FHI-aims Tutorial Series 2021


This series of keynote lectures and tutorials focus on the calculation of the electronic structure and relevant properties of materials from the basics up to some of the most advanced aspects of the field. The intrinsic and numerical accuracy, efficiency, and reproducibility of the underlying approximations will be discussed with a focus on density-functional theory, but also on quantum-chemistry methods and many-body perturbation theory. Throughout the event, we will reference the theory presented during the talks to their implementations in FHI-aims or frameworks that integrate FHI-aims. The hands-on parts will give the participants the opportunity to try and explore the presented content with FHI-aims.

We will adopt a virtual format for a total of 6 monthly tutorials. Each online tutorial is planned as a 2-day event. The format consists of 2 one-hour keynote lectures by expert speakers combined with actual hands-on tutorials. Details about hardware and software requirements and setup instructions will be sent to registered participants prior to each of the events.

Registration is open now! Please register here:

Series Outline

  • Aug 25-26, 2021: The basics of electronic structure theory with FHI-aims
  • Sep 22-23, 2021: Beyond DFT in FHI-aims (RPA and GW)
  • Oct 27-28, 2021: Scaling in FHI-aims (Scaling of algorithms used in FHI-aims, strategies for big systems)
  • Nov 24-25, 2021: Ab initio thermodynamics (Surface stability), replica-exchange grand-canonical method for clusters/surfaces
  • Dec 01-02, 2021: Forces and ab initio MD (iPi)
  • Jan 12-13, 2022: Phonons, electron-phonon coupling, heat and charge transport
  • Feb 09-10, 2022: FHI-aims meets NOMAD I (Publish and Explore data with NOMAD)
  • Apr 06-07, 2022: FHI-aims meets NOMAD II (Analyze data with the Artificial Intelligence (AI) Toolkit)


Program and addtional Material

Slides and Videos

Tutorial 1: The basics of electronic structure theory with FHI-aims

1   Introduction to Electronic Structure Theory Matthias Scheffler (PDF)
2   Numeric Atom-centered Orbitals and How to Use them Volker Blum (PDF)


Looking forward to meeting you!

The Organizers
Carsten Baldauf, Volker Blum, Saeed Bohloul, Jakob Filser, Sebastian Kokott, Konstantin Lion, Karsten Reuter, Mariana Rossi, Matthias Scheffler

And the Tutors
Dorothea Golze, Levi Keller, Evgeny Moerman, Mohammad Nakhaee, Yi Yao