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Recent developments in the ABINIT software package
文献类型：期刊论文
| 作者 | 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 |
| 刊名 | COMPUTER PHYSICS COMMUNICATIONS
 |
| 出版日期 | 2016-08-01 |
| 卷号 | 205页码:106-131 |
| 关键词 | First-principles calculation Electronic structure Density Functional Theory Many-Body Perturbation Theory |
| ISSN号 | 0010-4655 |
| DOI | 10.1016/j.cpc.2016.04.003 |
| 英文摘要 | 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. |
| 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:000378459100009 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.amss.ac.cn/handle/2S8OKBNM/22998]  |
| 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 |
| 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. |
入库方式： OAI收割
来源：数学与系统科学研究院
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