Fundamental aspects related to the calculation of phase shifts and XAFS signals in the PHAGEN and GNXAS programs in the GNXAS package are reviewed. The strategies behind multiple-scattering series and decomposition into irreducible n-body signals are illustrated. The main strengths of the codes and the input/output data flow facilitated by the CRYMOL and GNPEAK programs are described.
GNXAS. I. Phase shifts and signal calculations
Filipponi, Adriano
;
2020-01-01
Abstract
Fundamental aspects related to the calculation of phase shifts and XAFS signals in the PHAGEN and GNXAS programs in the GNXAS package are reviewed. The strategies behind multiple-scattering series and decomposition into irreducible n-body signals are illustrated. The main strengths of the codes and the input/output data flow facilitated by the CRYMOL and GNPEAK programs are described.File in questo prodotto:
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