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Title

ABINIT: Overview and focus on selected capabilities

AuthorsRomero, Aldo H.; Allan, Douglas C.; Amadon, Bernard; Antonius, Gabriel; Applencourt, Thomas; Baguet, Lucas; Bieder, Jordan; Bottin, François; Bouchet, Johann; Bousquet, Eric; Bruneval, Fabien; Brunin, Guillaume; Caliste, Damien; Côté, Michel; Denier, Jules; Dreyer, Cyrus; Ghosez, Philippe; Giantomassi, Matteo; Gillet, Yannick; Gingras, Olivier; Hamann, Donald R.; Hautier, Geoffroy; Jollet, François; Jomard, Gérald; Martin, Alexandre; Miranda, Henrique P. C.; Naccarato, Francesco; Petretto, Guido; Pike, Nicholas A.; Planes, Valentin; Prokhorenko, Sergei; Rangel, Tonatiuh; Ricci, Fabio; Rignanese, Gian-Marco; Royo Valls, Miquel ; Stengel, Massimiliano ; Torrent, Marc; Setten, Michiel J. van; Troeye, Benoit Van; Verstraete, Matthieu J. ; Wiktor, Julia; Zwanziger, Josef W.; Gonze, Xavier
KeywordsElectric fields
Dynamical mean-field theory
Perturbation theory
Dielectric materials
Van der Waals forces
Raman spectroscopy
Electronic bandstructure
Density functional theory
Electronic structure methods
Magnetic fields
Issue Date31-Mar-2020
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 152(12): 124102 (2020)
AbstractABINIT 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 “temperaturedependent 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.
DescriptionPaper published as part of the special topic on Electronic Structure Software
Publisher version (URL)http://dx.doi.org/10.1063/1.5144261
URIhttp://hdl.handle.net/10261/214528
ISSN0021-9606
Appears in Collections:(ICMAB) Artículos
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