Reference : First-principles computation of material properties: the ABINIT software project
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Engineering, computing & technology : Materials science & engineering
http://hdl.handle.net/2268/25711
First-principles computation of material properties: the ABINIT software project
English
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 mailto [Université de Liège - ULg > Département de physique > Physique des matériaux et nanostructures]
Zerah, G. [> > > >]
Jollet, F. [> > > >]
Torrent, M. [> > > >]
Roy, A. [> > > >]
Mikami, M. [> > > >]
Ghosez, Philippe mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Raty, Jean-Yves mailto [Université de Liège - ULg > Département de physique > Physique de la matière condensée >]
Allan, D. C. [> > > >]
2002
Computational Materials Science
Elsevier Science
25
3
478-492
Yes (verified by ORBi)
International
0927-0256
Amsterdam
The Netherlands
[en] 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
[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.
Researchers ; Professionals ; Students
http://hdl.handle.net/2268/25711
also: http://hdl.handle.net/2268/108776 ; http://hdl.handle.net/2268/31089
10.1016/S0927-0256(02)00325-7

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