Dresden 2020 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 30: Poster Session II
MM 30.27: Poster
Tuesday, March 17, 2020, 18:15–20:00, P4
Hybrid Functionals in an all-electron FLAPW basis: challenges imposed by exa-scale supercomputers — •Matthias Redies1,2, Gregor Michalicek1, Christian Terboven3, Daniel Wortmann1, Matthias Müller3, and Stefan Blügel1 — 1Forschungszentrum Jülich and JARA — 2Department of Physics, RWTH Aachen University, 52056 Aachen, Germany — 3IT Center, RWTH Aachen University, 52074 Aachen, Germany
Hybrid exchange-correlation functionals facilitate some of the most accurate DFT calculations and are especially important in systems, where traditional exchange-correlations functionals fail, such as oxides. However, this accuracy comes at a large computational cost. Until recently these calculations have been restrained to small system, due to the excessive demand for computing resources. This large computational demand makes hybrid functionals a suitable problem for the next generation of supercomputers.
On this poster we are going to present how we parallelize and adapt the FLEUR [1,2] code, an all-electron FLAPW implementation developed in Forschungszentrum Jülich, to perform hybrid functional calculations efficiently on next generation supercomputers and present a path towards utilizing heterogenous computing architectures.
This work was supported by the EU-CoE MaX [3], JARA-HPC and the JARA-CSD School for Simulation and Data Science (SSD).
[1] www.flapw.de [2] Friedrich et al., J Phys: Condens Matter. 24(29):293201. [3] www.max-centre.eu