Conference Presentation (Invited)

FZJ-2023-03528

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Recent Progress of theFull-Potential Linearized Augmented Plane-Wave (FLAPW) Method

Blügel, S.FZJ*

2023

Abstract: 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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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. JARA - HPC (JARA-HPC)
4. JARA-FIT (JARA-FIT)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)
2. MaX - MAterials design at the eXascale. European Centre of Excellence in materials modelling, simulations, and design (824143) (824143)

Appears in the scientific report 2023

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