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

X. Gonze; J. M. Beuken; R. Caracas; F. Detraux; M. Fuchs; G. M. Rignanese; L. Sindic; M. Verstraete; G. Zerah; F. Jollet; M. Torrent; A. Roy; M. Mikami; Ph Ghosez; J. Y. Raty; D. C. Allan

doi:10.1016/S0927-0256(02)00325-7

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

X. Gonze^*, J. M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph Ghosez, J. Y. Raty, D. C. Allan

^*Corresponding author for this work

Theoretical Physics

Research output: Contribution to journal › Article › Academic › peer-review

Abstract

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.

Original language	English
Pages (from-to)	478-492
Number of pages	15
Journal	Computational Materials Science
Volume	25
Issue number	3
DOIs	https://doi.org/10.1016/S0927-0256(02)00325-7
Publication status	Published - Nov 2002

Funding

We would like to thank first the advisory committee of ABINIT, including, beyond some of the authors of this paper, N. Hill, K. Rabe, L. Reining, and D. Teter. We also thank other contributors to the ABINIT software project, ABINITv3.0 or later versions, or people who have given advice and warm support: A. Alouges, S. Bernard, J.-C. Charlier, T. Deutsch, S. Erwin, A. Filipetti, R. Godby, S. Goedecker, A. Horsfield, A. Khein, D.D. Klug, C. Lee, Z. Levine, B. Magne, H. Matthis, J.-P. Minet, V. Olevano, G. Onida, A. Quandt, Na Sai, M. Stengel, J. Sullivan, P. Tepesch, P. Thibaudeau, J. Tse, D. Vanderbilt, B. Van Renterghem, M. Veithen, A. Zaitsev. We (X.G., J.-Y.R., and G.-M.R.) thank the national fund for scientific research (Belgium) for financial support, as well as computational resources (FRFC project NB 2.4556.99). We also acknowledge financial support from the “Pole d’attraction interuniversitaire” (Phase 5––Federal government of Belgium), and the “Action de recherche concerte––interaction electron-vibration dans les nanostructures”.

Funders	Funder number
Fonds De La Recherche Scientifique - FNRS	NB 2.4556.99

Keywords

Density functional theory
Electronic structure
Software engineering

Access to Document

10.1016/S0927-0256(02)00325-7

Cite this

Gonze, X., Beuken, J. M., Caracas, R., Detraux, F., Fuchs, M., Rignanese, G. M., Sindic, L., Verstraete, M., Zerah, G., Jollet, F., Torrent, M., Roy, A., Mikami, M., Ghosez, P., Raty, J. Y., & Allan, D. C. (2002). First-principles computation of material properties: The ABINIT software project. Computational Materials Science, 25(3), 478-492. https://doi.org/10.1016/S0927-0256(02)00325-7

@article{e7aab3a1b60642e3a5ce9bb697c09f64,

title = "First-principles computation of material properties: The ABINIT software project",

abstract = "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.",

keywords = "Density functional theory, Electronic structure, Software engineering",

author = "X. Gonze and Beuken, {J. M.} and R. Caracas and F. Detraux and M. Fuchs and Rignanese, {G. M.} and L. Sindic and M. Verstraete and G. Zerah and F. Jollet and M. Torrent and A. Roy and M. Mikami and Ph Ghosez and Raty, {J. Y.} and Allan, {D. C.}",

year = "2002",

month = nov,

doi = "10.1016/S0927-0256(02)00325-7",

language = "English",

volume = "25",

pages = "478--492",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier BV",

number = "3",

}

Gonze, X, Beuken, JM, Caracas, R, Detraux, F, Fuchs, M, Rignanese, GM, Sindic, L, Verstraete, M, Zerah, G, Jollet, F, Torrent, M, Roy, A, Mikami, M, Ghosez, P, Raty, JY & Allan, DC 2002, 'First-principles computation of material properties: The ABINIT software project', Computational Materials Science, vol. 25, no. 3, pp. 478-492. https://doi.org/10.1016/S0927-0256(02)00325-7

TY - JOUR

T1 - First-principles computation of material properties

T2 - The ABINIT software project

AU - Gonze, X.

AU - Beuken, J. M.

AU - Caracas, R.

AU - Detraux, F.

AU - Fuchs, M.

AU - Rignanese, G. M.

AU - Sindic, L.

AU - Verstraete, M.

AU - Zerah, G.

AU - Jollet, F.

AU - Torrent, M.

AU - Roy, A.

AU - Mikami, M.

AU - Ghosez, Ph

AU - Raty, J. Y.

AU - Allan, D. C.

PY - 2002/11

Y1 - 2002/11

N2 - 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.

AB - 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.

KW - Density functional theory

KW - Electronic structure

KW - Software engineering

UR - http://www.scopus.com/inward/record.url?scp=0036827661&partnerID=8YFLogxK

U2 - 10.1016/S0927-0256(02)00325-7

DO - 10.1016/S0927-0256(02)00325-7

M3 - Article

AN - SCOPUS:0036827661

SN - 0927-0256

VL - 25

SP - 478

EP - 492

JO - Computational Materials Science

JF - Computational Materials Science

IS - 3

ER -

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

Abstract

Funding

Keywords

Access to Document

Other files and links

Fingerprint

Cite this