Abstract

By solving Schrodinger’s equation, quantum mechanics gives us the ability to understand the world directly from first principles. However, solving this equation for technologically relevant materials systems is challenging, often requiring approximations and powerful supercomputers. In this talk, I will briefly highlight how computational simulations can help guide the discovery of new important materials, whether it is new life-saving drugs or new catalysts for tackling the climate crisis. In particular, I will showcase my work on implementing more accurate quantum-mechanical approximations to study catalyst materials. With this, we have been able to match experiments on important processes related to the adsorption of carbon monoxide – important for e.g., its removal in car exhaust engines. This sets the stage for rational design of new catalysts from just the computer!