Computer Physics Communications, volume 248, pages 107042
The Abinit project: Impact, environment and recent developments
Amadon Bernard
,
Antonius Gabriel
,
Arnardi Frédéric
,
Baguet Lucas
,
Beuken Jean Michel
,
Bieder Jordan
,
Bottin François
,
Bouchet Johann
,
Bousquet Eric
,
Brouwer N
,
Bruneval Fabien
,
Brunin Guillaume
,
Cavignac Théo
,
Charraud Jean Baptiste
,
Chen Wei
,
Cottenier Stefaan
,
Denier Jules
,
Ghosez Philippe
,
Giantomassi Matteo
,
Gillet Y.
,
Gingras O.
,
Hamann Donald R
,
He Xu
,
Helbig Nicole
,
Holzwarth Natalie
,
Jia Yongchao
,
Jollet François
,
Palheiros Marques Miguel
,
Martin Alexandre
,
Martins Cyril
,
Miranda Henrique
,
Naccarato Francesco
,
Petretto G.
,
Planes Valentin
,
Pouillon Y
,
Prokhorenko Sergei
,
Ricci Fabio
,
Schmitt M.
,
Torrent Marc
,
van Setten Michiel
,
Van Troeye Benoit
,
Verstraete Matthieu J
,
Zerah Gilles
,
Zwanziger Josef W.
Publication type: Journal Article
Publication date: 2020-03-01
Journal:
Computer Physics Communications
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 6.3
ISSN: 00104655
General Physics and Astronomy
Hardware and Architecture
Abstract
Abstract Abinit is a material- and nanostructure-oriented package that implements density-functional theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles, numerous properties including total energy, electronic structure, vibrational and thermodynamic properties, different dielectric and non-linear optical properties, and related spectra. In the special issue to celebrate the 40th anniversary of CPC, published in 2009, a detailed account of Abinit was included [Gonze et al. (2009)], and has been amply cited. The present article comes as a follow-up to this 2009 publication. It includes an analysis of the impact that Abinit has had, through for example the bibliometric indicators of the 2009 publication. Links with several other computational materials science projects are described. This article also covers the new capabilities of Abinit that have been implemented during the last three years, complementing a recent update of the 2009 article published in 2016. Physical and technical developments inside the abinit application are covered, as well as developments provided with the Abinit package, such as the multibinit and a-tdep projects, and related Abinit organization developments such as AbiPy . The new developments are described with relevant references, input variables, tests, and tutorials. Program summary Program Title: Abinit Program Files doi: http://dx.doi.org/10.17632/csvdrr4d68.1 Licensing provisions: GPLv3 Programming language: Fortran2003, Python Journal reference of previous version: X .Gonze et al, Comput. Phys. Commun. 205 (2016) 106–131 Does the new version supersede the previous version?: Yes. The present 8.10.3 version is now the up-to-date stable version of abinit , and supercedes the 7.10.5 version. Reasons for the new version: New developments Summary of revisions: • Many new capabilities of the main abinit application, related to density-functional theory, density-functional perturbation theory, GW, the Bethe-Salpeter equation, dynamical mean-field theory, etc. • New applications in the package: multibinit (second-principles calculations)and tdep (temperature-dependent properties) Nature of problem: Computing accurately material and nanostructure properties: electronic structure, bond lengths, bond angles, primitive cell, cohesive energy, dielectric properties, vibrational properties, elastic properties, optical properties, magnetic properties, non-linear couplings, electronic and vibrational lifetimes, etc. For large-scale systems, second-principles calculations, building upon the first-principles results, are also possible. Solution method: Software application based on density-functional theory and many-body perturbation theory, pseudopotentials, with plane waves or wavelets as basis functions. Different real-time algorithms are implemented for second-principles calculations.
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3 publications, 0.83%
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3 publications, 0.83%
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3 publications, 0.83%
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npj Computational Materials
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3 publications, 0.83%
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3 publications, 0.83%
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Journal of Physical Chemistry C
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Journal of Physical Chemistry C
2 publications, 0.55%
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Journal of Physical Chemistry Letters
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2 publications, 0.55%
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Applied Physics Letters
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Applied Physics Letters
2 publications, 0.55%
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Journal of the Physical Society of Japan
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Journal of the Physical Society of Japan
2 publications, 0.55%
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Dalton Transactions
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Dalton Transactions
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American Physical Society (APS)
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American Physical Society (APS)
113 publications, 31.13%
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Elsevier
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Elsevier
54 publications, 14.88%
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American Chemical Society (ACS)
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American Chemical Society (ACS)
38 publications, 10.47%
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American Institute of Physics (AIP)
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American Institute of Physics (AIP)
28 publications, 7.71%
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IOP Publishing
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IOP Publishing
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Springer Nature
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Springer Nature
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
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Wiley
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Wiley
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Multidisciplinary Digital Publishing Institute (MDPI)
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Multidisciplinary Digital Publishing Institute (MDPI)
17 publications, 4.68%
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Taylor & Francis
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Taylor & Francis
5 publications, 1.38%
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International Union of Crystallography (IUCr)
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International Union of Crystallography (IUCr)
2 publications, 0.55%
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Physical Society of Japan
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Physical Society of Japan
2 publications, 0.55%
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Frontiers Media S.A.
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Frontiers Media S.A.
2 publications, 0.55%
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Stichting SciPost
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Stichting SciPost, 2, 0.55%
Stichting SciPost
2 publications, 0.55%
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American Association for the Advancement of Science (AAAS)
2 publications, 0.55%
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Canadian Science Publishing
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Canadian Science Publishing
1 publication, 0.28%
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World Scientific
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1 publication, 0.28%
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Beilstein-Institut
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1 publication, 0.28%
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University of Novi Sad
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University of Novi Sad, 1, 0.28%
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1 publication, 0.28%
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Pleiades Publishing
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Pleiades Publishing
1 publication, 0.28%
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IEEE
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IEEE
1 publication, 0.28%
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Walter de Gruyter
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1 publication, 0.28%
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Ivan Franko National University of Lviv
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Ivan Franko National University of Lviv, 1, 0.28%
Ivan Franko National University of Lviv
1 publication, 0.28%
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The Open Journal
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The Open Journal, 1, 0.28%
The Open Journal
1 publication, 0.28%
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Proceedings of the National Academy of Sciences (PNAS)
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Proceedings of the National Academy of Sciences (PNAS)
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Annual Reviews
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Annual Reviews
1 publication, 0.28%
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Public Library of Science (PLoS)
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Gonze X. et al. The Abinit project: Impact, environment and recent developments // Computer Physics Communications. 2020. Vol. 248. p. 107042.
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Gonze X. et al. The Abinit project: Impact, environment and recent developments // Computer Physics Communications. 2020. Vol. 248. p. 107042.
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TY - JOUR
DO - 10.1016/j.cpc.2019.107042
UR - https://doi.org/10.1016%2Fj.cpc.2019.107042
TI - The Abinit project: Impact, environment and recent developments
T2 - Computer Physics Communications
AU - Gonze, Xavier
AU - Amadon, Bernard
AU - Antonius, Gabriel
AU - Arnardi, Frédéric
AU - Baguet, Lucas
AU - Beuken, Jean Michel
AU - Bieder, Jordan
AU - Bottin, François
AU - Bouchet, Johann
AU - Bousquet, Eric
AU - Brouwer, N
AU - Bruneval, Fabien
AU - Brunin, Guillaume
AU - Cavignac, Théo
AU - Charraud, Jean Baptiste
AU - Chen, Wei
AU - Côté, Michel
AU - Cottenier, Stefaan
AU - Denier, Jules
AU - Geneste, Grégory
AU - Ghosez, Philippe
AU - Giantomassi, Matteo
AU - Gillet, Y.
AU - Gingras, O.
AU - Hamann, Donald R
AU - Hautier, Geoffroy
AU - He, Xu
AU - Helbig, Nicole
AU - Holzwarth, Natalie
AU - Jia, Yongchao
AU - Jollet, François
AU - Lafargue-Dit-Hauret, William
AU - Lejaeghere, Kurt
AU - Palheiros Marques, Miguel
AU - Martin, Alexandre
AU - Martins, Cyril
AU - Miranda, Henrique
AU - Naccarato, Francesco
AU - Persson, Kristin
AU - Petretto, G.
AU - Planes, Valentin
AU - Pouillon, Y
AU - Prokhorenko, Sergei
AU - Ricci, Fabio
AU - Rignanese, Gian-Marco
AU - Romero, Aldo H.
AU - Schmitt, M.
AU - Torrent, Marc
AU - van Setten, Michiel
AU - Van Troeye, Benoit
AU - Verstraete, Matthieu J
AU - Zerah, Gilles
AU - Zwanziger, Josef W.
PY - 2020
DA - 2020/03/01 00:00:00
PB - Elsevier
SP - 107042
VL - 248
SN - 0010-4655
ER -
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@article{2020_Gonze,
author = {Xavier Gonze and Bernard Amadon and Gabriel Antonius and Frédéric Arnardi and Lucas Baguet and Jean Michel Beuken and Jordan Bieder and François Bottin and Johann Bouchet and Eric Bousquet and N Brouwer and Fabien Bruneval and Guillaume Brunin and Théo Cavignac and Jean Baptiste Charraud and Wei Chen and Michel Côté and Stefaan Cottenier and Jules Denier and Grégory Geneste and Philippe Ghosez and Matteo Giantomassi and Y. Gillet and O. Gingras and Donald R Hamann and Geoffroy Hautier and Xu He and Nicole Helbig and Natalie Holzwarth and Yongchao Jia and François Jollet and William Lafargue-Dit-Hauret and Kurt Lejaeghere and Miguel Palheiros Marques and Alexandre Martin and Cyril Martins and Henrique Miranda and Francesco Naccarato and Kristin Persson and G. Petretto and Valentin Planes and Y Pouillon and Sergei Prokhorenko and Fabio Ricci and Gian-Marco Rignanese and Aldo H. Romero and M. Schmitt and Marc Torrent and Michiel van Setten and Benoit Van Troeye and Matthieu J Verstraete and Gilles Zerah and Josef W. Zwanziger},
title = {The Abinit project: Impact, environment and recent developments},
journal = {Computer Physics Communications},
year = {2020},
volume = {248},
publisher = {Elsevier},
month = {mar},
url = {https://doi.org/10.1016%2Fj.cpc.2019.107042},
pages = {107042},
doi = {10.1016/j.cpc.2019.107042}
}