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.
Theory of Functional Energy Materials (TheoFEM) 
