| Autor: |
Baumeister, Paul F. |
| Jazyk: |
angličtina |
| Rok vydání: |
2019 |
| Zdroj: |
Platform for Advanced Scientific Computing Conference, PASC19, Zurich, ETH Zurich, Switzerland, 2019-06-12-2019-06-14 |
| Popis: |
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. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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