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…
Accelerating Resolution-of-the-Identity with NAOs on GPUs
Check out our contribution: F. A. Delesma, M. Leucke, R. L. Panadés-Barrueta, D. Golze, “GPU Acceleration of Three-Center Coulomb Integral Evaluation with Numeric Atom-Centered Orbitals”, NIC Symposium 2025 Proceedings, Vol. 52, p. 113-123 In this proceedings contribution, we tackle a key performance bottleneck in electronic structure calculations: the evaluation of three-center Coulomb integrals (3c-CIs) when…
Our contributions to the “Roadmap on Advancements of the FHI-aims Software Package” paper is on the ArXiv
Sixteen years ago, a small group of people at the Fritz Haber Institute in Berlin developed the FHI-aims package. Today, more than 200 contributors from around the world work on its diverse topics and functionalities. A newly released introductory FHI-aims paper highlights the achievements of this remarkable and wide-ranging collaborative effort. Roadmap on Advancements of…