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 and more. To this end we combine quantum-mechanical approaches, molecular dynamics, and state-of-the-art computational techniques, see research section.
We are looking for B.Sc. and M.Sc. students to work with us for their thesis! Please contact us if you are interested.
Recent group news
09.12.2021: From the joint work of Christian, Sebastian and Xiangzhou two articles on finite-temperature dynamics in halide perovskites have been recently posted on arXiv.
25.08.2021: Our group outing at the high-ropes park was fun – see here.
02.08.2021: Frederico Delgado joins the group as a PhD student – welcome to the team, Frederico!
20.07.2021: Long time no see: we recently had a half-day group meeting with online visitors and a nice lunch break in Garching.
08.06.2021: Berni’s paper with the Nijhuis group and other collaborators on tuning the conductivity of molecular wires is published in Nature Communications.
15.05.2021: We have published an ACS Energy Letters perspective article on polarons and dynamic disorder in halide perovskites, which has been written with our collaborators and led by Max.
08.03.2021: Stefan’s recent paper summarizes a great team effort to extend the SRSH functional to phonon calculations of semiconductors!
18.01.2021: Franziska Hegner secures a Walter Benjamin Fellowship and joins our group as a postdoctoral fellow. It’s great to have you in our team Franziska!
15.12.2020: Sebastián Caicedo-Dávila joins our group as a postdoctoral fellow. A warm welcome to Sebastián!
08.12.2020: And a great end for the year: Berni’s paper on excited-state potential energy surfaces published in Journal of Chemical Theory and Computation.
30.11.2020: Christian’s work in collaboration with friends from the Yaffe group at Weizmann published as Editors’ suggestion in Physical Review Materials.
17.11.2020: Long overdue update: Karin Thalmann and Martin Schwade recently joined us for working on their MSc theses – a warm welcome to both! And another paper by Xiangzhou on 2D halide perovskites in collaboration with experimental groups appeared in ACS Energy Letters.
10.08.2020: Xiangzhou’s work in collaboration with our experimental partners is published in Nano Letters.
30.06.2020: Our paper on exciton diffusion in 2D halide perovskites with the Chernikov and Yaffe group was posted on arXiv.
09.06.2020: The folks at e-conversion recently interviewed David – see here.
02.06.2020: The group welcomes Waldemar Schmunk. He’ll work as a BSc student in our group.
27.04.2020: We warmly welcome Stefan Böhm as a BSc student in our group.
20.04.2020: The group welcomes Karina Houska, who will work on her BSc project with us.
18.03.2020: David becomes a Fellow of the Young Academy of Europe.
16.03.2020: The entire group works in home office now.
02.03.2020: A warm welcome to Manuel Grumet, who joins our group as a graduate student.
31.01.2020: Great start for the new year: superb team effort of Daniel with our collaborators from the Weizmann Institute makes it into Advanced Materials.
Theory of Functional Energy Materials (TheoFEM) 
