ABINIT: Overview and focus on selected capabilities
Reviewartikel, 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.
Författare
Aldo H. Romero
West Virginia University
Douglas C. Allan
Corning Incorporated
Bernard Amadon
Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA)
Gabriel Antonius
Université du Québec à Trois-Rivières
Thomas Applencourt
Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA)
Lucas Baguet
Université Pierre et Marie Curie (UPMC)
Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA)
Jordan Bieder
Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA)
Universite de Liège
François Bottin
Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA)
Johann Bouchet
Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA)
Eric Bousquet
Universite de Liège
Fabien Bruneval
Université Paris-Saclay
Guillaume Brunin
Universite catholique de Louvain
Damien Caliste
Université Grenoble Alpes
Michel Côté
Université de Montréal
Jules Denier
Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA)
Cyrus Dreyer
Stony Brook University
Flatiron Institute
Rutgers University
Philippe Ghosez
Universite de 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
Rutgers University
Mat-Sim Research LLC
Geoffroy Hautier
Universite catholique de Louvain
François Jollet
Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA)
Gérald Jomard
Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA)
Alexandre Martin
Universite de Liège
Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA)
Henrique P.C. Miranda
Universite catholique de Louvain
Francesco Naccarato
Universite catholique de Louvain
Guido Petretto
Universite catholique de Louvain
Nicholas A. Pike
Universite de Liège
European Theoretical Spectroscopy Facility
Valentin Planes
Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA)
Sergei Prokhorenko
Universite de Liège
T. Rangel
Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA)
Fabio Ricci
Universite de Liège
Gian Marco Rignanese
Universite catholique de Louvain
European Theoretical Spectroscopy Facility
Miquel Royo
Institut de Ciència de Materials de Barcelona (ICMAB-CSIC)
Massimiliano Stengel
Institucio Catalana de Recerca i Estudis Avancats
Institut de Ciència de Materials de Barcelona (ICMAB-CSIC)
Marc Torrent
Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA)
Michiel J. Van Setten
Interuniversity Micro-Electronics Center at Leuven
European Theoretical Spectroscopy Facility
Universite catholique de Louvain
Benoit Van Troeye
Rensselaer Polytechnic Institute
Universite catholique de Louvain
Matthieu J. Verstraete
Universite de Liège
European Theoretical Spectroscopy Facility
Institut Catala de Nanociencia i Nanotecnologia
Julia Wiktor
Chalmers, Fysik, Kondenserad materie- och materialteori
Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (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 124102Ämneskategorier
Den kondenserade materiens fysik
DOI
10.1063/1.5144261