The Abinit project: impact, environment and recent developments

Xavier Gonze (1, 2, 3) , Bernard Amadon (4) , Gabriel Antonius (5) , Frédéric Arnardi (4) , Lucas Baguet (4, 6, 7) , Jean-Michel Beuken (1, 2) , Jordan Bieder (4) , François Bottin (1, 4) , Johann Bouchet (4) , Eric Bousquet (8) , Nils Brouwer (4) , Fabien Bruneval (9) , Guillaume Brunin (1) , Théo Cavignac (1) , Jean-Baptiste Charraud (4) , Wei Chen (1) , Michel Côté (10) , Stefaan Cottenier (11) , Jules Denier (4) , Grégory Geneste (4) , Philippe Ghosez (8) , Matteo Giantomassi (1) , Yannick Gillet (1) , Olivier Gingras (10) , Donald R Hamann (12) , Geoffroy Hautier (1) , Xu He (8) , Nicole Helbig (8) , Natalie Holzwarth (13) , Yongchao Jia (1) , François Jollet (4) , William Lafargue-Dit-Hauret (8) , Kurt Lejaeghere (11) , Miguel Al Marques (14) , Alexandre Martin (4) , Cyril Martins (4) , Henrique Pc Miranda (1) , Francesco Naccarato (1) , Kristin A Persson (15) , Guido Petretto (1) , Valentin Planes (4) , Yann Pouillon (16) , Sergei Prokhorenko (8) , Fabio Ricci (8) , Gian-Marco Rignanese (1) , Aldo H Romero (17) , Michael Marcus Schmitt (8) , Marc Torrent (4) , Michiel J Van Setten (1, 18) , Benoit Van Troeye (1) , Matthieu J Verstraete (8) , Gilles Zérah (4) , Josef W Zwanziger (19)

1 UCL - Université Catholique de Louvain = Catholic University of Louvain
2 ETSF - European Theoretical Spectroscopy Facility
3 Skoltech - Skolkovo Institute of Science and Technology [Moscow]
4 DAM/DIF - DAM Île-de-France
5 UQTR - Université du Québec à Trois-Rivières
6 IMPMC - Institut de minéralogie, de physique des matériaux et de cosmochimie
7 CB - CB - Centre Borelli - UMR 9010
8 Université de liège - CESAM RU [Liège, Belgium]
9 SRMP - Service de recherches de métallurgie physique
10 UdeM - Université de Montréal
11 UGENT - Universiteit Gent = Ghent University
12 Department of Physics and Astronomy [Piscataway]
13 Wake Forest University
14 MLU - Martin-Luther-Universität Halle Wittenberg
15 LBNL - Lawrence Berkeley National Laboratory [Berkeley]
16 Universidad de Cantabria [Santander]
17 West Virginia University [Morgantown]
18 IMEC - IMEC
19 Dalhousie University [Halifax]

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, Comput. Phys. Comm. 180, 2582 (2009)], and has been amply cited. The present article comes as a follow-up to this 2009 publication. It i ncludes 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.

Mots clés: first-principles calculation; electronic structure; density functional theory; Many-Body perturbation theory; Abinit

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Xavier Gonze, Bernard Amadon, Gabriel Antonius, Frédéric Arnardi, Lucas Baguet, et al.. The Abinit project: impact, environment and recent developments. Computer Physics Communications, 2020, 248, pp.107042. ⟨10.1016/j.cpc.2019.107042⟩. ⟨cea-02495973⟩