ABINIT: Overview and focus on selected capabilities

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ABINIT: Overview and focus on selected capabilities

Romero, Aldo H. (författare): West Virginia University

Allan, Douglas C. (författare)

Amadon, Bernard (författare): Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA)

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Antonius, Gabriel (författare): Université du Québec à Trois-Rivières,University of Quebec at Trois-Rivieres

Applencourt, Thomas (författare): Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA)

Baguet, Lucas (författare): Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA)

Bieder, Jordan (författare): Le 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

Bottin, François (författare): Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA)

Bouchet, Johann (författare): Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA)

Bousquet, Eric (författare): Universite de Liège,University of Liège

Bruneval, Fabien (författare): Université Paris-Saclay,University Paris-Saclay

Brunin, Guillaume (författare): Universite catholique de Louvain

Caliste, Damien (författare): Université Grenoble Alpes,Grenoble Alpes University

Côté, Michel (författare): Université de Montréal

Denier, Jules (författare): Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA)

Dreyer, Cyrus (författare): Stony Brook University,Flatiron Institute,Rutgers University

Ghosez, Philippe (författare): Universite de Liège,University of Liège

Giantomassi, Matteo (författare): Universite catholique de Louvain

Gillet, Yannick (författare): Universite catholique de Louvain

Gingras, Olivier (författare): Université de Montréal

Hamann, Donald R. (författare): Rutgers University

Hautier, Geoffroy (författare): Universite catholique de Louvain

Jollet, François (författare): Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA)

Jomard, Gérald (författare): Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA)

Martin, Alexandre (författare): Universite 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)

Miranda, Henrique P.C. (författare): Universite catholique de Louvain

Naccarato, Francesco (författare): Universite catholique de Louvain

Petretto, Guido (författare): Universite catholique de Louvain

Pike, Nicholas A. (författare): Universite de Liège,University of Liège

Planes, Valentin (författare): Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA)

Prokhorenko, Sergei (författare): Universite de Liège,University of Liège

Rangel, T. (författare): Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA)

Ricci, Fabio (författare): Universite de Liège,University of Liège

Rignanese, Gian Marco (författare): Universite catholique de Louvain

Royo, Miquel (författare): Institut de Ciència de Materials de Barcelona (ICMAB-CSIC),Institute of Material Science of Barcelona (ICMAB)

Stengel, Massimiliano (författare): Institucio 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)

Torrent, Marc (författare): Le Commissariat à l’Énergie Atomique et aux Énergies Alternatives (CEA),The French Alternative Energies and Atomic Energy Commission (CEA)

Van Setten, Michiel J. (författare): Interuniversity Micro-Electronics Center at Leuven,Universite catholique de Louvain

Van Troeye, Benoit (författare): Rensselaer Polytechnic Institute,Universite catholique de Louvain

Verstraete, Matthieu J. (författare): Universite de Liège,University of Liège,Institut Catala de Nanociencia i Nanotecnologia

Wiktor, Julia, 1988 (författare): Chalmers 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)

Zwanziger, Josef W. (författare): Dalhousie University

Gonze, Xavier (författare): Universite catholique de Louvain,Skolkovo Institute of Science and Technology

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(creator_code:org_t)

AIP Publishing, 2020
2020
Engelska.
Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 1089-7690 .- 0021-9606. ; 152:12

Relaterad länk:: https://research.cha... (primary) (free); visa fler...; https://orbi.uliege....; https://research.cha...; https://doi.org/10.1...; visa färre...

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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.

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Av författaren/redakt...: Romero, Aldo H.; Allan, Douglas C ...; Amadon, Bernard; Antonius, Gabrie ...; Applencourt, Tho ...; Baguet, Lucas; visa fler...; Bieder, Jordan; Bottin, François; Bouchet, Johann; Bousquet, Eric; Bruneval, Fabien; Brunin, Guillaum ...; Caliste, Damien; Côté, Michel; Denier, Jules; Dreyer, Cyrus; Ghosez, Philippe; Giantomassi, Mat ...; Gillet, Yannick; Gingras, Olivier; Hamann, Donald R ...; Hautier, Geoffro ...; Jollet, François; Jomard, Gérald; Martin, Alexandr ...; Miranda, Henriqu ...; Naccarato, Franc ...; Petretto, Guido; Pike, Nicholas A ...; Planes, Valentin; Prokhorenko, Ser ...; Rangel, T.; Ricci, Fabio; Rignanese, Gian ...; Royo, Miquel; Stengel, Massimi ...; Torrent, Marc; Van Setten, Mich ...; Van Troeye, Beno ...; Verstraete, Matt ...; Wiktor, Julia, 1 ...; Zwanziger, Josef ...; Gonze, Xavier; visa färre...

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Artiklar i publikationen: Journal of Chemi ...

Av lärosätet: Chalmers tekniska högskola

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ABINIT: Overview and focus on selected capabilities

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