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001     1014992
005     20230919204905.0
037 _ _ |a FZJ-2023-03528
100 1 _ |a Blügel, Stefan
|0 P:(DE-Juel1)130548
|b 0
|u fzj
111 2 _ |a The 10th international Workshop on Strong Correlations and Angle-Resolved Photoemission Spectroscopy
|g CORPES
|c Beijing
|d 2023-09-11 - 2023-09-15
|w Peoples R China
245 _ _ |a Recent Progress of theFull-Potential Linearized Augmented Plane-Wave (FLAPW) Method
260 _ _ |c 2023
336 7 _ |a Conference Paper
|0 33
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336 7 _ |a Conference Presentation
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520 _ _ |a Among the electronic structure methods for determining the electronic, structural, dynamic, magnetic or transport properties of solids based on density functional theory, the FLAPW method [1], an all-electron method without shape approximation of charge or potential, is recognised as the method whose results are considered the standard for other methods [2, 3]. The precision of the basis set including for the use of GW calculations has been consistently improved using local orbitals. The numerical complexity of the basis is how also a bottleneck for quick developments of new properties. In this talk I present some recent progress in the application of the Kerker-Method to speed-up the self-consistency of the charge-density [4], the hybrid-functionals [5], the optimized effective potential approximation [6] and of the density-functional perturbation theory to calculation the phonon-dispersion [7]. The density functional equations are implemented in the FLEUR code [8,9] and the GW extension is implemented in the SPEX module [10]. I provide some insight in our effort to connect our code to the high-throughput engine AiiDA [11] and make our code exascale ready for the coming European Exascale machine. The work was supported by the European Centre of Excellence MaX ``Materials design at the Exascale'' (Grant No. 824143) funded by the EU.
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536 _ _ |a MaX - MAterials design at the eXascale. European Centre of Excellence in materials modelling, simulations, and design (824143)
|0 G:(EU-Grant)824143
|c 824143
|f H2020-INFRAEDI-2018-1
|x 1
856 4 _ |u https://juser.fz-juelich.de/record/1014992/files/Seminar-CSRC_FLAPW_Stefan_Bluegel_abstract.pdf
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