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.
|Titolo:||GNXAS. I. Phase shifts and signal calculations|
FILIPPONI, Adriano (Corresponding)
|Data di pubblicazione:||2020|
|Appare nelle tipologie:||2.1 Contributo in volume (Capitolo o Saggio)|