All-Electron DFT with FLEUR: A Hands-On Tutorial

Poster advertising an all-electron DFT hands-on tutorial with FLEUR, organized by MaX, JSC, and CECAM, taking place in Jülich, Germany from March 23-27, 2026.

Events, HPC collaboration, MaX Training

Date: 23/03/2026

Location: Jülich, Germany

Registration deadline: February 6, 2026 >> Register here.

Density Functional Theory (DFT) has become the de facto standard for predicting the ground-state electronic, magnetic, and structural properties of materials. As high-throughput computational materials discovery and data-driven materials science continue to expand, accurate and reliable electronic structure methods are more important than ever.

To support the growing community of researchers using all-electron methods, the 2026 FLEUR Hands-on Tutorial will take place from March 23 to March 27, 2026, in Jülich. This event is organised as a CECAM Flagship School and offers an intensive training opportunity for researchers interested in state-of-the-art electronic structure simulations.

Among the many DFT implementations, the full-potential linearised augmented plane wave (FLAPW) method stands out as one of the most accurate approaches available. All-electron FLAPW calculations are widely considered a reference standard for DFT studies of bulk crystals, surfaces, and thin films.

FLEUR implements the FLAPW method and is actively developed to incorporate modern features and workflows, making it a powerful tool for both fundamental research and materials design. However, mastering all-electron DFT requires in-depth training and guidance, precisely what this tutorial aims to provide.

What to Expect from the Tutorial

  • The theoretical foundations of all-electron DFT and FLAPW
  • Practical use of the FLEUR code for real-world materials simulations
  • Advanced features and recent developments in FLEUR
  • Best practices for high-precision electronic structure calculations
  • Interaction with developers and experts in the field

The school is particularly suited for PhD students, postdoctoral researchers, and scientists working on electronic structure theory, computational materials science, and related fields.

Further details, including the program and registration information, are available on the CECAM website:
FLEUR Hands-on Tutorial 2026

Information about FLEUR and the user’s tutorial are available at:
Welcome – FLEUR

Organisers

The tutorial is organised by experts from Forschungszentrum Jülich: Gustav Bihlmayer, Stefan Blügel, Gregor Michalicek, and Daniel Wortmann.