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. Our method, implemented in the all-electron code FHI-aims with O(N4) scaling, accurately predicts dominant satellite features with remarkable agreement to experimental data for molecular systems with up to 40 atoms and comprises the largest calculations of their kind to date.
For more information, check out our paper on arXiv.