All electron DFT with Fleur - a Hands-on Tutorial

--- This is a pure online hands-on tutorial. ---

For new as well as more experienced users of the FLEUR code we will host a Hands-on tutorial:

Date: April 12, 2021 – Apil 16, 2021

Location: Online event

Registration: please apply until latest 21.03.2021 here

Organizers:

  • Daniel Wortmann (Forschungszentrum Jülich)
  • Gregor Michalicek (Forschungszentrum Jülich)
  • Uliana Alekseeva (Forschungszentrum Jülich)

Please note:

  • Due to the current situation we will host an all-online event.
  • We will not charge any registration fee.
  • Details on technical requirements will follow.

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). A special focus will be on 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:

  1. the underlying basic theory,
  2. the installation and usage of FLEUR and its AiiDA interface,
  3. more specialized topics relevant for typical FLEUR calculations.

Acknowledgement

We acknowledge funding and support by


Psi-k network


MaX CoE