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Beyond-DFT methods in FHI-aims – A Virtual Han ... (No replies)

seko
3 years ago
seko 3 years ago

The second tutorial of the FHI-aims tutorial series 2021 is about to start on Sep 22, 2021. This time we will discuss the Random-Phase Approximation, the Many-body perturbation method in the GW approach, and the Bethe-Salpeter Equation. The keynote lectures will be presented by Dorothea Golze from the Technical University of Dresden and by Xinguo Ren from the Chinese Academy of Sciences, Beijing.

Please register here:

https://indico.fhi-berlin.mpg.de/e/FHIaimsTutorialSeries2021

The FHI-aims tutorial series 2021 

This series of keynote lectures and tutorials focus on the calculation of the electronic structure and various properties of materials from the basics up to the most advanced aspects of the field. The intrinsic and numerical accuracy, precision, and efficiency of the underlying approximations will be discussed with a focus on density-functional theory, but also on many-body perturbation theory. In addition, we will explore FHI-aims in the field of data-centric science and artificial intelligence. 

The hands-on parts will give the participants the opportunity to try and explore the presented content with FHI-aims, and to discuss any questions they may have.

We will adopt a virtual format for a total of 8 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. 

Upcoming tutorials

  • Sep 22-23, 2021: Beyond DFT in FHI-aims (RPA, GW, and BSE)
  • 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)

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)




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Ab initio (from electronic structure) calculation of complex processes in materials