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Quantum mechanical cluster calculations of ionic materials: the ab initio perturbed ion (version 7) program

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posted on 06.12.2019 by Víctor Luaña, Angel Martín Pendás, JoséManuel Recio, Evelio Francisco, Margarita Bermejo
Abstract We describe the computational implementation of the ab initio perturbed ion method, a self-consistent calculation of the electronic structure and energy of a system under the assumption that the total wave function can be written as an antisymmetric product of local ionic (or atomic) wave functions. Large bases of Slater-type orbitals are supported on every center. Very large, realistic, models of ionic materials can be efficiently solved. The program is provided with an easy-to-use and easy-... Title of program: pi7 Catalogue Id: ACNZ_v1_0 Nature of problem ab initio determination of the electronic structure and properties of ionic materials, including pure and defective crystals and isolated finite clusters. Versions of this program held in the CPC repository in Mendeley Data ACNZ_v1_0; pi7; 10.1016/0010-4655(93)90041-A This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)