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Computational Electronic Structure Theory Junior Group

Many exciting phenomena in physics, chemistry and biology are caused by the ultrafast motion of electrons and nuclei on atomic scales. We study ultrafast phenomena by computational means, our main focus is on exploring the motion of electronic excitations in condensed matter. For our studies, we employ and develop custom-tailored electronic structure methods.
Current research topics include:

         Ultrafast electron dynamics        Electronic structure method development




Improved understanding of high-harmonic spectra

For high-harmonic generation, an intense laser pulse is targeted on a substrate producing high-frequency radiation. We derive a transparent analytical formula that describes the relation between laser pulse parameters and peak positions in the high-harmonic spectrum. 

Article: Phys. Rev. B 107, 054306 (2023) (selected as Editor's Suggestion)


Funding within the Emmy Noether Programme

We are very happy to receive funding within the Emmy Noether Programme of the DFG. In the project, we will analyze ultrafast exciton dynamics using first-principles simulations.

Press release of the University

Link to the project in gepris         


Highly conductive single-molecule topological insulators

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

Article: Nat. Chem. 14, 1061 (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.

Article: Nature 593, 385 (2021)

Press release in German and in English.


Popular & Outreach


  • Talk in the "Regensburg Research Hour" (in German) on Ultrakurzzeit-Physik in Materialien für mehr Nachhaltigkeit, freely available in the UR-Mediathek.                                                                                     
  • Our research has been picked up by the Badische Zeitung, Freiburg, in the article Stößt der Nanokosmos das Tor zu schnelleren Computern auf?  (published on 03 December 2022), article text freely available here

Computational Electronic Structure Theory


Dr. Jan Wilhelm

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