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.
- You will have to make a hotel reservation yourself. We will provide links to Hotels in the confirmation email
- We will not charge any registration fee. You only have to cover travel, hotel and costs of daily living yourself.
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:
|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 afternoon||Hands-on: Bring your own problem|