KMS Of Academy of mathematics and systems sciences, CAS
| 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
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| 2016-08-01 | |
| 发表期刊 | COMPUTER PHYSICS COMMUNICATIONS
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| ISSN | 0010-4655 |
| 卷号 | 205页码:106-131 |
| 摘要 | ABINIT 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. |
| 关键词 | First-principles calculation Electronic structure Density Functional Theory Many-Body Perturbation Theory |
| DOI | 10.1016/j.cpc.2016.04.003 |
| 语种 | 英语 |
| 资助项目 | FRS-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研究方向 | Computer Science ; Physics |
| WOS类目 | Computer Science, Interdisciplinary Applications ; Physics, Mathematical |
| WOS记录号 | WOS:000378459100009 |
| 出版者 | ELSEVIER SCIENCE BV |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.amss.ac.cn/handle/2S8OKBNM/22999 |
| 专题 | 计算数学与科学工程计算研究所 |
| 通讯作者 | Jollet, F. |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
| 条目包含的文件 | 条目无相关文件。 | |||||
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