Poster (After Call)

FZJ-2019-06440

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png A Spherical Harmonic Oscillator Basis for Reduced Bandwidth Requirements

Baumeister, P. F. (Corresponding author)FZJ*

2019

Please use a persistent id in citations: http://hdl.handle.net/2128/23607

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.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 511 - Computational Science and Mathematical Methods (POF3-511) (POF3-511)
2. Simulation and Data Laboratory Quantum Materials (SDLQM) (SDLQM) (SDLQM)

Appears in the scientific report 2019

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Database coverage:

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