Core and valence photoemission spectra of atoms and molecules from a multichannel Dyson equation
Abstract
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.
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BibTeX
@misc{paggi2026core,
title = {{Core and valence photoemission spectra of atoms and molecules from a multichannel Dyson equation}},
author = {Stefano Paggi and J. Arjan Berger and Pina Romaniello},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2607.20070},
eprint = {2607.20070},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2607.20070},
}
RIS
TY - UNPB
TI - Core and valence photoemission spectra of atoms and molecules from a multichannel Dyson equation
AU - Stefano Paggi
AU - J. Arjan Berger
AU - Pina Romaniello
PY - 2026
DA - 2026/10/02
PB - arXiv
DO - 10.48550/arxiv.2607.20070
UR - https://arxiv.org/abs/2607.20070
AB - 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.
ER -