Electronic-structure simulations for user communities at large-scale facilities

Apr 03, 2025, 14:00 until Apr 09, 2025, 16:00, Zoom

The Laboratory for Materials Simulations (LMS), part of the PSI Center for Scientific Computing, Theory, and Data (CSD), is organizing a 4-day focused course on: "Electronic-structure simulations for user communities at large-scale facilities".  The objective of the course is to provide a gentle introduction to the current capabilities in electronic-structure simulations for materials, having as key target audience experimentalists working at large-scale facilities. The course will also discuss how to access these capabilities and run simulations through user-friendly web interfaces. All the software and infrastructure is open-source, is currently deployed at PSI, and can be redeployed freely anywhere else.

Julia

The sessions were recorded and are available on the Materials Cloud Learn section, as well as on the Lhumos platform.

Course structure and timing

The course consists of four 2-hour modules:

  1. Fundamentals of electronic-structure theories: DFT and beyond (Thu, April 3 | 14:00-16:00 CEST | PSI Auditorium and streaming), Prof. Nicola Marzari (EPFL and PSI)
  2. Predicting materials properties with electronic-structure simulations (Fri, April 4 | 14:00-16:00 CEST | PSI Auditorium and streaming), Prof. Nicola Marzari (EPFL and PSI)
  3. Practical guide to DFT simulations, and hands-on session on-premises and in the cloud (Mon, April 7 | 14:00-16:00 CEST | PSI Auditorium and streaming), Dr. Giovanni Pizzi (PSI) and team
  4. Automated simulations for large-scale-facility applications (Wed, April 9 | 14:00-16:00 CEST | PSI Auditorium, and streaming), Dr. Giovanni Pizzi (PSI) and team

Streaming: The four modules will also be broadcast online in webinar mode. 

Coffee: Coffee will be served at 16:00 outside the PSI Auditorium, at the end of each module. 

Additional support: Module 3 and 4 will be followed by an optional hour (16:00-17:00 CEST), for in-person participants, for additional direct support in running the simulations.


All information:

https://indico.psi.ch/event/17436/