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Recent developments in the ABINIT software package
Gonze, X.1,2; Jollet, F.3; Araujo, F. Abreu1,24; Adams, D.3,25; Amadon, B.3; Applencourt, T.3,26,27; Audouze, C.3,28; Beuken, J. -M.1,2; Bieder, J.3; Bokhanchuk, A.12,13; Bousquet, E.6; Bruneval, F.7; Caliste, D.8; Cote, M.9; Dahm, F.3; Da Pieve, F.1,2; Delaveau, M.3; Di Gennaro, M.1,2,6; Dorado, B.3; Espejo, C.35; Geneste, G.3; Genovese, L.8; Gerossier, A.3; Giantomassi, M.1,2; Gillet, Y.1,2; Hamann, D. R.17,18; He, L.14,15; Jomard, G.19; Janssen, J. Laflamme1,2; Le Roux, S.1,2; Levitt, A.3,29; Lherbier, A.1,2; Liu, F.16; Lukacevic, I.22; Martin, A.3; Martins, C.3,26,27; Oliveira, M. J. T.2,11; Ponce, S.1,2,30; Pouillon, Y.10; Rangel, T.3; Rignanese, G. -M.1,2; Romero, A. H.23; Rousseau, B.9,32; Rubel, O.21; Shukri, A. A.7; Stankovski, M.20; Torrent, M.3; Van Setten, M. J.1,2; Van Troeye, B.1,2; Verstraete, M. J.2,6; Waroquiers, D.1,2; Wiktor, J.; Xu, B.2,6,33,34; Zhou, A.14; Zwanziger, J. W.4,5
AbstractABINIT is a package whose main program allows one to find the total energy, charge density, electronic structure and many other properties of systems made of electrons and nuclei, (molecules and periodic solids) within Density Functional Theory (DFT), Many-Body Perturbation Theory (GW approximation and Bethe Salpeter equation) and Dynamical Mean Field Theory (DMFT). ABINIT also allows to optimize the geometry according to the DFT forces and stresses, to perform molecular dynamics simulations using these forces, and to generate dynamical matrices, Born effective charges and dielectric tensors. The present paper aims to describe the new capabilities of ABINIT that have been developed since 2009. It covers both physical and technical developments inside the ABINIT code, as well as developments provided within the ABINIT package. The developments are described with relevant references, input variables, tests and tutorials. (C) 2016 Elsevier B.V. All rights reserved.
KeywordFirst-principles calculation Electronic structure Density Functional Theory Many-Body Perturbation Theory
Funding ProjectFRS-FNRS (Belgium) ; PDR[AIXPHO T.0238.13] ; FRFC[2.4.589.09.F] ; Communaute francaise de Belgique[ARC 14/19-057] ; Communaute francaise de Belgique[ARC 10/15-03] ; Communaute francaise de Belgique[15/19-09] ; French National Research Agency[ANR- 2010-BLANC-0425] ; French National Research Agency[ANR-2010-COSI-005-01] ; CEA transversal program "Nanoscience"[4.5.3-LARGE-DMQ] ; french HPC agency GENCI[x2012096871] ; Fonds de la Recherche Scientifique de Belgique (FRS-FNRS) ; Walloon Region[1117545] ; National Science Foundation of China[9133202] ; National Science Foundation of China[11501544] ; National Science Foundation of China[11171232] ; Funds for Creative Research Groups of China[11321061] ; National Basic Research Program of China[2011CB309703] ; Natural Sciences and Engineering Research Council of Canada ; Fonds de Recherche du Quebec - Nature et Technologies ; Regroupement Quebecois sur les Materiaux de Pointe ; Photovoltaic Innovation Network ; FRS-FNRS[2014/V 6/5/010-IB] ; NSERC (Natural Sciences and Engineering Research Council of Canada) ; European Research Council[ERC-2010-AdG-267374] ; Grupos Consolidados[IT578-13] ; AFOSR[FA2386-15-1-0006 AOARD 144088] ; H2020-NMP-2014 project MOSTOPHOS[GA SEP-210187476] ; COST Action[MP1306] ; Division de Investigacion, Creacion e Innovacion, UTadeo ; [FIS2013-46159-C3-1-P]
WOS Research AreaComputer Science ; Physics
WOS SubjectComputer Science, Interdisciplinary Applications ; Physics, Mathematical
WOS IDWOS:000378459100009
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Document Type期刊论文
Corresponding AuthorJollet, F.
Affiliation1.Catholic Univ Louvain, Louvain La Neuve, Belgium
2.ETSF, Louvain La Neuve, Belgium
3.CEA DAM DIF, F-91297 Arpajon, France
4.Dalhousie Univ, Dept Chem, Halifax, NS, Canada
5.Dalhousie Univ, Inst Mat Res, Halifax, NS, Canada
6.Univ Liege, Dept Phys, Q Mat, B-4000 Liege, Belgium
7.CEA, DEN, Serv Rech Met Phys, F-91191 Gif Sur Yvette, France
8.UMR E CEA UJF Grenoble 1, INAC, SP2M, Lab Simulat Atomist L Sim, F-38054 Grenoble, France
9.Univ Montreal, Dept Phys, CP 6128, Montreal, PQ H3C 3J7, Canada
10.Euskal Herriko Unibertsitatea & Mat Evolut, Donostia San Sebastian, Spain
11.Univ Coimbra, Dept Phys, CFisUC, P-3004516 Coimbra, Portugal
12.Thunder Bay Reg Res Inst, 980 Oliver Rd, Thunder Bay, ON, Canada
13.Confederat Coll, 1450 Nakina Dr, Thunder Bay, ON, Canada
14.Chinese Acad Sci, Acad Math & Syst Sci, Inst Computat Math & Sci Engn Comp, LSEC, Beijing 100190, Peoples R China
15.Chinese Acad Sci, Supercomp Ctr, Comp Network Informat Ctr, Beijing 100190, Peoples R China
16.Cent Univ Finance & Econ, Sch Math & Stat, Beijing 100081, Peoples R China
17.Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA
18.Mat Sim Res LLC, POB 742, Murray Hill, NJ 07974 USA
19.CEA, DEN, DEC, Ctr Cadarache, F-13108 St Paul Les Durance, France
20.Lund Univ, LU OPEN, Box 117, SE-22100 Lund, Sweden
21.McMaster Univ, Dept Mat Sci & Engn, 1280 Main St W, Hamilton, ON, Canada
22.Univ JJ Strossmayer, Dept Phys, Osijek, Croatia
23.W Virginia Univ, Dept Phys, Morgantown, WV 26506 USA
24.Univ Paris Saclay, Univ Paris 11, CNRS, Unite Mixte Phys, F-91767 Palaiseau, France
25.Empa, Swiss Fed Labs Mat Sci & Technol, Nanotech Surfaces Lab, Dubendorf, Switzerland
26.CNRS, IRSAMC, UMR 5626, Lab Chim & Phys Quant, 118 Route Narbonne, F-31062 Toulouse, France
27.Univ Toulouse UPS, 118 Route Narbonne, F-31062 Toulouse, France
28.Univ Toronto, Inst Aerosp Studies UTIAS, 4925 Dufferin St, N York, ON M3H 5T6, Canada
29.Univ Paris Est, CERMICS ENPC, INRIA, F-77455 Marne La Vallee, France
30.Univ Oxford, Dept Mat, Parks Rd, Oxford OX1 3PH, England
31.Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA
32.Via Sci, Montreal, PQ H3J 1R4, Canada
33.Univ Arkansas, Dept Phys, Fayetteville, AR 72701 USA
34.Univ Arkansas, Inst Nanosci & Engn, Fayetteville, AR 72701 USA
35.Univ Jorge Tadeo Lozano, Dept Ciencias Basicas, Bogota, Colombia
Recommended Citation
GB/T 7714
Gonze, X.,Jollet, F.,Araujo, F. Abreu,et al. Recent developments in the ABINIT software package[J]. COMPUTER PHYSICS COMMUNICATIONS,2016,205:106-131.
APA Gonze, X..,Jollet, F..,Araujo, F. Abreu.,Adams, D..,Amadon, B..,...&Zwanziger, J. W..(2016).Recent developments in the ABINIT software package.COMPUTER PHYSICS COMMUNICATIONS,205,106-131.
MLA Gonze, X.,et al."Recent developments in the ABINIT software package".COMPUTER PHYSICS COMMUNICATIONS 205(2016):106-131.
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