platform for Advanced Scientific Computing Conference on   - PASC '19 - ACM Press             New York, New York, USA, 2019. - ISBN 9781450367707 - doi:10.1145/3324989.3325717
000865282 300__ $$a7:1--7:11
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000865282 520__ $$aLarge scale electronic structure calculations require modern high performance computing (HPC) resources and, as important, mature HPC applications that can make efficient use of those. Real-space grid-based applications of Density Functional Theory (DFT) using the Projector Augmented Wave method (PAW) can give the same accuracy as DFT codes relying on a plane wave basis set but exhibit an improved scalability on distributed memory machines. The projection operations of the PAW Hamiltonian are known to be the performance critical part due to their limitation by the available memory bandwidth. We investigate on the utility of a 3D factorizable basis of Hermite functions for the localized PAW projector functions which allows to reduce the bandwidth requirements for the grid representation of the projector functions in projection operations. Additional on-the-fly sampling of the 1D basis functions eliminates the memory transfer almost entirely. For an quantitative assessment of the expected memory bandwidth savings we show performance results of a first implementation on GPUs. Finally, we suggest a PAW generation scheme adjusted to the analytically given projector functions.
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000865282 536__ $$0G:(DE-Juel1)SDLQM$$aSimulation and Data Laboratory Quantum Materials (SDLQM) (SDLQM)$$cSDLQM$$fSimulation and Data Laboratory Quantum Materials (SDLQM)$$x3
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000865282 7001_ $$0P:(DE-Juel1)131010$$aTsukamoto, Shigeru$$b1$$ufzj
000865282 773__ $$a10.1145/3324989.3325717
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000865282 9141_ $$y2019
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