Idioma:

Recent developments in the ABINIT software package

Gonze, X. ; Jollet, F. ; Abreu Araujo, F. ; Adams, D. ; Amadon, B. ; Applencourt, T. ; Audouze, C. ; Beuken, J.-M. ; Bieder, J. ; Bokhanchuk, A. ; Bousquet, E. ; Bruneval, F. ; Caliste, D. ; Côté, M. ; Dahm, F. ; Da Pieve, F. ; Delaveau, M. ; Di Gennaro, M. ; Dorado, B. ; Espejo, C. ; Geneste, G. ; Genovese, L. ; Gerossier, A. ; Giantomassi, M. ; Gillet, Y. ; Hamann, D.R. ; He, L. ; Jomard, G. ; Laflamme Janssen, J. ; Le Roux, S. ; Levitt, A. ; Lherbier, A. ; Liu, F. ; Lukačević, I. ; Martin, A. ; Martins, C. ; Oliveira, M.J.T. ; Poncé, S. ; Pouillon, Y. ; Rangel, T. ; Rignanese, G.-M. ; Romero, A.H. ; Rousseau, B. ; Rubel, O. ; Shukri, A.A. ; Stankovski, M. ; Torrent, M. ; Van Setten, M.J. ; Van Troeye, B. ; Verstraete, M.J. ; Waroquiers, D. ; Wiktor, J. ; Xu, B. ; Zhou, A. ; Zwanziger, J.W.

Computer physics communications, 2016-08, Vol.205, p.106-131 [Revista revisada por pares]

Elsevier B.V

Texto completo disponible

Citas Citado por

Acciones

Título:
Recent developments in the ABINIT software package
Autor: Gonze, X. ; Jollet, F. ; Abreu Araujo, F. ; Adams, D. ; Amadon, B. ; Applencourt, T. ; Audouze, C. ; Beuken, J.-M. ; Bieder, J. ; Bokhanchuk, A. ; Bousquet, E. ; Bruneval, F. ; Caliste, D. ; Côté, M. ; Dahm, F. ; Da Pieve, F. ; Delaveau, M. ; Di Gennaro, M. ; Dorado, B. ; Espejo, C. ; Geneste, G. ; Genovese, L. ; Gerossier, A. ; Giantomassi, M. ; Gillet, Y. ; Hamann, D.R. ; He, L. ; Jomard, G. ; Laflamme Janssen, J. ; Le Roux, S. ; Levitt, A. ; Lherbier, A. ; Liu, F. ; Lukačević, I. ; Martin, A. ; Martins, C. ; Oliveira, M.J.T. ; Poncé, S. ; Pouillon, Y. ; Rangel, T. ; Rignanese, G.-M. ; Romero, A.H. ; Rousseau, B. ; Rubel, O. ; Shukri, A.A. ; Stankovski, M. ; Torrent, M. ; Van Setten, M.J. ; Van Troeye, B. ; Verstraete, M.J. ; Waroquiers, D. ; Wiktor, J. ; Xu, B. ; Zhou, A. ; Zwanziger, J.W.
Materias: Annan fysik ; Computer and Information Science ; Computer Engineering ; Data- och informationsvetenskap (Datateknik) ; Datorteknik ; Density Functional Theory ; Dynamical systems ; Dynamics ; Electronic structure ; Field theory ; First-principles calculation ; Fysik ; Many-Body Perturbation Theory ; Mathematical analysis ; Mathematical models ; Natural Sciences ; Naturvetenskap ; Other Physics Topics ; Packages ; Physical Sciences ; Physical, chemical, mathematical & earth Sciences ; Physics ; Physique ; Physique, chimie, mathématiques & sciences de la terre ; Summaries
Es parte de: Computer physics communications, 2016-08, Vol.205, p.106-131
Notas: ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
scopus-id:2-s2.0-84966713040
Descripción: 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 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:1http://www.gnu.org/copyleft/gpl.txt2http://bigdft.org3http://www.etsf.eu/fileformats4http://www.tddft.org/programs/octopus/wiki/index.php/Libxc5http://www.unidata.ucar.edu/software/netcdf6https://en.wikipedia.org/wiki/Message_Passing_Interface7http://www.wannier.org8M. Frigo and S.G. Johnson, Proceedings of the IEEE, 93, 216–231 (2005).
Editor: Elsevier B.V
Idioma: Inglés

Enlaces

Volver a la lista de resultados

Anterior Resultado 6 Siguiente Ir a la siguiente página

Realización: Logos de Redes Sociales:

Recent developments in the ABINIT software package

Elsevier B.V

Buscando en bases de datos remotas, por favor espere