Webinars

High-level quantum mechanical methods offer exceptional accuracy, but their computational cost often makes realistic chemical systems intractable. Embedding methods address this by partitioning systems into regions treated at different levels of theory, enabling accurate calculations where the chemistry of interested is located while using efficient approximations for the environment. In this webinar, Andrew J. Logsdail will introduce QM/MM (quantum mechanics/molecular mechanics) approaches for multiscale simulations, and Gabriel A. Bramley will present the EmbASI framework for QM/QM embedding with FHI-aims.

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.