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
scite shows how a scientific paper has been cited by providing the context of the citation, a classification describing whether it supports, mentions, or contrasts the cited claim, and a label indicating in which section the citation was made.
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