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Recent developments...
Recent developments in the ABINIT software package
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- Gonze, X. (författare)
- European Theoretical Spectroscopy Facility (ETSF)
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- Jollet, F. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Abreu Araujo, F. (författare)
- Catholic University of Louvain
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- Adams, D. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Amadon, B. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Applencourt, T. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Audouze, C. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Beuken, J. M. (författare)
- European Theoretical Spectroscopy Facility (ETSF)
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- Bieder, J. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Bokhanchuk, A. (författare)
- Confederation College
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- Bousquet, E. (författare)
- University of Liège
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- Bruneval, F. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Caliste, D. (författare)
- University Grenoble Alpes
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- Côté, M. (författare)
- University Of Quebec In Montreal
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- Dahm, F. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Da Pieve, F. (författare)
- European Theoretical Spectroscopy Facility (ETSF)
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- Delaveau, M. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Di Gennaro, M. (författare)
- European Theoretical Spectroscopy Facility (ETSF),University of Liège
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- Dorado, B. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Espejo, C. (författare)
- Jorge Tadeo Lozano University
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- Geneste, G. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Genovese, L. (författare)
- University Grenoble Alpes
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- Gerossier, A. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Giantomassi, M. (författare)
- European Theoretical Spectroscopy Facility (ETSF)
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- Gillet, Y. (författare)
- European Theoretical Spectroscopy Facility (ETSF)
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- Hamann, D. R. (författare)
- Mat-Sim Research LLC,Rutgers University: The State University of New Jersey
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- He, L. (författare)
- Chinese Academy of Sciences
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- Jomard, G. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Laflamme Janssen, J. (författare)
- European Theoretical Spectroscopy Facility (ETSF)
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- Le Roux, S. (författare)
- European Theoretical Spectroscopy Facility (ETSF)
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- Levitt, A. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Lherbier, A. (författare)
- European Theoretical Spectroscopy Facility (ETSF)
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- Liu, F. (författare)
- Central University of Finance and Economics
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- Lukačević, I. (författare)
- University of Osijek
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- Martin, A. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Martins, C. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Oliveira, M. J T (författare)
- University of Coimbra
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- Poncé, S. (författare)
- European Theoretical Spectroscopy Facility (ETSF)
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- Pouillon, Y. (författare)
- University of the Basque Country
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- Rangel, T. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Rignanese, G. M. (författare)
- European Theoretical Spectroscopy Facility (ETSF)
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- Romero, A. H. (författare)
- University of West Virginia
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- Rousseau, B. (författare)
- University Of Quebec In Montreal
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- Rubel, O. (författare)
- McMaster University
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- Shukri, A. A. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Stankovski, M. (författare)
- Lund University,Lunds universitet,LU Open,Sektionen Forskning, samverkan och innovation,Universitetsförvaltningen,Universitetets ledning och förvaltning,Research, Collaboration and Innovation,Central Administration,University Management and Central Administration
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- Torrent, M. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Van Setten, M. J. (författare)
- European Theoretical Spectroscopy Facility (ETSF)
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- Van Troeye, B. (författare)
- European Theoretical Spectroscopy Facility (ETSF)
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- Verstraete, M. J. (författare)
- University of Liège,European Theoretical Spectroscopy Facility (ETSF)
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- Waroquiers, D. (författare)
- European Theoretical Spectroscopy Facility (ETSF)
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- Wiktor, J. (författare)
- French Alternative Energies and Atomic Energy Commission (CEA)
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- Xu, B. (författare)
- European Theoretical Spectroscopy Facility (ETSF),University of Liège
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- Zhou, A. (författare)
- Chinese Academy of Sciences
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- Zwanziger, J. W. (författare)
- Dalhousie University
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(creator_code:org_t)
- Elsevier BV, 2016
- 2016
- Engelska 26 s.
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Ingår i: Computer Physics Communications. - : Elsevier BV. - 0010-4655. ; 205, s. 106-131
- Relaterad länk:
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http://dx.doi.org/10...
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http://manuscript.el...
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https://lup.lub.lu.s...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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. Program summary: . Program title: ABINIT. . Catalogue identifier: AEEU_v2_0. . Program summary URL: . http://cpc.cs.qub.ac.uk/summaries/AEEU_v2_0.html . . Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland. . Licensing provisions: GNU General Public License, version 3. . No. of lines in distributed program, including test data, etc.: 4845789. . No. of bytes in distributed program, including test data, etc.: 71340403. . Distribution format: tar.gz. . Programming language: Fortran2003, PERL scripts, Python scripts. . Classification: 7.3, 7.8. . External routines: (all optional) BigDFT [2], ETSF_IO [3], libxc [4], NetCDF [5], MPI [6], Wannier90 [7], FFTW [8]. . Catalogue identifier of previous version: AEEU_v1_0. . Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2582. . Does the new version supersede the previous version?: Yes. The abinit-7.10.5 version is now the up to date stable version of ABINIT. . 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 life-times, and others. . Solution method: . Software application based on Density Functional Theory, Many-Body Perturbation Theory and Dynamical Mean Field Theory, pseudopotentials, with plane waves or wavelets as basis functions. . Reasons for new version: . Since 2009, the abinit-5.7.4 version of the code has considerably evolved and is not yet up to date. The abinit- 7.10.5 version contains new physical and technical features that allow electronic structure calculations impossible to carry out in the previous versions. . Summary of revisions: . •new physical features: quantum effects for the nuclei treated by the Path-integral Molecular Dynamics; finding transition states using image dynamics (NEB or string methods); two component DFT for electron-positron annihilation; linear response in a Projector Augmented-Wave approach -PAW-, electron-phonon interactions and temperature dependence of the gap; Bethe Salpeter Equation -BSE-; Dynamical Mean Field Theory (DMFT).•new technical features: development of a PAW approach for a wavelet basis; parallelisation of the code on more than 10,000 processors; new build system.•new features in the ABINIT package: tests; test farm; new tutorials; new pseudopotentials and PAW atomic data tables; GUI and postprocessing tools like the AbiPy and APPA libraries. . Running time: . It is difficult to answer to the question as the use of ABINIT is very large. On one hand, ABINIT can run on 10,000 processors for hours to perform quantum molecular dynamics on large systems. On the other hand, tutorials for students can be performed on a laptop within a few minutes. . References: . 1 http://www.gnu.org/copyleft/gpl.txt 2 http://bigdft.org 3 http://www.etsf.eu/fileformats 4 http://www.tddft.org/programs/octopus/wiki/index.php/Libxc 5 http://www.unidata.ucar.edu/software/netcdf 6 https://en.wikipedia.org/wiki/Message_Passing_Interface 7 http://www.wannier.org 8M. Frigo and S.G. Johnson, Proceedings of the IEEE, 93, 216-231 (2005). . .
Ämnesord
- NATURVETENSKAP -- Data- och informationsvetenskap -- Datorteknik (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Computer Engineering (hsv//eng)
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
Nyckelord
- Density Functional Theory
- Electronic structure
- First-principles calculation
- Many-Body Perturbation Theory
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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Till lärosätets databas
- Av författaren/redakt...
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Gonze, X.
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Jollet, F.
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Abreu Araujo, F.
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Adams, D.
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Amadon, B.
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Applencourt, T.
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visa fler...
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Audouze, C.
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Beuken, J. M.
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Bieder, J.
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Bokhanchuk, A.
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Bousquet, E.
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Bruneval, F.
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Caliste, D.
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Côté, M.
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Dahm, F.
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Da Pieve, F.
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Delaveau, M.
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Di Gennaro, M.
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Dorado, B.
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Espejo, C.
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Geneste, G.
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Genovese, L.
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Gerossier, A.
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Giantomassi, M.
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Gillet, Y.
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Hamann, D. R.
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He, L.
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Jomard, G.
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Laflamme Janssen ...
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Le Roux, S.
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Levitt, A.
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Lherbier, A.
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Liu, F.
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Lukačević, I.
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Martin, A.
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Martins, C.
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Oliveira, M. J T
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Poncé, S.
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Pouillon, Y.
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Rangel, T.
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Rignanese, G. M.
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Romero, A. H.
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Rousseau, B.
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Rubel, O.
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Shukri, A. A.
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Stankovski, M.
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Torrent, M.
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Van Setten, M. J ...
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Van Troeye, B.
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Verstraete, M. J ...
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Waroquiers, D.
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Wiktor, J.
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Xu, B.
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Zhou, A.
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Zwanziger, J. W.
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NATURVETENSKAP
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och Fysik
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