Programs in Physics & Physical Chemistry
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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.|
Nature of problem:
Ab initio determination of the electronic structure and properties of ionic materials, including pure and defective crystals and isolated finite clusters.
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.
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.
13.7 s (Convex C-220) and 6.5 s (i586/166) for the ZnS crystal at the experimental geometry.
|||V. Luana and L. Pueyo, Phys. Rev. B 41 (1990) 3800.|
|||V. Luana and M. Florez, J. Chem. Phys. 97 (1992) 6544.|
|||V. Luana, A. Martin Pendas, J.M. Recio, E. Francisco and M. Bermejo, Comput. Phys. Commun. 77(1993)107.|
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