ABINIT: Overview and focus on selected capabilities
Review article, 2020
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 "temperature-dependent 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.
Author
Aldo H. Romero
West Virginia University
Douglas C. Allan
Corning Incorporated
Bernard Amadon
The French Alternative Energies and Atomic Energy Commission (CEA)
Gabriel Antonius
University of Quebec at Trois-Rivieres
Thomas Applencourt
The French Alternative Energies and Atomic Energy Commission (CEA)
Lucas Baguet
The French Alternative Energies and Atomic Energy Commission (CEA)
Pierre and Marie Curie University (UPMC)
Jordan Bieder
University of Liège
The French Alternative Energies and Atomic Energy Commission (CEA)
François Bottin
The French Alternative Energies and Atomic Energy Commission (CEA)
Johann Bouchet
The French Alternative Energies and Atomic Energy Commission (CEA)
Eric Bousquet
University of Liège
Fabien Bruneval
University Paris-Saclay
Guillaume Brunin
Universite catholique de Louvain
Damien Caliste
Grenoble Alpes University
Michel Côté
Université de Montréal
Jules Denier
The French Alternative Energies and Atomic Energy Commission (CEA)
Cyrus Dreyer
Flatiron Institute
Rutgers University
Stony Brook University
Philippe Ghosez
University of Liège
Matteo Giantomassi
Universite catholique de Louvain
European Theoretical Spectroscopy Facility
Yannick Gillet
Universite catholique de Louvain
Olivier Gingras
Université de Montréal
Donald R. Hamann
Mat-Sim Research LLC
Rutgers University
Geoffroy Hautier
Universite catholique de Louvain
François Jollet
The French Alternative Energies and Atomic Energy Commission (CEA)
Gérald Jomard
The French Alternative Energies and Atomic Energy Commission (CEA)
Alexandre Martin
The French Alternative Energies and Atomic Energy Commission (CEA)
University of Liège
Henrique P.C. Miranda
Universite catholique de Louvain
Francesco Naccarato
Universite catholique de Louvain
Guido Petretto
Universite catholique de Louvain
Nicholas A. Pike
University of Liège
European Theoretical Spectroscopy Facility
Valentin Planes
The French Alternative Energies and Atomic Energy Commission (CEA)
Sergei Prokhorenko
University of Liège
T. Rangel
The French Alternative Energies and Atomic Energy Commission (CEA)
Fabio Ricci
University of Liège
Gian Marco Rignanese
Universite catholique de Louvain
European Theoretical Spectroscopy Facility
Miquel Royo
Institute of Material Science of Barcelona (ICMAB)
Massimiliano Stengel
Institute of Material Science of Barcelona (ICMAB)
Catalan Institution for Research and Advanced Studies
Marc Torrent
The French Alternative Energies and Atomic Energy Commission (CEA)
Michiel J. Van Setten
European Theoretical Spectroscopy Facility
Universite catholique de Louvain
Interuniversity Micro-Electronics Center at Leuven
Benoit Van Troeye
Rensselaer Polytechnic Institute
Universite catholique de Louvain
Matthieu J. Verstraete
Institut Catala de Nanociencia i Nanotecnologia
European Theoretical Spectroscopy Facility
University of Liège
Julia Wiktor
Chalmers, Physics, Condensed Matter and Materials Theory
The French Alternative Energies and Atomic Energy Commission (CEA)
Josef W. Zwanziger
Dalhousie University
Xavier Gonze
Universite catholique de Louvain
Skolkovo Institute of Science and Technology
European Theoretical Spectroscopy Facility
Journal of Chemical Physics
0021-9606 (ISSN) 1089-7690 (eISSN)
Vol. 152 12 124102Subject Categories
Condensed Matter Physics
DOI
10.1063/1.5144261