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Manuscript Title: Tensor LEED I: a technique for high speed surface structure determination by low energy electron diffraction. TLEED1.
Authors: P.J. Rous, J.B. Pendry
Program title: TLEED1
Catalogue identifier: ABHN_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 54(1989)137
Programming language: Fortran.
Computer: CRAY-1S.
Operating system: COS 1.12.
RAM: 23K words
Word size: 64
Peripherals: disc.
Keywords: Low energy electron, Diffraction (leed), Tensor leed (tleed), Surface structure, Surface, Solid state physics, Surface crystallography, Multiple scattering, Electron spectroscopy, Reconstructed surfaces.
Classification: 7.2.

Nature of problem:
Rapid calculation of LEED I/V spectra from complex and reconstructed surfaces.

Solution method:
Implementation of the Tensor LEED technique. A complex trial surface is considered as a distortion of a simpler reference structure. A first order perturbation theory is used to determine the change in scattering amplitude of each LEED beam reflected from the reference surface induced by the atomic displacements required to generate a given trial structure. This leads to a highly efficient method of evaluating I/V spectra from a series of trial structures analogous to X-Ray diffraction.

Restrictions:
At present, TLEED1 requires that there is only one atom in the reference surface unit cell.