FHI-aims Roadmap and Accurate Modelling of Thermal and Electrical Transport in Solids

Dec 4, 2024, 2:00 PM — Dec 5, 2024, 6:30 PM Europe/Berlin

Online (Zoom)

Christian Carbogno (Fritz Haber Institute of the MPG), Matthias Scheffler (Fritz Haber Institute of the MPG & MS1P e.V.)

Join us for this webinar, consisting of expert talks and interactive hands-on sessions, on the accurate modelling of thermal and electrical conductivity in solids using FHI-aims.

The transport of heat and electricity through a material is crucial in determining the suitability of materials for industrial applications. Thermal conductivity for instance plays a crucial role in various industries, particularly in the aerospace and automotive sectors. Here, thermal insulators are vital for managing heat as thermal barrier coatings, ensuring device stability and longevity, and leading to more efficient engines and improved fuel economy. Similarly, precise and accurate electrical conductivity calculations are vital for finding new materials to optimize power transmission systems and design advanced electronic components. Accurately predicting these quantities from first principles is one of the major challenges in industry. Current theoretical approaches typically rely on perturbative formalisms. While these work well for harmonic materials at lower temperatures, they fail at higher temperatures and for strongly anharmonic materials like typical thermal insulators, where anharmonic effects play a non-negligible role and can even dominate.

Christian Carbogno will introduce a nonperturbative approach and workflow with FHI-aims that includes all anharmonic contributions via molecular dynamics simulations and allows the prediction of accurate conductivities for solids at arbitrarily high temperatures. Matthias Scheffler will discuss the concepts, recent advances, and a roadmap for near-future developments of FHI-aims. We will demonstrate how these computational approaches are accelerating materials discovery and optimization, reducing the need for costly and time-consuming experimental trials.

What will be covered?

• Learn about the recent advances, concepts, and future developments of FHI-aims.
• Learn how to accurately model electrical and thermal conductivities in solids 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:

Christian Carbogno

Group Leader Theory Department, FHI of the Max Planck Society, Germany

Matthias Scheffler

Director, NOMAD Laboratory at the FHI of the Max Planck Society, Germany & Chair and Executive Board Member, MS1P e.V., Germany

When? 

Webinar Talks + Q&A Wednesday, 04.12.2024: 08:00 - 09:30 EST (USA East) 14:00 - 15:30 CET (Europe) 17:30 - 19:00 IST (India)

Hands-On and Discussions Session 1 Thursday, 05.12.2024: 09:00 - 10:30 CET (Europe) 12:30 - 14:00 IST (India) 15:00 - 16:30 CST (China) 16:00 - 17:30 JST (Japan)

Hands-On and Discussions Session 2 Thursday, 05.12.2024: 08:00 - 09:30 PST (USA Pacific) 11:00 - 12:30 EST (USA East) 17:00 - 18:30 CET (Europe)

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

Wednesday, December 4

2:00 PM → 3:30 PM Webinar Talks + Q&A

Thursday, December 5

9:00 AM → 10:30 AM Hands-On and Discussion Session 1

5:00 PM → 6:30 PM Hands-On and Discussion Session 2