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000867835 037__ $$aFZJ-2019-06437
000867835 041__ $$aEnglish
000867835 1001_ $$0P:(DE-Juel1)156619$$aBaumeister, Paul F.$$b0$$eCorresponding author
000867835 1112_ $$aPlatform for Advanced Scientific Computing Conference$$cZurich$$d2019-06-12 - 2019-06-14$$gPASC19$$wSwitzerland
000867835 245__ $$aAnalytical PAW Projector Functions for Reduced Bandwidth Requirements
000867835 260__ $$c2019
000867835 3367_ $$033$$2EndNote$$aConference Paper
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000867835 3367_ $$0PUB:(DE-HGF)6$$2PUB:(DE-HGF)$$aConference Presentation$$bconf$$mconf$$s1576509538_32427$$xAfter Call
000867835 502__ $$cETH Zurich
000867835 520__ $$aLarge scale electronic structure calculations require modern high performance computing (HPC) resources and, as important, mature HPC applications that can make efficient use of those. Real-space grid-based applications of Density Functional Theory (DFT) using the Projector Augmented Wave method (PAW) can give the same accuracy as DFT codes relying on a plane wave basis set but exhibit an improved scalability on distributed memory machines. The projection operations of the PAW Hamiltonian are known to be the performance critical part due to their limitation by the available memory bandwidth. We investigate on the utility of a 3D factorizable basis of Hermite functions for the localized PAW projector functions which allows to reduce the bandwidth requirements for the grid representation of the projector functions in projection operations. Additional on-the-fly sampling of the 1D basis functions eliminates the memory transfer almost entirely. For an quantitative assessment of the expected memory bandwidth savings we show performance results of a first implementation on GPUs. Finally, we suggest a PAW generation scheme adjusted to the analytically given projector functions.
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000867835 7001_ $$0P:(DE-Juel1)131010$$aTsukamoto, Shigeru$$b1
000867835 8564_ $$uhttps://juser.fz-juelich.de/record/867835/files/20190612_Analytical-PAW_Baumeister-Tsukamoto_pdf.pdf$$yOpenAccess
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000867835 9141_ $$y2019
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000867835 9201_ $$0I:(DE-Juel1)IAS-1-20090406$$kIAS-1$$lQuanten-Theorie der Materialien$$x1
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