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Updated: Feb 13, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Finite lifetime broadening of calculated X-ray absorption spectra: possible artefacts close to the edge
Ondřej Šipr1, Jiří Vackář2, Ján Minár3
1Institute of Physics, Czech Academy of Sciences, Cukrovarnická 10, CZ-162 53 Prague, Czech Republic.
Abstract:
X-ray absorption spectra calculated within an effective one-electron approach have to be broadened to account for the finite lifetime of the core hole. For methods based on Green's function this can be achieved either by adding a small imaginary part to the energy or by convoluting the spectra on the real axis with a Lorentzian. By analyzing the Fe K- and L2,3-edge spectra it is demonstrated that these procedures lead to identical results only for energies higher than a few core-level widths above the absorption edge. For energies close to the edge, spurious spectral features may appear if too much weight is put on broadening via the imaginary energy component. Special care should be taken for dichroic spectra at edges which comprise several exchange-split core levels, such as the L3-edge of 3d transition metals.
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