First-principles computation of material properties: the ABINIT software project

ABINITv3.0; band structure; density functional theory; electronic structure; FORTRAN90 source files; object-oriented methods; parallel object code; physics computing; plane-wave pseudopotential code; pseudopotential methods; sequential object code; software engineering; Theoretical or Mathematical/ ab initio calculations

Abstract :

[en] The density functional theory (DFT) computation of electronic structure, total energy and other properties of materials, is a field in constant progress. In order to stay at the forefront of knowledge, a DFT software project can benefit enormously from widespread collaboration, if handled properly. Also, modern software engineering concepts can considerably ease its development. The ABINIT project relies upon these ideas: freedom of sources, reliability, portability, and self-documentation are emphasised, in the development of a sophisticated plane-wave pseudopotential code. We describe ABINITv3.0, distributed under the GNU General Public License. The list of ABINITv3.0 capabilities is presented, as well as the different software techniques that have been used until now: PERL scripts and CPP directives treat a unique set of FORTRAN90 source files to generate sequential (or parallel) object code for many different platforms; more than 200 automated tests secure existing capabilities; strict coding rules are followed; the documentation is extensive, including online help files, tutorials, and HTML-formatted sources. (C) 2002 Elsevier Science B.V. All rights reserved.

Disciplines :

Materials science & engineering
Physics

Author, co-author :

Gonze, X.; Université Catholique de Louvain - UCL > Unit e PCPM

Beuken, J. M.

Caracas, R.

Detraux, F.

Fuchs, M.

Rignanese, G. M.

Sindic, L.

Verstraete, Matthieu ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures

Zerah, G.

Jollet, F.

More authors (6 more)

Language :

English

Title :

First-principles computation of material properties: the ABINIT software project

Publication date :

2002

Journal title :

Computational Materials Science

ISSN :

0927-0256

Publisher :

Elsevier Science, Amsterdam, Netherlands

Volume :

Issue :

Pages :

478-492

Peer reviewed :

Peer Reviewed verified by ORBi

Available on ORBi :

since 15 October 2009

Statistics

Number of views

336 (18 by ULiège)

Number of downloads

4 (2 by ULiège)

More statistics

Scopus citations^®

2844

Scopus citations^®
without self-citations

2620

OpenCitations

2565

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