Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials
Abstract
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper presents the novel features and capabilities, both technical and scientific, which have been implemented over the past 5 years. This evolution occurred in the context of evolving hardware platforms, high-throughput calculation campaigns, and the growing use of machine learning to predict properties based on databases of first-principle results. We present new methodologies for ground states with constrained charge, spin, or temperature; for density functional perturbation theory extensions to flexoelectricity and polarons; and for excited states in many-body frameworks including GW, dynamical mean field theory, and coupled cluster. Technical advances have extended Abinit high-performance execution to graphical processing units and intensive parallelism. Second-principles methods build effective models on top of first-principle results to scale up in length and time scales. Finally, workflows have been developed in different community frameworks to automate Abinit calculations and enable users to simulate hundreds or thousands of materials in controlled and reproducible conditions.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (75)
Matthieu J. Verstraete
NanoMat/Q-Mat, Université de Liège (B5) 1 , B-4000 Liège,
Joao Abreu
NanoMat/Q-Mat, Université de Liège (B5) 1 , B-4000 Liège,
Guillaume E. Allemand
NanoMat/Q-Mat, Université de Liège (B5) 1 , B-4000 Liège,
Bernard Amadon
CEA DAM-DIF 4 , F-91297 Arpajon,
Gabriel Antonius
Université du Québec à Trois-Rivières, Institut de Recherche sur I’hydrogène 6 , Trois-Rivières, Quebec G9A 5H7,
Maryam Azizi
European Theoretical Spectroscopy Facility 3 , www.etsf.eu
Lucas Baguet
CEA DAM-DIF 4 , F-91297 Arpajon,
Clémentine Barat
CEA DAM-DIF 4 , F-91297 Arpajon,
Louis Bastogne
Theoretical Materials Physics, Q-MAT, Université de Liège (B5a) 8 , B-4000 Sart-Tilman,
Romuald Béjaud
CEA DAM-DIF 4 , F-91297 Arpajon,
Jean-Michel Beuken
Institute of Condensed Matter and Nanoscience, UCLouvain 7 , B-1348 Louvain-la-Neuve,
Jordan Bieder
Theoretical Materials Physics, Q-MAT, Université de Liège (B5a) 8 , B-4000 Sart-Tilman,
Augustin Blanchet
CEA DAM-DIF 4 , F-91297 Arpajon,
Francois Bottin
CEA DAM-DIF 4 , F-91297 Arpajon,
Johann Bouchet
CEA, DES, IRESNE, DEC 1 , Saint-Paul-Lez-Durance 13115,
Julien Bouquiaux
Institute of Condensed Matter and Nanoscience, UCLouvain 7 , B-1348 Louvain-la-Neuve,
Eric Bousquet
Theoretical Materials Physics, Q-MAT, Université de Liège (B5a) 8 , B-4000 Sart-Tilman,
James Boust
CEA DAM-DIF 4 , F-91297 Arpajon,
Fabien Brieuc
CEA DAM-DIF 4 , F-91297 Arpajon,
Véronique Brousseau-Couture
Département de Physique, Université de Montréal, C.P. 6128, Succursale Centre-Ville 11 , Montréal, Québec H3C 3J7,
Nils Brouwer
European XFEL, Holzkoppel 4 12 , 22869 Schenefeld,
Fabien Bruneval
Université Paris-Saclay, CEA, Service de Recherche en Corrosion et Comportement des Matériaux, SRMP 13 , 91191 Gif-sur-Yvette,
Aloïs Castellano
NanoMat/Q-Mat, Université de Liège (B5) 1 , B-4000 Liège,
Emmanuel Castiel
CEA DAM-DIF 4 , F-91297 Arpajon,
Jean-Baptiste Charraud
CEA DAM-DIF 4 , F-91297 Arpajon,
Jean Clérouin
CEA DAM-DIF 4 , F-91297 Arpajon,
Michel Côté
Département de Physique, Université de Montréal, C.P. 6128, Succursale Centre-Ville 11 , Montréal, Québec H3C 3J7,
Clément Duval
CEA DAM-DIF 4 , F-91297 Arpajon,
Alejandro Gallo
Institute for Theoretical Physics, TU Wien 14 , Wiedner Hauptstraße 8–10/136, 1040 Vienna,
Frederic Gendron
CEA DAM-DIF 4 , F-91297 Arpajon,
Gregory Geneste
CEA DAM-DIF 4 , F-91297 Arpajon,
Philippe Ghosez
Theoretical Materials Physics, Q-MAT, Université de Liège (B5a) 8 , B-4000 Sart-Tilman,
Matteo Giantomassi
European Theoretical Spectroscopy Facility 3 , www.etsf.eu
Olivier Gingras
Center for Computational Quantum Physics
Fernando Gómez-Ortiz
Theoretical Materials Physics, Q-MAT, Université de Liège (B5a) 8 , B-4000 Sart-Tilman,
Xavier Gonze
European Theoretical Spectroscopy Facility 3 , www.etsf.eu
Félix Antoine Goudreault
Département de Physique, Université de Montréal, C.P. 6128, Succursale Centre-Ville 11 , Montréal, Québec H3C 3J7,
Andreas Grüneis
Institute for Theoretical Physics, TU Wien 14 , Wiedner Hauptstraße 8–10/136, 1040 Vienna,
Raveena Gupta
NanoMat/Q-Mat, Université de Liège (B5) 1 , B-4000 Liège,
Bogdan Guster
Theoretical Materials Physics, Q-MAT, Université de Liège (B5a) 8 , B-4000 Sart-Tilman,
Donald R. Hamann
Department of Physics and Astronomy, Rutgers University 17 , Piscataway, New Jersey 08854-8019,
Xu He
Department of Chemistry and Biochemistry
Olle Hellman
Department of Molecular Chemistry and Materials Science
Natalie Holzwarth
Department of Physics, Wake Forest University 20 , Winston-Salem, North Carolina 27109,
Francois Jollet
CEA DAM-DIF 4 , F-91297 Arpajon,
Pierre Kestener
CEA DAM-DIF 4 , F-91297 Arpajon,
Ioanna-Maria Lygatsika
CEA DAM-DIF 4 , F-91297 Arpajon,
Olivier Nadeau
CEA DAM-DIF 4 , F-91297 Arpajon,
Lórien MacEnulty
School of Physics, Trinity College Dublin, The University of Dublin 21 , Dublin,
Enrico Marazzi
Institute of Condensed Matter and Nanoscience, UCLouvain 7 , B-1348 Louvain-la-Neuve,
Maxime Mignolet
NanoMat/Q-Mat, Université de Liège (B5) 1 , B-4000 Liège,
David D. O’Regan
School of Physics, CRANN Institute, and AMBER Research Centre, Trinity College Dublin, The University of Dublin 3 , Dublin,
Robinson Outerovitch
CEA DAM-DIF 4 , F-91297 Arpajon,
Charles Paillard
Smart Ferroic Materials Center, Institute of Nanoscience and Engineering and Department of Physics, University of Arkansas 22 , Fayetteville, Arkansas 72701,
Guido Petretto
Institute of Condensed Matter and Nanoscience, UCLouvain 7 , B-1348 Louvain-la-Neuve,
Samuel Poncé
European Theoretical Spectroscopy Facility 3 , www.etsf.eu
Francesco Ricci
Department of Chemical Sciences and Technologies, University of Rome, Tor Vergata, Via della Ricerca Scientifica, Rome 00133, Italy
Gian-Marco Rignanese
European Theoretical Spectroscopy Facility 3 , www.etsf.eu
Mauricio Rodríguez-Mayorga
Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS 2 , Toulouse,
Aldo H. Romero
Physics and Astronomy Department, West Virginia University 26 , Morgantown, West Virginia 26506,
Samare Rostami
European Theoretical Spectroscopy Facility 3 , www.etsf.eu
Miquel Royo
Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB 27 , 08193 Bellaterra,
Marc Sarraute
Alliance Service Plus 28 , 62 Rue Emile Zola, 91200 Boulogne-Billancourt,
Alireza Sasani
Theoretical Materials Physics, Q-MAT, Université de Liège (B5a) 8 , B-4000 Sart-Tilman,
François Soubiran
CEA DAM-DIF 4 , F-91297 Arpajon,
Massimiliano Stengel
Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB 27 , 08193 Bellaterra,
Christian Tantardini
Center for Integrative Petroleum Research, King Fahd University of Petroleum and Minerals 1 , Dhahran 31261,
Marc Torrent
CEA DAM-DIF 4 , F-91297 Arpajon,
Victor Trinquet
Institute of Condensed Matter and Nanoscience, UCLouvain 7 , B-1348 Louvain-la-Neuve,
Vasilii Vasilchenko
Institute of Condensed Matter and Nanoscience, UCLouvain 7 , B-1348 Louvain-la-Neuve,
David Waroquiers
Institute of Condensed Matter and Nanoscience, UCLouvain 7 , B-1348 Louvain-la-Neuve,
Asier Zabalo
Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB 27 , 08193 Bellaterra,
Austin Zadoks
Institute of Materials Science and Engineering, École Polytechnique Fédérale de Lausanne, Station 1 31 , 1015 Lausanne,
Huazhang Zhang
Theoretical Materials Physics, Q-MAT, Université de Liège (B5a) 8 , B-4000 Sart-Tilman,
Josef Zwanziger
Department of Chemistry, Dalhousie University 33 , Halifax, Nova Scotia B3H 4R2,