The RTG2455 BENCh and the International Center for Advanced Studies of Energy Conversion jointly organized a Virtual Summer School from June 14-16, 2021 on the topic “Theoretical Methods for Energy Conversion”. The Summer School was organized by Ricardo Mata and Jörg Behler.

The mission of ICASEC is to bring together a broad range of scientists and address fundamental problems of energy conversion in research and teaching. For this purpose, our annual summer school provides a discussion platform for international postdocs and students with leading experts. 2021, the field of theoretical modeling of chemical energy conversion was chosen as main topic.

The study of chemical energy conversion is a thriving field of research encompassing the whole of chemistry from molecules to bulk materials and their interfaces, laying the groundwork for completely new paradigms in energy storage and production. Theoretical calculations play a pivotal role in this context, with a wide breadth of methods being applied to address all the relevant time and length scales involved as well as the different systems and conditions in which they operate.

The Summer School provided its participants a comprehensive picture of state-of-the-art theoretical methods in the field, combining tutorial and research lectures. We thank our six invited speakers who presented a breadth of multiscale approaches, including hybrid quantum mechanics/quantum mechanics, machine learning-based methods, density functional theory and multi-reference approaches. With over 200 participants from all over the world the summer school was a great success.