Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials.

Density-functional-theory; Excited states properties; First principles; Hardware platform; High-throughput; Machine-learning; Predictive models; Property-based; Response properties; Scientific softwares; Physics and Astronomy (all); Physical and Theoretical Chemistry; Physics - Materials Science

Abstract :

[en] 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.

Research Center/Unit :

Q-MAT - Quantum Materials - ULiège

Disciplines :

Physics

Author, co-author :

Verstraete, Matthieu ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures ; ITP, Department of Physics, University of Utrecht, 3508TA Utrecht, The Netherlands ; European Theoretical Spectroscopy Facility, www.etsf.eu

Abreu, Joao ; NanoMat/Q-Mat, Université de Liège (B5), B-4000 Liège, Belgium

Allemand, Guillaume ; Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures ; European Theoretical Spectroscopy Facility, www.etsf.eu

Amadon, Bernard ; CEA DAM-DIF, F-91297 Arpajon, France ; Université Paris-Saclay, CEA, LMCE, F-91680 Bruyères-le-Châtel, France

Antonius, Gabriel ; Université du Québec à Trois-Rivières, Institut de Recherche sur I'hydrogène, Trois-Rivières, Quebec G9A 5H7, Canada

Azizi, Maryam ; European Theoretical Spectroscopy Facility, www.etsf.eu ; Institute of Condensed Matter and Nanoscience, UCLouvain, B-1348 Louvain-la-Neuve, Belgium

Baguet, Lucas ; CEA DAM-DIF, F-91297 Arpajon, France ; Université Paris-Saclay, CEA, LMCE, F-91680 Bruyères-le-Châtel, France

Barat, Clémentine; CEA DAM-DIF, F-91297 Arpajon, France ; Université Paris-Saclay, CEA, LMCE, F-91680 Bruyères-le-Châtel, France

Bastogne, Louis ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Béjaud, Romuald; CEA DAM-DIF, F-91297 Arpajon, France ; Université Paris-Saclay, CEA, LMCE, F-91680 Bruyères-le-Châtel, France

More authors (65 more)

Language :

English

Title :

Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials.

Publication date :

28 October 2025

Journal title :

Journal of Chemical Physics

ISSN :

0021-9606

eISSN :

1089-7690

Publisher :

American Institute of Physics, United States

Volume :

163

Issue :

Peer reviewed :

Peer Reviewed verified by ORBi

Tags :

CÉCI : Consortium des Équipements de Calcul Intensif

Additional URL :

https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0288278/20778765/164126_1_5.0288278.pdf

Funders :

F.R.S.-FNRS - Fonds de la Recherche Scientifique
FWO - Fonds Wetenschappelijk Onderzoek Vlaanderen
Simons Foundation
TCD - Trinity College Dublin
European Union. Marie Skłodowska-Curie Actions
ERC - European Research Council
Waalse Gewest

Available on ORBi :

since 03 August 2026

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