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...
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Veröffentlicht in: | The Journal of Chemical Physics 2020-05, Vol.152 (17), p.174113 |
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Hauptverfasser: | , , , , , |
Format: | Artikel |
Sprache: | eng |
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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. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/5.0004865 |