Article (Scientific journals)
ABINIT: First-principles approach to material and nanosystem properties
Gonze, X.; Amadon, B.; Anglade, P.-M. et al.
2009In Computer Physics Communications, 180, p. 2582-2615
Peer Reviewed verified by ORBi
 

Files


Full Text
2009-CPC180-2582.pdf
Publisher postprint (2.2 MB)
Request a copy

All documents in ORBi are protected by a user license.

Send to



Details



Keywords :
First-principles calculation; Electronic structure; Density-Functional Theory; Many-Body Perturbation Theory
Abstract :
[en] ABINIT allows one to study, from first-principles, systems made of lectrons 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 exhustive account of the capabilities of ABINIT. It should be helpful to scienttists that are not familirized 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, advance, developments of ABINIT, with adequate references to the underlying theory, as well as the relevant input variables, tests and, if available, ABINIT tutorials.
Disciplines :
Physics
Author, co-author :
Gonze, X.
Amadon, B.
Anglade, P.-M.
Beuken, J.-M.
Bottin, F.
Boulanger, P.
Bruneval, F.
Caliste, D.
Caracas, R.
Côté, M.
Deutsch, T.
Genovese, L.
Ghosez, Philippe  ;  Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Giantomassi, M.
Goedecker, S.
Hamann, D. R.
Hermet, P.
Jollet, F.
Jomard, G.
Leroux, S.
Mancini, M.
Mazevet, S.
Oliveira, M. J. T.
Onida, G.
Pouillon, Y.
Rangel, T.
Rignanese, G.-M.
Sangalli, D.
Shaltaf, R.
Torrent, M.
Verstraete, Matthieu  ;  Université de Liège - ULiège > Département de physique > Physique des matériaux et nanostructures
Zerah, G.
Zwanziger, J. W.
More authors (23 more) Less
Language :
English
Title :
ABINIT: First-principles approach to material and nanosystem properties
Publication date :
2009
Journal title :
Computer Physics Communications
ISSN :
0010-4655
eISSN :
1879-2944
Publisher :
Elsevier Science, Amsterdam, Netherlands
Volume :
180
Pages :
2582-2615
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBi :
since 25 January 2010

Statistics


Number of views
384 (14 by ULiège)
Number of downloads
7 (3 by ULiège)

Scopus citations®
 
2267
Scopus citations®
without self-citations
1967
OpenCitations
 
2118

Bibliography


Similar publications



Contact ORBi