Session

DescriptionThe development of sustainable energy technologies relies heavily on advanced materials. From catalysts for clean energy production to batteries for renewable energy storage, innovations in materials science are critical to addressing global energy challenges. First-principles quantum-mechanical simulations, particularly those based on density functional theory, play a key role in this field by providing deep insights into material behavior, predicting performance, and optimizing materials before experimental trials. This minisymposium highlights cutting-edge advancements in materials for energy applications, with an emphasis on the transformative role of first-principles methods and high-performing computing. It convenes experts from academia and industry to explore topics like solar energy conversion, advanced batteries, and CO2 capture, crucial for transitioning to a carbon-neutral society and addressing global warming and climate change - pressing challenges of our time.