FEFF5: An ab initio multiple scattering XAFS code

Technical Report · Thu Dec 31 00:00:00 EST 1992

DOI:https://doi.org/10.2172/10142418· OSTI ID:10142418

Rehr, J J; Zabinsky, S I

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
• Resource Relation: Other Information: PBD: [1992]
• Country of Publication: United States
• Language: English

Related Subjects

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