Webinars

Join us for this webinar on the SISSO approach for explainable artificial intelligence in materials science. Thomas Purcell will showcase recent methodological developments that have expanded the capabilities of SISSO, including improved feature representation through binary expression trees and enhanced solver algorithms for both regression and classification problems. Lucas Foppa will demonstrate hierarchical SISSO applications in heterogeneous catalysis, illustrating how the method identifies the "materials genes" of catalytic systems and enables the development of design rules for improved catalysts.

Learn about the accurate prediction of electronic excitations with the GW approximation implemented in FHI-aims in this webinar and hands-on demonstration. Dorothea Golze will showcase recent methodological developments that have expanded the applicability of GW calculations across diverse systems, from molecules to extended solids. The webinar will cover techniques for dealing with core-level excitations, large-scale systems, and strategies for optimizing accuracy and efficiency.

Computational modeling using density functional theory (DFT) has become instrumental in understanding the complex mechanisms of heterogeneous catalysis. In this webinar, Ray Miyazaki will demonstrate how advanced DFT approaches can provide crucial insights into catalytic processes, focusing on silica-supported cobalt catalysts for CO₂ hydrogenation. He will showcase how support modifications with various metals (Mg, Al, Ca, Ti, and Zr) influence catalyst performance and selectivity by altering metal-support interactions at the atomic level.

Computational modeling of solid electrolytes for next-generation battery materials has emerged as an essential tool for materials discovery and optimization. In this webinar, Alex Tkatchenko will showcase how materials like the argyrodite family Li₆PS₅X, among the most promising solid electrolytes, require careful treatment of non-local electronic effects to provide accurate predictions. This is particularly important for predicting phenomena like site disorder and ion migration barriers, which directly impact macroscopic conductivity. Mariana Rossi will talk about techniques to calculate vibrational spectroscopy cross-sections for periodic systems (solids and liquids) in FHI-aims.

Explore the critical role of dispersion-corrected hybrid density functional theory in determining material properties, from pharmaceutical efficacy to semiconductor performance. This webinar and hands-on demonstration features Dr. Volker Blum's talk on efficient all-electron hybrid density functionals and the properties of organic-inorganic hybrid semiconductors, as well as Dr. Marcus Neumann's introduction to the THRu(ST) method for crystal structure prediction in pharmaceuticals.

Learn how to model thermal and electrical conductivities in solids with FHI-aims in this webinar and hands-on demonstration. Christian Carbogno will introduce a non-perturbative approach that incorporates anharmonic effects via molecular dynamics, enabling accurate conductivity calculations at high temperatures and for strongly anharmonic materials. Matthias Scheffler will discuss the concepts, recent advances, and a roadmap for near-future developments of FHI-aims. Find out how these first-principles methods are accelerating materials discovery for aerospace, automotive, and electronic industries.