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The Abinit project: Impact, environment and recent developments

Authors: X. Gonze, B. Amadon, G. Antonius, F. Arnardi, L. Baguet, J.-M. Beuken, J. Bieder, F. Bottin, J. Bouchet, E. Bousquet, N. Brouwer, F. Bruneval, G. Brunin, T. Cavignac, J.-B. Charrau, W. Chen, M. Côté, S. Cottenier, J. Denier, G. Geneste, Ph. Ghosez, M. Giantomassi, Y. Gillet, O. Gingras, D.R. Hamann, G. Hautier, X. He, N. Helbig, N. Holzwarth, Y. Jia, F. Jollet, W. Lafargue-Dit-Hauret, K. Lejaeghere, M.A.L. Marques, A. Martin, C. Martins, H.P.C. Miranda, F. Naccarato, K. Persson, G. Petretto, V. Planes, Y. Pouillon, S. Prokhorenko, F. Ricci, G.-M. Rignanese, A.H. Romero, M.M. Schmitt, M. Torrent, M.J. van Setten, B. Van Troeye, M.J. Verstraete, G. Zérah, and J.W. Zwanziger

Ref.: Comput. Phys. Commun. 248, 107042 (2020)

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.

Citations: 120 (Google scholar)

DOI: 10.1016/j.cpc.2019.107042

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Bibtex:

@article{Gonze_2020,
	doi = {10.1016/j.cpc.2019.107042},
	url = {https://doi.org/10.1016%2Fj.cpc.2019.107042},
	year = 2020,
	month = {mar},
	publisher = {Elsevier {BV}},
	volume = {248},
	pages = {107042},
	author = {Xavier Gonze and Bernard Amadon and Gabriel Antonius and Fr{\'{e}}d{\'{e}}ric Arnardi and Lucas Baguet and Jean-Michel Beuken and Jordan Bieder and Fran{\c{c}}ois Bottin and Johann Bouchet and Eric Bousquet and Nils Brouwer and Fabien Bruneval and Guillaume Brunin and Th{\'{e}}o Cavignac and Jean-Baptiste Charraud and Wei Chen and Michel C{\^{o}}t{\'{e}} and Stefaan Cottenier and Jules Denier and Gr{\'{e}}gory Geneste and Philippe Ghosez and Matteo Giantomassi and Yannick Gillet and Olivier Gingras and Donald R. Hamann and Geoffroy Hautier and Xu He and Nicole Helbig and Natalie Holzwarth and Yongchao Jia and Fran{\c{c}}ois Jollet and William Lafargue-Dit-Hauret and Kurt Lejaeghere and Miguel A.L. Marques and Alexandre Martin and Cyril Martins and Henrique P.C. Miranda and Francesco Naccarato and Kristin Persson and Guido Petretto and Valentin Planes and Yann Pouillon and Sergei Prokhorenko and Fabio Ricci and Gian-Marco Rignanese and Aldo H. Romero and Michael Marcus Schmitt and Marc Torrent and Michiel J. van Setten and Benoit Van Troeye and Matthieu J. Verstraete and Gilles Z{\'{e}}rah and Josef W. Zwanziger},
	title = {The Abinitproject: Impact, environment and recent developments},
	journal = {Computer Physics Communications}
}