Advanced Electronic Structure Methods for Battery Design and Vibrational Spectroscopy

Europe/Berlin
Mariana Rossi (MPSD & MS1P e.V.), Alexandre Tkatchenko (University of Luxembourg)

 

Join us for this webinar, consisting of expert talks and interactive hands-on sessions, on advanced electronic structure methods for battery design and vibrational spectroscopy.

Solid-state batteries, which use solid electrolytes instead of liquid alternatives, represent a promising next generation of energy storage technology, offering possible safety, energy density, and durability advantages. The development of these devices relies on solid electrolytes that can achieve high ionic conductivity while maintaining structural and electrochemical stability. However, the rational design of such materials remains challenging, as the relationship between chemical composition and transport properties is not fully understood.

Computational modeling of solid electrolytes has emerged as an essential tool for materials discovery and optimization. In this webinar, Alex Tkatchenko will showcase how one of the most promising classes of solid electrolyte materials, the argyrodite family Li6PS5X, requires careful treatment of non-local electronic effects to provide accurate predictions. The inclusion of exact exchange and many-body dispersion interactions significantly influences the predicted structure and ion transport properties. This is particularly important for predicting phenomena like site disorder and ion migration barriers, which directly impact macroscopic conductivity. Mariana Rossi will showcase techniques to calculate vibrational spectroscopy cross-sections for periodic systems (solids and liquids) in FHI-aims.

Understanding these structure-property relationships is essential for optimizing materials for industrial applications and accelerating the discovery of new candidates for practical solid-state battery applications.

What will be covered?

  • Learn how to accurately model solid electrolyte structures and properties using state-of-the-art electronic structure methods.

  • Understand how exact exchange and van der Waals interactions affect lithium diffusion.

  • Learn how to calculate infrared and Raman spectra with FHI-aims.

  • Participate in a guided hands-on demonstration on cloud resources to learn how to run these workflows with FHI-aims.

 

Both the webinar and hands-on session are free to attend without registration. The hands-on session addresses novice users of FHI-aims, but may also be interesting to experienced users. Following along and running the calculations in the AWS cloud is completely free, allowing you to gain practical experience with FHI-aims.

We provide resources for running the calculations during the hands-on session, but you need to register in advance to obtain access to the compute resources.

Register now!

Speakers:

Talk 1: Vibrational Spectroscopy for Periodic Solids and Liquids in FHI-aims

Mariana Rossi

Lise Meitner Research Group Leader, Max Planck Institute for the Structure and Dynamics of Matter, Germany & Executive Board Member, MS1P e.V., Germany

 

Talk 2: Unlocking Ionic Puzzles in Solid Electrolytes with FHI-aims

Alexandre Tkatchenko

Professor, University of Luxembourg, Luxembourg

When? 

Webinar Talks + Q&A

Wednesday, 29.01.2025:

08:00 - 09:30 EST (USA East)

14:00 - 15:30 CET (Europe)

18:30 - 20:00 IST (India)

 

Hands-On and Discussions Session 1

Thursday, 30.01.2025:

09:00 - 10:30 CET (Europe)

13:30 - 15:00 IST (India)

16:00 - 17:30 CST (China)

17:00 - 18:30 JST (Japan)

Hands-On and Discussions Session 2

Thursday, 30.01.2025:

07:00 - 08:30 PST (USA Pacific)

10:00 - 11:30 EST (USA East)

16:00 - 17:30 CET (Europe)

 

Please choose the hands-on and discussion block that fits your schedule the best. 

The hands-on session will assume a basic understanding of the FHI-aims input files. If you don't have experience with FHI-aims, you can learn the first steps from this short YouTube video:

The Basics of FHI-aims

Registration
Registration
  • Wednesday, January 29
    • 2:00 PM 2:45 PM
      Talk 1: Vibrational Spectroscopy for Periodic Solids and Liquids in FHI-aims by Mariana Rossi + 15 min Q&A 45m
    • 2:45 PM 3:30 PM
      Talk 2: Unlocking Ionic Puzzles in Solid Electrolytes with FHI-aims by Alexandre Tkatchenko + 15 min Q&A 45m
  • Thursday, January 30
    • 9:00 AM 10:30 AM
      Hands-On and Discussion Session 1 1h 30m
    • 4:00 PM 5:30 PM
      Hands-On and Discussion Session 2 1h 30m