International Tables for Crystallography

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Green's functions applied to the theory of spectroscopy
J. J. Kas, J. J. Rehr and F. D. Vila. International Tables for Crystallography (2022). Vol. I [ doi:10.1107/S1574870720007521 ]

Abstract

Green's functions are a powerful analytical and computational tool for ab initio calculations of X-ray spectra. For example, Green's functions provide an efficient means for calculations over broad energy ranges since many-body effects can be incorporated naturally in terms of the electron self-energy. Here, their role in the theory of X-ray absorption and related spectroscopies is discussed, with particular focus on many-body effects such as quasi-particle energy shifts and lifetimes, core-hole interactions and electron–phonon interactions. In addition, the cumulant expansion for the Green's function is reviewed and compared with the usual GW Dyson equation approach for including multi-electron excitations that produce satellite features in X-ray spectra.


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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.