Core and valence photoemission spectra of atoms and molecules from a multichannel Dyson equation

Le résumé fourni par la source

We recently presented multichannel Dyson equations for the \textit{ab initio} simulation of various spectroscopies. In particular, we introduced a multichannel Dyson equation for the description of photoemission spectra. In this work, we apply our approach to the simulation of photoemission spectra of atoms and molecules. We introduce a numerically efficient approach to calculate their spectral functions. We compare the spectra obtained within the multichannel Dyson equation to those obtained with full configuration interaction and the $GW$ method. We are thus able to show that the satellite features due to shake-up processes are significantly better described by the multichannel Dyson equation than by $GW$. Finally, we also discuss the slow convergence of the satellite energies with the size of the basis set and we propose a simple extrapolation method to reach the complete basis-set limit.

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.