Quantum-based Materials Modeling and Artificial Intelligence for Tackling Societal Challenges

Lise-Meitner-Lectures 2021 an der Humboldt-Universität zu Berlin

Tu, 16.11.2021 17:00  –   Tu, 16.11.2021 18:30
Prof. Dr. Claudia Draxl, Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin and Fritz-Haber-Institut der Max-Planck-Gesellschaft Berlin
Humboldt-Universität zu Berlin
Hörsaal 10, alter historischer Physikhörsaal, Invalidenstraße 42, 10115 Berlin, Deutschland

Contact person:
Barbara Sandow,


Materials science has crucial impact on the prosperity and lifestyle of our society, since
essentially every new commercial product employs improved or

even novel materials. This concerns the energy sector, transportation, information technology, medical devices, and more. The number of possible materials is practically infinite, and the variety of different mechanisms controlling their properties and functions is enormous.

What is the role of theory in understanding and shaping the intricate interplay of different interactions? This talk will provide a guided tour through the diversity of computational materials science, showing how modern many-body concepts and computational approaches can capture various effects, taking place on the electronic and atomistic scale, and can predict new materials with tailored properties. Such “computer experiments” - known as the third paradigm of materials research - are now producing enormous amounts of data which, in turn, form a precious raw material of the 21st century. That way, data-driven materials science is realizing a fourth paradigm of our research field. I will discuss how research data can be exploited to create much more knowledge beyond what is typically published in journals and what challenges we are facing when including experimental data in this type of research.