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.

Registration is open now! Please register here:
https://indico.fhi-berlin.mpg.de/e/FHIaimsTutorialSeries2021 

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. 

Series Outline

• Jul 28-29, 2021: The basics of electronic structure theory with FHI-aims
• Aug 25-26, 2021: Beyond DFT in FHI-aims (RPA and GW)
• Sep 22-23, 2021: Scaling in FHI-aims (Scaling of algorithms used in FHI-aims, strategies for big systems)
• Oct 20-21, 2021: Ab initio thermodynamics (Surface stability), replica-exchange grand-canonical method for clusters/surfaces
• Nov 17-18, 2021: Phonons, lattice expansion, band-gap renormalization, and ab initio MD (iPi)
• Dec 08-09, 2021: FHI-aims meets NOMAD (Managing data with NOMAD, Analyzing/Learning with NOMAD data)

Remarks for Registration

• Registration and participation are free of charge.
• Registration is only needed once and not for each individual tutorial event.
• To actively participate during the tutorials, you need a valid FHI-aims license and an FHI-aims executable locally installed on your own computing resource. For the tutorial, we provide a single-user/six-month license free of charge for participants from academia (universities and research institutions).

What is FHI-aims?

FHI-aims is an all-electron electronic structure code based on numeric atom-centered orbitals. It enables first-principles simulations with very high numerical accuracy for production calculations, with excellent scalability up to very large system sizes (thousands of atoms) and up to very large, massively parallel supercomputers (ten thousand CPU cores). The code comes with full source access. FHI-aims is the product of a very large community, without whom this code would not exist and to whom we are immensely grateful. Please see https://fhi-aims.org for more information.

Looking forward to meeting you soon!

The organizers

(Volker Blum Saeed Bohloul, Jakob Filser, Sebastian Kokott, Konstantin Lion, Karsten Reuter, Mariana Rossi, Matthias Scheffler)