Our Mission
We bring computational modeling of materials closer to experimental reality by developing materials-inspired methods. To achieve it we want simple methods that work for complex materials. We are most interested in energy materials and predicting their electronic, optical, and dynamical properties. To reach our goals, we combine quantum-mechanical methods, molecular dynamics, and computational techniques such as machine learning, see research section.
Recent Group News
02.12.2025: We celebrated the end of a wonderful 2025 with some of our alumni as special guests at the group’s Xmas party.
01.12.2025: Jessica Link is our newest group member! She will be working on Hamiltonian learning for quantum dots as a research intern.
06.10.2025: A warm welcome to Jiaqi Hu, Yufeng Xu, Max Whitfield, Levon Satzger, and Kaiwen Chen, who recently joined the team for their M.Sc. projects, as well as Mascha Kohnemann who joined us as an intern.
01.10.2025: David, Manuel and Tomáš Bučko publish a perspective article on Raman spectroscopy and machine learning, which is featured on the cover of The Journal of Chemical Physics.
08.09.2025: The group welcomes our visitors Ayala Cohen and Aishwarya Singh from the Weizmann Institute of Science.
02.09.2025: Frederik’s work analyzing real-space charge transport channels in halide perovskites appeared as an Editor’s Suggestion in Physical Review Materials.
29.07.2025: Manuel finished his Ph.D. and is now Dr. Grumet – many congratulations!
25.07.2025: TUM’s Atomistic Modeling Center had its first annual retreat and it was a great success – check out the news item.
16.07.2025: Time for our group’s summer BBQ with our visitor Julian Steele from U. Queensland.
23.06.2025: Frederico’s study, published in ACS Energy Letters, uses machine learning to explain how perovskite surfaces stay trap-free. See also news piece by TUM’s NAT School.
16.05.2025: We’ve had a productive and joyful group retreat in the Bavarian Forrest.
05.05.2025: We welcome Mascha Kohnemann, Sebastian Riedl and Hannah Beifuß in our team, who will work on their B.Sc. projects with us.
01.04.2025: The group welcomes Max Binkle, a student from LMU joining us for his M.Sc. thesis.
01.03.2025: Luis Blank is back in our group for a research internship.
24.02.2025: A warm welcome to Olivier Pittet, joining us from EPFL for his MSc research project.
17.02.2025: Yufeng Xu joins us for an internship – welcome to the group!
13.02.2025: Elise finished her Ph.D. “summa cum laude” and is now Dr. Sirotti – many congratulations!
24.01.2025: David is appointed as an Associate in the Munich Center for Machine Learning (MCML).
10.01.2025: Great start of 2025: Xiangzhou’s study on overdamped phonons is published in Physical Review Letters.
Theory of Functional Energy Materials (TheoFEM) 
