Our Mission
We bring theoretical calculations closer to the experimental reality by developing materials-informed 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
24.06.2024: Four professors from three TUM Schools found the Atomistic Modeling Center (AMC) as a sub-institute of the MDSI to establish interdisciplinary collaborations in atomistic modeling. Here’s the news item.
20.06.2024: Last week our group contributed to a great initiative – TUM’s Sustainability Day. Please see the recent news item at the MDSI website for more details.
12.06.2024: Xiangzhou has completed and defended his Ph.D. work and is now Dr. Zhu, many congratulations!
31.05.2024: We spent a few days in the Bavarian Alps for our group retreat, joined by a couple of llamas.
24.05.2024: Frederik Vonhoff is awarded a prestigious doctoral fellowship from the German Academic Scholarship Foundation. Many congratulations!
17.05.2024: A multi-team effort led by Sebastian on the role of lone pairs in the anharmonic dynamics of halide perovskites appears in Nature Communications.
09.04.2024: Takeru’s study on machine-learning molecular dynamics for ionic conductors is published in J. Mater. Chem. A
03.04.2024: We developed a Delta-ML method for predicting Raman spectra in collaboration with Tomáš Bučko. See Manuel’s paper that was just published in J. Phys. Chem. C
02.04.2024: Several students join our team: Chiara Spezzati will work on her M.Sc. project with us, and Sonja Buchner, Kaiwen Chen and Jara Stucken on their B.Sc. theses. Welcome to all!
01.04.2024: Martin’s work proposes a new finite-temperature tight-binding model for optoelectronic properties of semiconductors. See our recent article published in J. Chem. Phys.
30.03.2024: We quantified the influence on anharmonic lattice dynamics for optoelectronic properties of nitride semiconductors in Franziska’s recent article published in Advanced Energy Materials. See also the cover story.
20.01.2024: How accurate is ML-MD to describe the complex dynamics in various solid-state ion conductors? Our recent work, led by Takeru, investigates this question – see the arXiv preprint.
Theory of Functional Energy Materials (TheoFEM) 
