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

Université Grenoble Alpes

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

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 124102

Subject Categories

Condensed Matter Physics

DOI

10.1063/1.5144261

More information

Latest update

4/28/2020