Category:Full multiple scattering
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FMS: Full multiple scattering
This module carries out a full multiple scattering XANES/ELNES calculation. In real space calculations this is done for a cluster centered on the absorbing atom. In k-space it is done for a matrix containing only the atoms of the unit cell. Thus all multiple-scattering paths within this system are summed to infinite order. This is useful for XANES and ELNES calculations, but usually cannot be used for EXAFS analysis. FMS loses accuracy beyond k = (lmax + 1)/rmt, which is typically about 4 Å^{−1} since the muffin-tin radius rmt is typically about 1 Å. In real-space calculations, the FMS cluster radius must be converged to ensure adequate accuracy. FMS is typically the most time-consuming part of the calculation and slows down significantly with cluster/unit cell size
Control Card Categories
- Structural Information Cards
- Spectrum Information Cards
- General Cards
- POT: Scattering potentials
- XSPH: Cross-section and phase shifts
- FMS: Full multiple scattering
- PATHS: Path enumeration
- GENFMT: XAFS parameters
- FF2CHI: XAFS spectrum
- SFCONV: Spectral Function Convolution
- EELS: EELS spectrum
Articles in category "Full multiple scattering"
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