Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra.
J Chem Phys
; 152(17): 174113, 2020 May 07.
Article
em En
| MEDLINE
| ID: mdl-32384843
ABSTRACT
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.
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MEDLINE
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En
Ano de publicação:
2020
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Article