Category Archives: Uncategorized

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 newContinue reading “Analytic Continuation Component of GreenX published in JOSS”

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) whenContinue reading “Accelerating Resolution-of-the-Identity with NAOs on GPUs”

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 ofContinue reading “Our contributions to the “Roadmap on Advancements of the FHI-aims Software Package” paper is on the ArXiv”

Our paper introducing a scalable GW+C approach for molecular core-levels is now published in JCTC

Check out our latest publication, “GW plus cumulant approach for predicting core-level shake-up satellites in large molecules”, now published in the Journal of Chemical Theory and Computation (https://pubs.acs.org/doi/10.1021/acs.jctc.4c01754)! Find out how the combination of the GW approximation with a cumulant expansion approach (GW+C) can be applied to shake-up satellite features in deep core-level photoemission spectraContinue reading “Our paper introducing a scalable GW+C approach for molecular core-levels is now published in JCTC”

Scalable GW+C method enables core-level shake-up satellite predictions for large molecules

We are pleased to share the preprint of our latest research, “GW plus cumulant approach for predicting core-level shake-up satellites in large molecules,” now available on arXiv (https://doi.org/10.48550/arXiv.2412.17132). By combining the GW approximation with a cumulant expansion approach (GW+C), we present a scalable method for predicting shake-up satellite features in deep core-level photoemission spectra. OurContinue reading “Scalable GW+C method enables core-level shake-up satellite predictions for large molecules”

Our study on vibrational spectroscopy calculations for layered framework materials is now out in Journal of Chemical Theory and Computation!

Check out our paper at https://doi.org/10.1021/acs.jctc.4c01021. Our study proposes a robust computational workflow for dissecting the vibrational spectra of layered framework materials into contributions from the guest (solvent) molecules, molecular components of the material, and the bonds connecting them. We also give a detailed overview on the optimal settings for calculating AIMD-based vibrational spectra ofContinue reading “Our study on vibrational spectroscopy calculations for layered framework materials is now out in Journal of Chemical Theory and Computation!”