Challenges in describing spectral signatures of multielectronic processes (and) involving the continuum

Description

State-of-the-art light sources, like X-ray free-electron lasers and last generation synchrotrons, are increasingly accessible to the scientific community, extending the palette of molecular processes that can be investigated. This has stimulated the concomitant development of theories and computational methods to simulate and elucidate the observed spectral signatures. Time-resolved x-ray absorption and photoemission spectra, autoionization processes like those at the foundation of normal and resonant Auger spectroscopy, double-core hole X-ray spectra are all prototypical examples of challenging cases for existing quantum chemical methods, since their spectral signatures mostly originate from multi-electronic excitations, often also involving the electronic continuum.
I will present an overview of our most recent work targeting such processes [1-4], highlighting challenges, failures and success cases.

REFERENCES

[1] B.N.C. Tenorio, P. Decleva and S. Coriani, J. Chem. Phys. 155, 131101, 2021
[2] B.N.C. Tenorio, T. Voss, S. I. Bokarev, P. Decleva and S. Coriani, doi: 10.26434/chemrxiv-2022-cz4fr
[3] T. Moitra, A.C. Paul, P. Decleva, H. Koch and S. Coriani, Phys. Chem. Chem. Phys. 2022, doi: 10.1039/d1cp04695k
[4] V. Scutelic, S. Tsuru et al., Nat. Commun. (2021) 12, 5003

Period	7 Jul 2022
Event title	12th Triennial Congress of the World Association of Theoretical and Computational Chemists
Event type	Conference
Conference number	12
Location	Vancouver, Canada, British ColumbiaShow on map
Degree of Recognition	International