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 for M.Sc. students – see here.

Group News

21.11.2019: Our first paper on solid ion conductors with friends from the Weizmann Institute was posted on arXiv.

28.10.2019: Our group welcomes its newest member, Xiangzhou Zhu, who joins us as a graduate student.

02.10.2019: David becomes a PI in the SolTech initiative.

12.09.2019: Congratulations to Berni who received a poster prize at the e-conversion meeting in Venice!

30.08.2019: Lisi’s paper on magnetic configurations at molecule-metal interfaces was published in Physical Review Materials.

22.07.2019: David joins the e-conversion excellence cluster at TUM!

17.07.2019: Christian’s paper on disorder and Urbach energies in halide perovskites has appeared in Nature Communications – see also a news article in German by the University of Regensburg.

12.07.2019: We had our first group outing in Munich to celebrate Hubert’s completed thesis and our start at TUM.

10.07.2019: Our paper on the charge transport through self-assembled monolayers with collaborators from Singapore and Heidelberg was published.

17.06.2019: New city & new group name: our move to TUM has been completed.

03.06.2019: We are very happy to welcome our new group member, Carola Kappauf, who will support our office duties.

13.05.2019: David has accepted a position in the Department of Physics at TUM and we are moving to Munich! Our farewell party with colleagues & friends was the last chance for a group picture in Regensburg.

03.02.2019: Christian’s paper on disorder and Urbach energies in perovskites was posted on arXiv.

01.02.2019: We are happy to be part of a new priority program that will fund perovskite research in Germany.

28.01.2019: Hubert’s benchmark study on structure and binding in halide perovskites has been deposited on arXiv.

01.12.2018: We are very happy to welcome our new group member Lisi Wruß, who will be working as a postdoctoral fellow with us.

17.10.2018: To say Goodbye to Arun, and to welcome Berni and Daniel, our group recently went on a hike in the lovely Laber valley close to Regensburg.

10.10.2018: A paper with our collaborators from the Weizmann Institute and the University of Pennsylvania on defects in halide perovskites has been deposited on arXiv.

02.10.2018: Max, Christian and David attended the PSCO meeting in Lausanne – we had fun!

01.10.2018: A warm welcome to the new members of our group, Daniel Angerer and Bernhard Kretz.

27.08.2018: Part of our group visited the lab of Omer Yaffe at the Weizmann Institute of Science.

16.07.2018: We are very happy to welcome Arun Sagotra from UNSW Sydney, who is visiting us for the next three months.

29.06.2018: The CMS group visited the impressive Schulerloch cave near Kelheim.

24.05.2018: A paper by David on antimony halide perovskites has been deposited on arXiv.

22.05.2018: We received startup funding within the UR Fellows Program for launching an interdisciplinary initiative with colleagues in experimental physics and chemistry!

14.05.2018: Our group had some exciting days discussing science and hiking along the Danube with our visitor Prof. Andrew Rappe from the University of Pennsylvania.

09.05.2018: Welcome to Harikrishnan K.P from IIT Bombay who is visiting us this summer!

30.04.2018: We are grateful to receive computing time for JUWELS, Jülich supercomputing center.

25.04.2018: David delivers the keynote lecture at the network meeting of the Alexander von Humboldt Foundation in Regensburg.

22.03.2018: What remains unexplained about the properties of halide perovskites? Click here to find out.

12.03.2018: Hubert Beck has joined the group for his M.Sc. thesis, welcome Hubert!

08.02.2018: Our group celebrated its one year anniversary with a dinner and playing some bowling.

05.02.2018: We are happy to welcome Harshini Venkata Annadata from the National University of Singapore as a visiting student.

10.01.2018: Check out our recent collaborative papers, posted on arXiv, on phonons in hybrid perovskites and their relation to carrier lifetimes and ionic composition.

06.12.2017: Our group had fun at a Christmas outing & visited the excellent Kepler museum.

11.10.2017: We are very happy to welcome two new group members: Max Schilcher joins as a PhD student, and Robert Hrdina supports our office duties.

04.07.2017: We visited the lovely Regensburg surroundings for some climbing and paddling action.

08.06.2017: Our group is co-organizing a minisymposium on theoretical chemistry in Regensburg.

26.05.2017: We are proud to be part of SFB 1277, granted by the German Science Foundation.

19.05.2017: Our group celebrated its start at the Regensburg Dult, click here for a group picture!

04.05.2017: We are very happy to welcome Keshav Srinivasan from IIT Bombay as a visiting student!

27.04.2017: We are grateful to receive computing time for JURECA, Jülich supercomputing center.

03.04.2017: Christian Gehrmann has joined us as a PhD student, welcome to the group Christian!

04.03.2017: Stefan Seidl has joined the group as a PhD student, welcome Stefan!

01.02.2017: the CMS group starts in Regensburg, exciting times!