ABINIT: First-principles approach to material and nanosystem properties

被引：2238

作者：

Gonze, X. ^{[1
]}

Amadon, B. ^{[3
]}

Anglade, P. -M. ^{[4
]}

Beuken, J. -M. ^{[1
]}

Bottin, F. ^{[3
]}

Boulanger, P. ^{[1
,15
]}

Bruneval, F. ^{[17
]}

Caliste, D. ^{[10
]}

Caracas, R. ^{[12
]}

Cote, M. ^{[15
]}

Deutsch, T. ^{[10
]}

Genovese, L. ^{[9
]}

Ghosez, Ph. ^{[11
]}

Giantomassi, M. ^{[1
]}

Goedecker, S. ^{[2
]}

Hamann, D. R. ^{[13
]}

Hermet, P. ^{[11
,16
]}

Jollet, F. ^{[3
]}

Jomard, G. ^{[3
]}

Leroux, S. ^{[3
]}

Mancini, M. ^{[3
]}

Mazevet, S. ^{[3
]}

Oliveira, M. J. T. ^{[1
]}

Onida, G. ^{[14
]}

Pouillon, Y. ^{[1
,7
,8
]}

Rangel, T. ^{[1
]}

Rignanese, G. -M. ^{[1
]}

Sangalli, D. ^{[14
]}

Shaltaf, R. ^{[1
]}

Torrent, M. ^{[3
]}

Verstraete, M. J. ^{[1
,7
,8
,18
]}

Zerah, G. ^{[3
]}

Zwanziger, J. W. ^{[5
,6
]}

机构：

[1] Catholic Univ Louvain, B-1348 Louvain, Belgium

[2] Univ Basel, Dept Phys & Astron, Basel, Switzerland

[3] DIF, DAM, CEA, F-91297 Arpajon, France

[4] UCBN ENSICAEN CNRS CEA, Ctr Rech Ions Mat & Photon, Caen, France

[5] Dalhousie Univ, Dept Chem, Halifax, NS, Canada

[6] Dalhousie Univ, Inst Mat Res, Halifax, NS, Canada

[7] Univ Basque Country, EHU, CSIC, Ctr Fis Mat,MPC, Donostia San Sebastian, Spain

[8] Univ Basque Country, DIPC, EHU, Donostia San Sebastian, Spain

[9] European Synchrotron Radiat Facil, F-38043 Grenoble, France

[10] INAC SP2M L SIM, Commissariat Energie Atom, Grenoble, France

[11] Univ Liege B5, B-4000 Liege, Belgium

[12] Ecole Normale Super Lyon, CNRS, Lab Sci Terre, UMR 5570, F-69364 Lyon, France

[13] Mat Sim Res LLC, Murray Hill, NJ 07974 USA

[14] Univ Milan, I-20122 Milan, Italy

[15] Univ Montreal, Dept Phys, Montreal, PQ H3C 3J7, Canada

[16] Fac Univ Notre Dame Paix, Lab Phys Solide, B-5000 Namur, Belgium

[17] CEA, DEN, Serv Rech Met Phys, F-91191 Gif Sur Yvette, France

[18] Univ York, York YO10 5DD, N Yorkshire, England

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2009年 / 180卷 / 12期

关键词：

First-principles calculation; Electronic structure; Density-Functional Theory; Many-Body Perturbation Theory; DENSITY-FUNCTIONAL THEORY; INITIO MOLECULAR-DYNAMICS; AUGMENTED-WAVE METHOD; ELECTRONIC-STRUCTURE; AB-INITIO; TEMPERATURE-DEPENDENCE; POSITRON LIFETIMES; GW APPROXIMATION; GREENS-FUNCTION; ENERGY;

D O I：

10.1016/j.cpc.2009.07.007

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

ABINIT [http://www.abinit.org] allows one to study, frorn first-principles, systems made of electrons and nuclei (e.g. periodic solids, molecules. nanostructures, etc.), on the basis of Density-Functional Theory (DFT) and Many-Body Perturbation Theory. Beyond the computation of the total energy, charge density and electronic structure of such systems, ABINIT also implements many dynamical, dielectric, thermodynamical, mechanical. or electronic properties, at different levels of approximation. The present paper provides an exhaustive account of the capabilities of ABINIT. It should be helpful to scientists that are not familiarized with ABINIT, as well as to already regular users. First, we give a broad overview of ABINIT, including the list of the capabilities and how to access them. Then, we present in more details the recent, advanced, developments of ABINIT, with adequate references to the underlying theory, as well as the relevant input variables, tests and, if available, ABINIT tutorials. Program summary Program title: ABINIT Catalogue identifier: AEEU-v1-0 Distribution fop-mat: tar.gz Joumal reference: Comput. Phys. Comm. Programming language: Fortran95, PERL scripts, Python scripts Computer: All systems with a Fortran95 compiler Operating system: All systems with a Fortran95 compiler Has the code been vectorized or parallelized?: Sequential, or parallel with proven speed-up up to one thousand processors. RAM: Ranges from a few Mbytes to several hundred Gbytes, depending on the input file. Classification: 7.3. 7.8 External routines: (all optional) BigDFT [1], ETSF 10 [2], libxc [3]. NetCDF [4], MPI [5], Wannier90 [6] Nature of problem: This package has the purpose of computing accurately material and nanostructure properties: electronic structure, bond lengths, bond angles, primitive cell size, cohesive energy, dielectric properties, vibrational properties, elastic properties, optical properties, magnetic properties, non-linear couplings, electronic and vibrational lifetimes, etc. Solution method: Software application based on Density-Functional Theory and Many-Body Perturbation Theory, pseudopotentials, with planewaves, Projector-Augmented Waves (PAW) or wavelets as basis functions. Running time: From less than one second for the simplest tests, to several weeks. The vast majority of the >600 provided tests run in less than 30 seconds. References: [1] http://inac.cea.fr/LSim/BigDFr. [2] http://etsLeu/index.php?page=standardization. [3] http://www.tddft.org/programs/octopus/wiki/index.php/Libxc. [4] http://www.uniciata.ucar.edti/software/iietcdL [5] http://en.wikipedia.org/wiki/MessagePassinginterface. [6] http://www.wannier.org. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：2582 / 2615

页数：34

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