Anisotropic and anharmonic effects through the t-matrix for Low-Energy Electron Diffraction (TMAT V1.1)
收藏Mendeley Data2023-02-23 更新2024-06-26 收录
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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)
创建时间：
2020-01-03
