Gast ::
| Hauptseite > Publikationsdatenbank > Analytical PAW Projector Functions for Reduced Bandwidth Requirements > print |
| Hauptseite > Publikationsdatenbank > Analytical PAW Projector Functions for Reduced Bandwidth Requirements > print |
| 001 | 865282 | ||
| 005 | 20240625085707.0 | ||
| 024 | 7 | _ | |a 10.1145/3324989.3325717 |2 doi |
| 024 | 7 | _ | |a 2128/22916 |2 Handle |
| 024 | 7 | _ | |a altmetric:59844424 |2 altmetric |
| 024 | 7 | _ | |a WOS:000769995100007 |2 WOS |
| 037 | _ | _ | |a FZJ-2019-04802 |
| 100 | 1 | _ | |a Baumeister, Paul F. |0 P:(DE-Juel1)156619 |b 0 |e Corresponding author |
| 111 | 2 | _ | |a the Platform for Advanced Scientific Computing Conference |g PASC19 |c Zurich |d 2019-06-12 - 2019-06-14 |w Switzerland |
| 245 | _ | _ | |a Analytical PAW Projector Functions for Reduced Bandwidth Requirements |
| 260 | _ | _ | |a New York |c 2019 |b ACM Press |
| 295 | 1 | 0 | |a Proceedings 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 |
| 300 | _ | _ | |a 7:1--7:11 |
| 336 | 7 | _ | |a CONFERENCE_PAPER |2 ORCID |
| 336 | 7 | _ | |a Conference Paper |0 33 |2 EndNote |
| 336 | 7 | _ | |a INPROCEEDINGS |2 BibTeX |
| 336 | 7 | _ | |a conferenceObject |2 DRIVER |
| 336 | 7 | _ | |a Output Types/Conference Paper |2 DataCite |
| 336 | 7 | _ | |a Contribution to a conference proceedings |b contrib |m contrib |0 PUB:(DE-HGF)8 |s 1669385945_20905 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Contribution to a book |0 PUB:(DE-HGF)7 |2 PUB:(DE-HGF) |m contb |
| 520 | _ | _ | |a 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. |
| 536 | _ | _ | |a 142 - Controlling Spin-Based Phenomena (POF3-142) |0 G:(DE-HGF)POF3-142 |c POF3-142 |f POF III |x 0 |
| 536 | _ | _ | |a 143 - Controlling Configuration-Based Phenomena (POF3-143) |0 G:(DE-HGF)POF3-143 |c POF3-143 |f POF III |x 1 |
| 536 | _ | _ | |a 511 - Computational Science and Mathematical Methods (POF3-511) |0 G:(DE-HGF)POF3-511 |c POF3-511 |f POF III |x 2 |
| 536 | _ | _ | |a Simulation and Data Laboratory Quantum Materials (SDLQM) (SDLQM) |0 G:(DE-Juel1)SDLQM |c SDLQM |f Simulation and Data Laboratory Quantum Materials (SDLQM) |x 3 |
| 588 | _ | _ | |a Dataset connected to CrossRef Conference |
| 700 | 1 | _ | |a Tsukamoto, Shigeru |0 P:(DE-Juel1)131010 |b 1 |u fzj |
| 773 | _ | _ | |a 10.1145/3324989.3325717 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/865282/files/aaPAW.pdf |y OpenAccess |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/865282/files/aaPAW.pdf?subformat=pdfa |x pdfa |y OpenAccess |
| 909 | C | O | |o oai:juser.fz-juelich.de:865282 |p openaire |p open_access |p VDB |p driver |p dnbdelivery |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 0 |6 P:(DE-Juel1)156619 |
| 910 | 1 | _ | |a Forschungszentrum Jülich |0 I:(DE-588b)5008462-8 |k FZJ |b 1 |6 P:(DE-Juel1)131010 |
| 913 | 1 | _ | |a DE-HGF |b Energie |l Future Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT) |1 G:(DE-HGF)POF3-140 |0 G:(DE-HGF)POF3-142 |3 G:(DE-HGF)POF3 |2 G:(DE-HGF)POF3-100 |4 G:(DE-HGF)POF |v Controlling Spin-Based Phenomena |x 0 |
| 913 | 1 | _ | |a DE-HGF |b Energie |l Future Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT) |1 G:(DE-HGF)POF3-140 |0 G:(DE-HGF)POF3-143 |3 G:(DE-HGF)POF3 |2 G:(DE-HGF)POF3-100 |4 G:(DE-HGF)POF |v Controlling Configuration-Based Phenomena |x 1 |
| 913 | 1 | _ | |a DE-HGF |b Key Technologies |l Supercomputing & Big Data |1 G:(DE-HGF)POF3-510 |0 G:(DE-HGF)POF3-511 |3 G:(DE-HGF)POF3 |2 G:(DE-HGF)POF3-500 |4 G:(DE-HGF)POF |v Computational Science and Mathematical Methods |x 2 |
| 914 | 1 | _ | |y 2019 |
| 915 | _ | _ | |a OpenAccess |0 StatID:(DE-HGF)0510 |2 StatID |
| 920 | 1 | _ | |0 I:(DE-Juel1)JSC-20090406 |k JSC |l Jülich Supercomputing Center |x 0 |
| 920 | 1 | _ | |0 I:(DE-Juel1)IAS-1-20090406 |k IAS-1 |l Quanten-Theorie der Materialien |x 1 |
| 980 | 1 | _ | |a FullTexts |
| 980 | _ | _ | |a contrib |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a contb |
| 980 | _ | _ | |a I:(DE-Juel1)JSC-20090406 |
| 980 | _ | _ | |a I:(DE-Juel1)IAS-1-20090406 |
| 980 | _ | _ | |a UNRESTRICTED |
| 981 | _ | _ | |a I:(DE-Juel1)PGI-1-20110106 |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|