SKM 2023 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 23: Poster Magnetism I
MA 23.32: Poster
Dienstag, 28. März 2023, 17:00–19:00, P1
Exploration of 2D magnetic matierials using parallelized HSE functionals in FLEUR — •Sabastian Granberg Cauchi1,2, Daniel Wortmann1, Gregor Michalicek1, and Stefan Blügel1,2 — 1Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, Germany — 2RWTH Aachen University, Germany
Density functional theory has become a standard of electronic structure calculations, often implemented in the LDA/GGA approximations. Increased accuracy can be achieved in many systems using computationally expensive hybrid functionals, e.g. PBE0 and HSE, which factor in the exact exchange energy. An implementation of hybrid functionals in the all-electron full-potential linearized augemented-plane-wave code FLEUR [1,2,3] has been realized and applied to many materials, e.g. perovskites and rare-earth compounds, in the past. Recently, high-performance techniques have been employed to achieve extreme parallelization scaling of the PBE0 implementation for optimized supercomputer use [4]. In this study, these techniques are extended to the HSE06 functional and applied to 2D magnetic materials.
We acknowledge financial support by MaX CoE funded by the EU through H2020-INFRAEDI-2018 (project: GA 824143).
[1] M. Betzinger et al., Phys. Rev. B 81, 195117 (2010).
[2] M. Schlipf, Phys. Rev. B 84, 125142 (2011).
[3] FLEUR official website, flapw.de
[4] M. Redies, Front. Mater. 9, doi:10.3389/fmats.2022.851458
(2022).