All electron DFT with FLEUR - a Hands-on Tutorial
- Daniel Wortmann (Forschungszentrum Jülich, Germany)
- Stefan Blügel (Forschungszentrum Jülich, Germany)
- Gregor Michalicek (Forschungszentrum Jülich, Germany)
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 lectures on:
- Introduction to density functional theory
- The linearized augmented plane-wave method
- Exchange-correlation functionals
- Wannier functions
- Spin-orbit coupling
- The GW approximation
- Green function embedding
- FLEUR features and requirements
- Parallel computing with FLEUR
- Aiida for automatizing and documenting Fleur calculations