FEFF5: An ab initio multiple scattering XAFS code. [In FORTRAN 77]
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; 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
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Related Subjects
74 ATOMIC AND MOLECULAR PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
F CODES
MOLECULES
X-RAY SPECTRA
SOLIDS
ABSORPTION SPECTRA
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664200* - Spectra of Atoms & Molecules & their Interactions with Photons- (1992-)
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75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
F CODES
MOLECULES
X-RAY SPECTRA
SOLIDS
ABSORPTION SPECTRA
COMPUTERIZED SIMULATION
MUFFIN-TIN POTENTIAL
MULTIPLE SCATTERING
COMPUTER CODES
POTENTIALS
SCATTERING
SIMULATION
SPECTRA
664200* - Spectra of Atoms & Molecules & their Interactions with Photons- (1992-)
665100 - Nuclear Techniques in Condensed Matter Physics - (1992-)