Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra

We present a combined equation of motion coupled-cluster cumulant Green’s function approach for calculating and understanding intrinsic inelastic losses in core level x-ray absorption spectra (XAS) and x-ray photoemission spectra. The method is based on a factorization of the transition amplitude in...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of Chemical Physics 2020-05, Vol.152 (17), p.174113
Hauptverfasser: Rehr, J. J., Vila, F. D., Kas, J. J., Hirshberg, N. Y., Kowalski, K., Peng, B.
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:We present a combined equation of motion coupled-cluster cumulant Green’s function approach for calculating and understanding intrinsic inelastic losses in core level x-ray absorption spectra (XAS) and x-ray photoemission spectra. The method is based on a factorization of the transition amplitude in the time domain, which leads to a convolution of an effective one-body absorption spectrum and the core-hole spectral function. The spectral function characterizes intrinsic losses in terms of shake-up excitations and satellites using a cumulant representation of the core-hole Green’s function that simplifies the interpretation. The one-body spectrum also includes orthogonality corrections that enhance the XAS at the edge.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0004865