We use and develop modern theoretical tools to describe functional energy materials at the microscopic level. Our goal is to understand and predict electronic, optical, and dynamical properties in a wide range of complex materials systems. These include hybrid molecule-metal interfaces, halide perovskites, organic semiconductors, ion conductors, photocatalytically active molecules and more. To this end we combine quantum-mechanical methods, molecular dynamics, and state-of-the-art computational techniques, see research section.

We are looking for Ph.D. students – see here

Recent group news

21.09.2022: David writes a Nature “News and Views” article on electrostriction.

19.09.2022: Together with Artem Bakulin, Tim Berkelbach and Omer Yaffe we organized an international meeting with great speakers at TUM-IAS.

07.09.2022: We are very happy that in-person conferences are happening again: part of our group attends the DPG in Regensburg.

03.08.2022: We were out for a group hike in the Bavarian Alps, see here for our peak shot.

02.08.2022: Non-adiabatic couplings in TDDFT with optimally-tuned functionals: Berni’s work is published as a JCP Communication.

27.07.2022: Sebastian’s work with collaborators from the Walter-Schottky Institute on lead-free chiral perovskites is published in JACS.

14.07.2022: David received the “Golden Chalk” by physics students for “Statistical Mechanics and Thermodynamics” as the best lecture of the B.Sc. program in 2021/22.

23.06.2022: The findings of Manuel’s collaboration with the Yaffe and Zeier groups on dynamics of sodium ion conductors get published in JPCL.

02.06.2022: Christian is now Dr. Gehrmann (see here), many congratulations!

23.05.2022: The group warmly welcomes Clara Scarpatetti, who is joining for her B.Sc. thesis.

21.04.2022: Xiangzhou’s work on disorder in halide perovskites has been published as an “Early-Career Forum Article” in ACS Applied Materials & Interfaces.

12.04.2022: The group has moved to new offices and welcomes its newest members: Christian Reverón Baecker, Franz Pöschl and Markus Amaseder.

04.04.2022: Our work on transversal halide motions is published as a “Rising Star” article in Advanced Science.

24.03.2022: David joins the board of the European Society for Quantum Solar Energy Conversion.

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