Title: Behind the scenes: stories of atoms forming next generation materials
Bio: https://galligroup.uchicago.edu/People/galli.php
Abstract:
I will discuss recent progress in gaining understanding and scoping design rules for two classes of systems: sustainable materials, namely solids and molecules that are useful to develop sustainable energy sources, and promising systems for quantum technologies. I will present results obtained by carrying out first-principles atomistic simulations, coupled with computational spectroscopic techniques, and I will show that, despite several approximations to the basic equations of quantum mechanics, insightful predictions on physical and chemical processes can be made that are not only corroborated by experiments, but inspire new ones. I will focus on several examples to highlight both the successes as well as the challenges of quantum simulations, including in the study of oxides for photoelectrodes and low power electronics, and defective semiconductors for quantum sensing applications.