FEFF5: An ab initio multiple scattering XAFS code. [In FORTRAN 77]

Technical Report · Wed Jan 01 04:00:00 EST 1992

DOI:https://doi.org/10.2172/6562083· OSTI ID:6562083

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: DOE; USDOE, Washington, DC (United States)
• DOE Contract Number: FG06-90ER45415
• OSTI ID: 6562083
• Report Number(s): DOE/ER/45415-7; ON: DE93011000
• Country of Publication: United States
• Language: English

Related Subjects

664200* -- Spectra of Atoms & Molecules & their Interactions with Photons-- (1992-)
665100 -- Nuclear Techniques in Condensed Matter Physics -- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ABSORPTION SPECTRA
COMPUTER CODES
COMPUTERIZED SIMULATION
F CODES
MOLECULES
MUFFIN-TIN POTENTIAL
MULTIPLE SCATTERING
POTENTIALS
SCATTERING
SIMULATION
SOLIDS
SPECTRA
X-RAY SPECTRA