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

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/




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