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

Journal Article · · The Journal of Chemical Physics
DOI:https://doi.org/10.1063/5.0004865· OSTI ID:1638039
 [1];  [1];  [1];  [1];  [2];  [2]
  1. University of Washington
  2. BATTELLE (PACIFIC NW LAB)
+ Show Author Affiliations

We present an equation of motion coupled cluster approach for calculating and understanding intrinsic inelastic losses in core level x-ray absorption spectra (XAS). 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 spectrum and the core-hole spectral function. The spectral function characterizes these losses in terms of shake-up excitations and satellites, and is calculated using a cumulant representation of the core-hole Green’s function that includes non-linear corrections. The one-body spectrum also includes orthogonality corrections that enhance the XAS at the edge.

Research Organization:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC05-76RL01830
OSTI ID:
1638039
Report Number(s):
PNNL-SA-151280
Journal Information:
The Journal of Chemical Physics, Vol. 152, Issue 17
Country of Publication:
United States
Language:
English

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