The MSCD package, which name stands for "Multiple Scattering Calculation of Diffraction", was developed by Yufeng Chen and Michel A Van Hove at Lawrence Berkeley National Laboratory, with several collabarators. This program simulates the elemental and state-specific core-level photoelectron diffraction pattern from a surface, based on multiple scattering theory and the Rehr-Albers separable representation of spherical-wave propagators, and by fitting to experiment obtains atomic structural information.
The program is designed to be very portable, with very simple changes from one computer platform to another. Both parallel and sequential versions are available.
Comprehensive test calculations agree well with more exact (but much slower) calculations performed by other programs. A new version is currently in preparation to take into account photon and electron-spin polarization effects such as circular dichroism.The latest version is: Version 1.37
|Return to Van Hove home page|