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Manuscript Title: Quantum mechanical cluster calculations of ionic materials: revision 10 of the ab initio perturbed ion program.
Authors: M.A. Blanco, A.M. Pendas, V. Luana
Program title: pi7r10
Catalogue identifier: ACNZ_v2_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 103(1997)287
Programming language: Fortran.
Computer: Convex C-220.
Operating system: UNIX.
RAM: 7.7M words
Word size: 32
Keywords: Solid state physics, Liquid, Quantum mechanical, Calculation of local Group systems, Electronic structure of, Ionic materials.
Classification: 7.3.

Nature of problem:
Ab initio determination of the electronic structure and properties of ionic materials, including pure and defective crystals and isolated finite clusters.

Solution method:
The electronic structure and energy of a system formed by well-separated, single center electronic groups is self-consistently solved according to the principles of the theory of electronic separability for weakly overlapping groups.

Restrictions:
Electrons are orbitally localized within their nominal groups. This hypothesis is better fulfilled for ionic and rare gas materials. Local ionic densities are assumed to maintain a spherical symmetry.

Running time:
13.7 s (Convex C-220) and 6.5 s (i586/166) for the ZnS crystal at the experimental geometry.

References:
[1] V. Luana and L. Pueyo, Phys. Rev. B 41 (1990) 3800.
[2] V. Luana and M. Florez, J. Chem. Phys. 97 (1992) 6544.
[3] V. Luana, A. Martin Pendas, J.M. Recio, E. Francisco and M. Bermejo, Comput. Phys. Commun. 77(1993)107.