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Computational Electronic Structure Theory Group


      Welcome to the Computational Electronic Structure Theory Group!


Many phenomena in physics, chemistry and biology are caused by the ultrafast motion of electrons and nuclei on the atomic length and time scales. To analyze these processes, we develop efficient computational electronic structure methods. Having the developed methods at hand, our main research interest is to explore the motion of fundamental excitations in matter on the femtosecond time scale and nanometer length scale. Current research topics include:

         Ultrafast electron dynamics             Electronic structure method development



Funding within the Emmy Noether Programme

The German Research Foundation has approved the proposal "Real-time quantum simulations of ultrafast exciton dynamics with atomic resolution" for funding a junior research group within the Emmy Noether Programme!



Highly conductive single-molecule topological insulators

Researchers in Prof. Venkataraman's group (Columbia University, New York) have built organic topological-insulator wires, which show an unusual increase in conductance for longer wires. Our theoretical models support an interpretation of these results based on topology.

Reference: Nat. Chem. 14, 1061-1067 (2022)

Press release available at phys.org.


Topological high-harmonic generation 

Together with the groups of Prof. HuberProf. Richter (both UR) and Prof. Höfer (UR and Uni Marburg), we describe a novel generation mechanism of high harmonics in the surface state of a topological insulator.

Reference: Nature 593, 385-390 (2021)

Press release available in German and in English.

Computational Electronic Structure Theory Group


Dr. Jan Wilhelm

Institute of Theoretical Physics
University of Regensburg
Universitätsstraße 31
D-93053 Regensburg