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:

Upcoming Tutorials

  • Jan 12-13, 2022: Forces and ab initio MD (iPi)
  • Feb 09-10, 2022: FHI-aims meets NOMAD I (Publish and Explore data with NOMAD)
  • Mar 23-24, 2022: Phonons, electron-phonon coupling, heat and charge transport
  • 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)
    Tutorial instructions: Basics of Running FHI-aims

Tutorial 2: Beyond DFT in FHI-aims (RPA, GW, and BSE)

3   Random-Phase Approximation Xinguo Ren (PDF)
4   Excited State Formalisms for Charge Carriers Dorothea Golze  (PDF)
    Tutorial instructions: RPA, GW, and BSE for Molecules and Solids

Tutorial 3: Scaling in FHI-aims (Scaling of algorithms used in FHI-aims, strategies for big systems)

5   Numerical Methods for DFT and Beyond (linear scaling integration and RI) Ville Havu (PDF)
6   Large-Scale Electronic Structure Methods (ELPA, ELSI) Victor Yu  (PDF)
    Tutorial instructions: Scaling in FHI aims

Tutorial 4: Ab initio thermodynamics and the replica-exchange grand-canonical method

7   Ab Initio Thermodynamics and Heterogeneous Catalysis Karsten Reuter (PDF)
8   Ab initio thermodynamics: Replica-Exchange Grand-Canonical Method Yuanyuan Zhou (PDF)
    Tutorial instructions: Slab calculations and surface simulations with FHI-aims and Introduction of ab initio Thermodynamics and REGC


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