Abstract:
Functional materials play an ubiquitous role in the technological world around us. From the filaments of a light bulb to drugs against illnesses, semiconductor chips in computers or catalysts in chemical production plants: many breakthroughs in technological applications relied on the discovery of materials with particular properties.

While the search for new materials was often guided by trial and error, recently computer simulations have helped to predict the characteristics of a substance before it is even synthesized in a lab.

But how is this done? How can a computer, by solving equations, give us insight into how something behaves under pressure, at high temperatures, under illumination, in electric or magnetic fields?

In this seminar, I will give a glimpse into the fast growing area of atomistic materials modelling. I will show how it is possible to start from the knowledge of atomic properties and bridge the scales to real applications - and which (mathematical as well as numerical) hurdles lie on this path.