Marc Torrent, Nicholas A. Pike, Fabien Bruneval, Henrique Pereira Coutada Miranda, Alessandra Romero, Fabio Ricci, Matteo Giantomassi, Alexandre Martin, Xavier Gonze, Yannick Gillet, Massimiliano Stengel, Lucas Baguet, François Bottin, Francesco Naccarato, Benoit Van Troeye, Tonatiuh Rangel, Olivier Gingras, Guido Petretto, Eric Bousquet, Bernard Amadon, Damien Caliste, Cyrus E. Dreyer, D. R. Hamann, Thomas Applencourt, Guillaume Brunin, Jules Denier, Josef W. Zwanziger, Miquel Royo, Gabriel Antonius, Jordan Bieder, Matthieu J. Verstraete, Julia Wiktor, Valentin Planes, Douglas C. Allan, Gérald Jomard, F. Jollet, Sergei Prokhorenko, Gian-Marco Rignanese, Geoffroy Hautier, Michiel van Setten, Michel Côté, Philippe Ghosez, J. Bouchet, UCL - SST/IMCN/MODL - Modelling, West Virginia University [Morgantown], Université Catholique de Louvain = Catholic University of Louvain (UCL), European Theoretical Spectroscopy Facility (ETSF), Skolkovo Institute of Science and Technology [Moscow] (Skoltech), Service de recherches de métallurgie physique (SRMP), Département des Matériaux pour le Nucléaire (DMN), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Département d'Etudes des Combustibles (DEC), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Chalmers University of Technology [Gothenburg, Sweden], National Science Foundation (US), Department of Energy (US), Fonds de la Recherche Scientifique (Fédération Wallonie-Bruxelles), Université de Liège, Communauté Française de Belgique, Fonds de Recherche Nature et Technologies (Canada), Natural Sciences and Engineering Research Council of Canada, Agence Nationale de la Recherche (France), Ministerio de Economía, Industria y Competitividad (España), Generalitat de Catalunya, European Research Council, and European Commission
Paper published as part of the special topic on Electronic Structure Software, ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe–Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the “temperaturedependent effective potential” approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which ABINIT relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mössbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The ABINIT DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library LIBPAW. ABINIT has strong links with many other software projects that are briefly mentioned., This work (A.H.R.) was supported by the DMREF-NSF Grant No. 1434897, National Science Foundation OAC-1740111, and U.S. Department of Energy DE-SC0016176 and DE-SC0019491 projects. N.A.P. and M.J.V. gratefully acknowledge funding from the Belgian Fonds National de la Recherche Scientifique (FNRS) under Grant No. PDR T.1077.15-1/7. M.J.V. also acknowledges a sabbatical “OUT” grant at ICN2 Barcelona as well as ULiège and the Communauté Française de Belgique (Grant No. ARC AIMED G.A. 15/19-09). X.G. and M.J.V. acknowledge funding from the FNRS under Grant No. T.0103.19-ALPS. X.G. and G.-M. R. acknowledge support from the Communauté française de Belgique through the SURFASCOPE Project (No. ARC 19/24-057). X.G. acknowledges the hospitality of the CEA DAM-DIF during the year 2017. G.H. acknowledges support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division under Contract No. DE-AC02-05-CH11231 (Materials Project Program No. KC23MP). The Belgian authors acknowledge computational resources from supercomputing facilities of the University of Liège, the Consortium des Equipements de Calcul Intensif (Grant No. FRS-FNRS G.A. 2.5020.11), and Zenobe/CENAERO funded by the Walloon Region under Grant No. G.A. 1117545. M.C. and O.G. acknowledge support from the Fonds de Recherche du Québec Nature et Technologie (FRQ-NT), Canada, and the Natural Sciences and Engineering Research Council of Canada (NSERC) under Grant No. RGPIN-2016-06666. The implementation of the libpaw library (M.T., T.R., and D.C.) was supported by the ANR NEWCASTLE project (Grant No. ANR-2010-COSI-005-01) of the French National Research Agency. M.R. and M.S. acknowledge funding from Ministerio de Economia, Industria y Competitividad (MINECO-Spain) (Grants Nos. MAT2016-77100-C2-2-P and SEV-2015-0496) and Generalitat de Catalunya (Grant No. 2017 SGR1506). This work has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation program (Grant Agreement No. 724529). P.G. acknowledges support from FNRS Belgium through PDR (Grant No. HiT4FiT), ULiège and the Communauté française de Belgique through the ARC project AIMED, the EU and FNRS through M.ERA.NET project SIOX, and the European Funds for Regional Developments (FEDER) and the Walloon Region in the framework of the operational program “Wallonie-2020.EU” through the project Multifunctional thin films/LoCoTED. The Flatiron Institute is a division of the Simons Foundation. A large part of the data presented in this paper is available directly from the Abinit Web page www.abinit.org. Any other data not appearing in this web page can be provided by the corresponding author upon reasonable request.