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Anisotropic and anharmonic effects through the t-matrix for Low-Energy Electron Diffraction (TMAT V1.1)

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posted on 06.12.2019 by P.L. de Andres, D.A. King
Abstract We describe how to compute non-diagonal t-matrices related to atoms vibrating in anisotropic and/or anharmonic potentials. The formalism has been implemented in a set of FORTRAN routines that can be easily interfaced with existing Low-Energy Electron Diffraction codes, providing a simple and economical way to describe anisotropy and anharmonicity in multiple-scattering calculations. The method is based on an expansion of the atomic probability distribution function. Two different methods are ... Title of program: TMAT Catalogue Id: ADOT_v1_0 Nature of problem We describe the FORTRAN-90 program TMAT v1.1 for the computation of non-diagonal t-matrices representing anisotropic and/or anharmonic atomic vibrations. TMAT can be integrated easily in any standard Low-Energy Electron Diffraction program. Versions of this program held in the CPC repository in Mendeley Data ADOT_v1_0; TMAT; 10.1016/S0010-4655(01)00239-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)