Picking flowers: Hands-on FLEUR

We will host a Hands-on tutorial in Juelich this September:

Date: September 9, 2019 – September 13, 2019 Location: Forschungszentrum Jülich, Germany

Registration: please visit the CECAM page.

Please note:

Description

The density-functional theory (DFT) in its various incarnation provides the most practical framework to compute basic electronic, magnetic, and structural properties of materials. Large scale materials screening using DFT is believed to be a key factor in future materials development. The full-potential linearized augmented planewave (FLAPW) method has emerged as a robust and precise state-of-the-art technique with reasonable computational efficiency. It is widely accepted as providing the reference solution. However, the use and application of DFT methods and of FLAPW in particular require a thorough training where users meet developers of such methods.

Hence this tutorial focuses on training the participants in using our all-electron FLAPW DFT code FLEUR (www.flapw.de) and associated codes like Spex-FLEUR, a code for many-body perturbation theory, and G-FLEUR, an embedding code. In extension to similar previous tutorials it also addresses the usage of FLEUR within the AiiDA infrastructure to build automatic work-flows applicable to materials screening applications.

The tutorial covers theoretical lectures to provide the necessary methodological and physical background to professionally use the FLEUR code family and enable the participants to benefit from the strengths of the codes. Hands-on sessions are provided to get in touch with the codes from a practical perspective.

Our school will consist of lectures covering three main areas: a) the underlying basic theory, b) the installation and usage of FLEUR and its AiiDA interface, c) more specialized theortical description relevant for typical FLEUR calculations.

In detail we plan the following lectures:

Time Title Presenter
Mo 9:00 DFT and electronic structure methods Marjana Lezaic
Mo 10:00 The LAPW method Gregor Michalicek
Mo 11:00 Forces, Density functional perturbation theory Christian-Roman Gerhorst
Mo afternoon Hands-on: Installation and basic examples
Tue 9:00 Magnetism Daniel Wortmann
Tue 10:00 Spin-orbit physics Gustav Bihlmayer
Tue 11:00 Wannier functions, Band unfolding Jan-Philipp Hanke, Stefan Rost
Tue afternoon Hands-on: Magnetic calculations in FLEUR
Wed 9:00 The AiiDA framework Jens Bröder
Wed 10:00 The AiiDA-FLEUR plugin Vasily Tseplyaev
Wed 11:00 HPC and FLEUR Uliana Alekseeva
Wed afternoon Hands-on: AiiDA FLEUR
Thu 9:00 Exchange and Correlation Matthias Redies
Thu 10:00 The GW-Approximation Christoph Friedrich
Thu 11:00 SOC and GW Irene Aguilera
Thu afternoon Hands-on: the Spex code
Fri 9:00 Toplogical effects and transport Yuriy Mokrousov
Fri 10:00 Advanced Magnetism Markus Hoffmann
Fri 11:00 Summary Organizers
Fri afternoon Hands-on: Bring your own problem
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