Recent Progress of the Full-Potential Linearized Augmented Plane-Wave (FLAPW) Method
Prof. Stefan Blügel
Peter Grünberg Institute and Institute for Advanced Simulation (Germany)

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, 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. 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, the hybrid-functionals, the optimized effective potential approximation and of the density-functional perturbation theory to calculation the phonon-dispersion. The density functional equations are implemented in the FLEUR code and the GW extension is implemented in the SPEX module. I provide some insight in our effort to connect our code to the high-throughput engine AiiDA and make our code exascale ready for the coming European Exascale machine.

About the Speaker

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2023-09-15 10:30 AM
Room: A403 Meeting Room
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