Sökning: WFRF:(Bousquet J)
> Chalmers tekniska högskola >
ABINIT: Overview an...
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)
-
visa fler...
-
- 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
-
visa färre...
-
(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...
Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Publikations- och innehållstyp
- for (ämneskategori)
- ref (ämneskategori)
Hitta via bibliotek
Till lärosätets databas
- 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...
- Om ämnet
-
- NATURVETENSKAP
-
NATURVETENSKAP
-
och Fysik
-
och Den kondenserade ...
- Artiklar i publikationen
-
Journal of Chemi ...
- Av lärosätet
-
Chalmers tekniska högskola