Large-Scale Theoretical Spectroscopy
About us
We are a junior group at TU Dresden hosted at the Chair of Theoretical Chemistry. Read more.
Emmy-Noether & ERC StG
The junior group is mainly funded by the Emmy-Noether of the German Research Foundation and an ERC StG. Read more.
News
Relocating to Würzburg
As of October 1, 2025, Dorothea has taken up a professorship at the University of Würzburg, and the group is in the process of relocating from Dresden to Würzburg.
New preprint: decoding XPS shake-up satellites with large-scale ab initio theory
We have released a preprint showing how GW+cumulant simulations predict and explain shake-up satellites in X-ray photoelectron spectra of large porphyrins. This work demonstrate how highly accurate and predictive calculations can unlock the chemical information in satellites, broadening the scope of standard XPS measurements. Read it on arXiv: 2509.26057.
Analytic Continuation Component of GreenX published in JOSS
We’re excited to announce the publication of our latest paper in the Journal of Open Source Software: M. Leucke, R. L. Panadés-Barrueta, E. E. Bas, D. Golze, “Analytic continuation component of the GreenX library: robust Padé approximants with symmetry constraints”, Journal of Open Source Software 2025, 10 (109), 7859. The paper presents GX-AC, a new…