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  • Romero, Aldo H.West Virginia University (author)

ABINIT: Overview and focus on selected capabilities

  • Article/chapterEnglish2020

Publisher, publication year, extent ...

  • AIP Publishing,2020
  • electronicrdacarrier

Numbers

  • LIBRIS-ID:oai:research.chalmers.se:c24287a2-03e9-4378-89a4-98def807649a
  • https://research.chalmers.se/publication/516445URI
  • https://doi.org/10.1063/1.5144261DOI

Supplementary language notes

  • Language:English
  • Summary in:English

Part of subdatabase

Classification

  • Subject category:for swepub-publicationtype
  • Subject category:ref swepub-contenttype

Notes

  • 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.

Subject headings and genre

Added entries (persons, corporate bodies, meetings, titles ...)

  • Allan, Douglas C. (author)
  • Amadon, BernardLe Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA) (author)
  • Antonius, GabrielUniversité du Québec à Trois-Rivières,University of Quebec at Trois-Rivieres (author)
  • Applencourt, ThomasLe Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA) (author)
  • Baguet, LucasLe Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA) (author)
  • Bieder, JordanLe Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA),Universite de Liège,University of Liège (author)
  • Bottin, FrançoisLe Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA) (author)
  • Bouchet, JohannLe Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA) (author)
  • Bousquet, EricUniversite de Liège,University of Liège (author)
  • Bruneval, FabienUniversité Paris-Saclay,University Paris-Saclay (author)
  • Brunin, GuillaumeUniversite catholique de Louvain (author)
  • Caliste, DamienUniversité Grenoble Alpes,Grenoble Alpes University (author)
  • Côté, MichelUniversité de Montréal (author)
  • Denier, JulesLe Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA) (author)
  • Dreyer, CyrusStony Brook University,Flatiron Institute,Rutgers University (author)
  • Ghosez, PhilippeUniversite de Liège,University of Liège (author)
  • Giantomassi, MatteoUniversite catholique de Louvain (author)
  • Gillet, YannickUniversite catholique de Louvain (author)
  • Gingras, OlivierUniversité de Montréal (author)
  • Hamann, Donald R.Rutgers University (author)
  • Hautier, GeoffroyUniversite catholique de Louvain (author)
  • Jollet, FrançoisLe Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA) (author)
  • Jomard, GéraldLe Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA) (author)
  • Martin, AlexandreUniversite de Liège,University of Liège,Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA) (author)
  • Miranda, Henrique P.C.Universite catholique de Louvain (author)
  • Naccarato, FrancescoUniversite catholique de Louvain (author)
  • Petretto, GuidoUniversite catholique de Louvain (author)
  • Pike, Nicholas A.Universite de Liège,University of Liège (author)
  • Planes, ValentinLe Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA) (author)
  • Prokhorenko, SergeiUniversite de Liège,University of Liège (author)
  • Rangel, T.Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA) (author)
  • Ricci, FabioUniversite de Liège,University of Liège (author)
  • Rignanese, Gian MarcoUniversite catholique de Louvain (author)
  • Royo, MiquelInstitut de Ciència de Materials de Barcelona (ICMAB-CSIC),Institute of Material Science of Barcelona (ICMAB) (author)
  • Stengel, MassimilianoInstitucio Catalana de Recerca i Estudis Avancats (ICREA),Catalan Institution for Research and Advanced Studies (ICREA),Institut de Ciència de Materials de Barcelona (ICMAB-CSIC),Institute of Material Science of Barcelona (ICMAB) (author)
  • Torrent, MarcLe Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA) (author)
  • Van Setten, Michiel J.Interuniversity Micro-Electronics Center at Leuven,Universite catholique de Louvain (author)
  • Van Troeye, BenoitRensselaer Polytechnic Institute,Universite catholique de Louvain (author)
  • Verstraete, Matthieu J.Universite de Liège,University of Liège,Institut Catala de Nanociencia i Nanotecnologia (author)
  • Wiktor, Julia,1988Chalmers tekniska högskola,Chalmers University of Technology,Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA)(Swepub:cth)wiktorj (author)
  • Zwanziger, Josef W.Dalhousie University (author)
  • Gonze, XavierUniversite catholique de Louvain,Skolkovo Institute of Science and Technology (author)
  • West Virginia UniversityLe Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA) (creator_code:org_t)

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  • In:Journal of Chemical Physics: AIP Publishing152:121089-76900021-9606

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