QUANTUM-MECHANICAL CLUSTER CALCULATIONS OF IONIC MATERIALS - REVISION-10 OF THE AB-INITIO PERTURBED ION PROGRAM

Authors
BLANCO MA PENDAS AM LUANA V
Citation
Ma. Blanco et al., QUANTUM-MECHANICAL CLUSTER CALCULATIONS OF IONIC MATERIALS - REVISION-10 OF THE AB-INITIO PERTURBED ION PROGRAM, Computer physics communications, 103(2-3), 1997, pp. 287-302
Citations number
26
Categorie Soggetti
Mathematical Method, Physical Science","Physycs, Mathematical","Computer Science Interdisciplinary Applications
Journal title
Computer physics communications → ACNP
ISSN journal
00104655
Volume
103
Issue
2-3
Year of publication
1997
Pages
287 - 302
Database
ISI
SICI code
0010-4655(1997)103:2-3<287:QCCOIM>2.0.ZU;2-3
Abstract
We present the 10th revision of the pi7 code, a program to calculate t he electronic structure of ionic materials by means of the ab initio P erturbed Ion (aiPI) method. The program has been extensively optimized and partially vectorized since the last published version, significan tly improving its performance. Two completely new modules have been in corporated into the main code. The first of them computes interionic p otentials directly from the aiPI solution, and the second one introduc es a semiclassical dipolar model contribution. The program has evolved into an easily portable code, while maintaining a friendly user inter face. (C) 1997 Elsevier Science B.V.