Choose timezone
Your profile timezone:
Accurate Electronic Properties of Molecules and Materials from the GW Approach
—
Europe/Berlin
Online (Zoom): https://us06web.zoom.us/j/89939740098
Online (Zoom): https://us06web.zoom.us/j/89939740098
,
Save the date
(Calendar Entry / Zoom Link)
(Calendar Entry / Zoom Link)
Join us for this webinar, consisting of expert talks and interactive hands-on sessions, on the GW approach and its implementation in FHI-aims for the simulation of charged excitations in molecular and periodic systems.
The GW method has become one of the state-of-the-art approaches for predicting electronic excitations in materials science and chemistry. It provides a systematic way to compute quasiparticle energies, which can be directly compared with photoemission and inverse photoemission experiments. Despite its practical success, implementing and applying this approach to real materials remains challenging, requiring careful consideration of basis sets, frequency treatments, and starting point dependency.
Building on these theoretical foundations, computational modeling within the GW framework has proven to be an invaluable tool for understanding the electronic structure of materials ranging from bulk semiconductors and insulators to 2D materials, surfaces, and molecules. In this webinar, we will explore how the FHI-aims implementation can provide crucial insights into electronic excitations for both molecular and periodic systems. Dorothea Golze will showcase recent methodological developments that have significantly expanded the applicability of these calculations, including techniques for dealing with core-level excitations, large-scale systems, and strong correlation effects.
This webinar will demonstrate how GW calculations can reveal fundamental mechanisms that control electronic properties in materials. It will also address practical aspects, highlighting how these simulations with FHI-aims can be optimised for accuracy and efficiency. Additionally, it will be shown how the many-body perturbation theory approach connects with experimental measurements and provides a bridge between theory and experiment, helping to interpret spectroscopic data and guide materials design.
What will be covered?
-
Discover how to model electronic excitations using state-of-the-art GW methods in FHI-aims.
-
Learn practical approaches for calculating quasiparticle energies, band structures, and spectral functions.
-
Understand methods for comparing computational results with experimental findings from photoemission spectroscopy.
-
Participate in a guided hands-on demonstration on cloud resources to learn how to run GW 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: An Overview of Methods for Electronic Excited States in FHI-aims
James Green
Software Scientist, MS1P e.V., Germany
Talk 2: Charged Excitations from the GW Method
Dorothea Golze
Junior Group Leader, Technische Universität Dresden, Germany
When?
|
Webinar Talks + Q&A Wednesday, 04.06.2025: 08:00 - 09:30 EDT (USA East) 14:00 - 15:30 CEST (Europe) 17:30 - 19:00 IST (India)
|
Hands-On and Discussions Session 1 Thursday, 05.06.2025: 09:00 - 10:30 CEST (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, 05.06.2025: 07:00 - 08:30 PDT (USA Pacific) 10:00 - 11:30 EDT (USA East) 16:00 - 17:30 CEST (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
Contact
