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Manuscript Title: SCT89: a computer code for atomic and molecular scattering from clean and adsorbate covered surfaces.
Authors: D.E. Sanders, M.S. Stave, L.S. Perkins, A.E. DePristo
Program title: SCT89
Catalogue identifier: ACHV_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 70(1992)579
Programming language: Fortran.
Computer: SILICON GRAPHICS 4D/380S.
Operating system: SYSV UNIX, ULTRIX, VAX/VMS.
Word size: 64
Keywords: Solid state physics, Collision cascade, Molecular dynamics, Condensed-matter Simulation.
Classification: 7.10.

Revision history:
Type Tit le Reference
correction 000A CORRECTION 19/07/93 See below

Nature of problem:
Dynamics of atoms and molecules interacting with clean and adsorbate covered metal surfaces.

Solution method:
Surface processes are simulated by propagating classical equations of motion for interacting gas, adsorbate, and substrate atoms. A realistic potential energy surface based on a corrected effective medium (CEM) theory allows consistent treatment of up to four chemically distinct types of atoms. This comlpex potential is efficiently evaluated using neighbor lists and cubic-polynomial interpolation. Stochastic boundary conditions are used to mimic energy flow between active atoms and a constant temperature heat bath.

Restrictions:
Gas molecules are restricted as diatomic with user-supplied parameters to a modified four-body LEPS potential. The present release contains CEM parameters only for the metals Al, Ni, Cu, Rh, Pd, Ag, Pt and Au.

Running time:
The CEM force routines are rated at ca.3 and 60 MFLOPS for single processor execution on Silicon Graphics 4D/380S and Cray Y-MP, respectively. On the Silicon Graphics 4D/380S 867 seconds are required to propagate 442 Cu atoms through 1000 time steps.

CORRECTION SUMMARY
Manuscript Title: Unpublished correction to SCT89: a computer code for atomic and molecular scattering from clean and adsorbate covered surfaces.
Authors: D.E. Sanders, M.S. Stave, L.S. Perkins, A.E. DePristo
Program title: 000A CORRECTION 19/07/93
Catalogue identifier: ACHV_v1_0
Distribution format: gz
Classification: 7.10.