International Tables for Crystallography

FPMS: full potential multiple scattering
Keisuke Hatada, Junqing Xu, Kuniko Hayakawa and Calogero Renzo Natoli. International Tables for Crystallography (2020). Vol. I [ doi:10.1107/S1574870720003298 ]


A full potential multiple-scattering (FPMS) code based on a real-space FPMS theory that is free from the drawbacks that have previously been believed to be necessary (in particular the need to expand cell-shape functions in spherical harmonics and the use of rectangular matrices) has been implemented under conditions for space partitioning that are less restrictive than those previously applied and are valid for both continuum and bound states. This approach eliminates the drawbacks of multiple-scattering theory in the muffin-tin approximation (MTA), while preserving its ease and simplicity of application. Tests of the program show that it is able to reproduce known solutions of the Schrödinger equation with very good accuracy. Applications to the spectroscopy of low-dimensional systems, such as 1D chain-like systems, 2D layered systems and 3D diamond structure systems, where the MTA is known to give very poor results, show a decisive improvement towards agreement with experiment. The default mode of the code uses superimposed atomic charge densities and works satisfactorily in most applications, but with the help of the ES2MS interface, which is incorporated into the program, self-consistent charge densities derived from the VASP program can also be used. The program has also been incorporated into the photoelectron diffraction code MsSpec and parallelized for energy points.

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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.