Quantum mechanical cluster calculations of ionic materials: Revision 10 of theab initio Perturbed Ion program

Abstract We present the 10th revision of the pi7 code, a program to calculate the electronic structure of ionic materials by means of theab initio Perturbed Ion (aiPI) method. The program has been extensively optimized and partially vectorized since the last published version, significantly improving its performance. Two completely new modules have been incorporated into the main code. The first of them computes interionic potentials directly from theaiPI solution, and the second one introduces a ... Program title: pi7r10 Catalogue ID: ACNZ_v2_0 [ADFT] 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_v2_0; pi7r10; 10.1016/S0010-4655(97)00030-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

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CC BY 4.0