Welcome to our website!

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.

Recent group news

03.03.2023: Some of us attended a theoretical chemistry workshop in Austria, where we tasted the local cuisine during group dinner on the last evening.

03.02.2023: Late work of Christian and Shravan in collaboration with the Yaffe group, on static and dynamic disorder in FA-based perovskites, is published in J. Phys. Chem. Lett.

16.01.2023: We welcome Frederik Vonhoff in the group! He will work on his Ph.D. thesis with us.

14.12.2022: The group celebrated Christmas and the end of the year with an escape game and dinner.

01.12.2022: The group warmly welcomes Philip Schwinghammer, who is joining us to work on his MSc research project.

20.10.2022: Xiangzhou’s collaboration with various experimental and theoretical groups on excitons and phase transitions in 2D perovskites is published in ACS Photonics.

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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