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FEFF5: An ab initio multiple scattering XAFS code

Technical Report ·
DOI:https://doi.org/10.2172/10142418· OSTI ID:10142418
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FEFF5 is an efficient automated code which calculates multiple scattering (MS) curved wave XAFS spectra for molecules and solids. The theoretical ingredients and approximations contained in the code are revised, with the aim of describing the how XAFS spectra are efficiently simulated. The FEFF5 code consists of 4 independent modules: a scattering potential and phase shift module, a path finder module, a scattering amplitude module and an XAFS module. Multiple scattering Debye-Waller factors are built in using a correlated Debye model.
Research Organization:
Washington Univ., Seattle, WA (United States). Dept. of Physics
Sponsoring Organization:
USDOE, Washington, DC (United States)
DOE Contract Number:
FG06-90ER45415
OSTI ID:
10142418
Report Number(s):
DOE/ER/45415--7; ON: DE93011000
Country of Publication:
United States
Language:
English

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Related Subjects

664200
665100
74 ATOMIC AND MOLECULAR PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ABSORPTION SPECTRA
COMPUTERIZED SIMULATION
F CODES
MOLECULES
MUFFIN-TIN POTENTIAL
MULTIPLE SCATTERING
NUCLEAR TECHNIQUES IN CONDENSED MATTER PHYSICS
SOLIDS
SPECTRA OF ATOMS AND MOLECULES AND THEIR INTERACTIONS WITH PHOTONS
X-RAY SPECTRA