Curiosity driven, computer powered: Illuminating tomorrow's materials, atom by atom

Prof. Dr Caterina Cocchi
Institute of Condensed Matter Theory and Optics, Friedrich Schiller University Jena

Curiosity driven, computer powered: Illuminating tomorrow's materials, atom by atom

Crafting efficient solar cells, better batteries, and cleaner chemical processes – in short, creating sustainable energy – is a grand challenge of the 21st century. This progress relies on discovering entirely new materials or dramatically improving old ones. For decades, however, material development was a slow and expensive process of trial-and-error in the laboratory. Today, in the rising era of artificial intelligence, we can use the power of computing and data to build a virtual lab and explore a vast number of systems and combinations that were inconceivable just a few decades ago.

Using the fundamental laws of quantum mechanics and cutting-edge supercomputers, we can now simulate and predict the precise properties of new substances, atom by atom, guiding their design and synthesis. Our primary goal is to understand how structural and/or chemical modifications alter the way materials interact with radiation, including visible light.

In this lecture, I will introduce the computationally-driven approaches that enable us to discover and illuminate tomorrow’s materials. I will present meaningful examples from our research, including materials for energy storage like metal-organic frameworks, whose inventors were awarded the Nobel Prize for Chemistry in 2025, and other advanced materials. Finally, I will show how we can (and should) use artificial intelligence to responsibly empower human intelligence, remaining curious, optimistic, and, above all, human.