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[Licence| Download | New Version Template] aeeu_v1_0.tar.gz(31565 Kbytes)
Manuscript Title: ABINIT : first-principles approach to material and nanosystem properties.
Authors: X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M. J. Verstraete, G. Zerah, J.W. Zwanziger
Program title: ABINIT
Catalogue identifier: AEEU_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 180(2009)2582
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 vectorised 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.
Keywords: first-principles calculation, electronic structure, density-functional theory, many-body perturbation theory.
PACS: 70, 71.15.-m, 77, 78.
Classification: 7.3, 7.8.

External routines: (all optional) BigDFT[3], ETSF IO[4], libxc [5], NetCDF [6], MPI [7], Wannier90[8].

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, ...

Solution method:
Software application based on Density Functional Theory and Many-Body Perturbation Theory, pseudopotentials, with plane waves, 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.

[1] http://www.abinit.org
[2] http://www.gnu.org/copyleft/gpl.txt
[3] http://inac.cea.fr/L Sim/BigDFT
[4] http://etsf.eu/index.php?page=standardization
[5] http://www.tddft.org/programs/octopus/wiki/index.php/Libxc
[6] http://www.unidata.ucar.edu/software/netcdf
[7] http://en.wikipedia.org/wiki/Message Passing Interface
[8] http://www.wannier.org