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 spectra of molecules. In the paper, we provide a thorough discussion regarding the pitfalls of GW+C when applied to finite system in localized basis sets and meticulously derive sensible settings ensuring to obtain high-quality shake-up spectra from GW+C. By leveraging the N4-scaling of our previously developed efficient CD-WAC method, we demonstrate possible applications for core-level shake-up spectra of systems up to the size of pentacene.
For more information, read our paper!