ABINIT: First-principles approach to material and nanosystem properties

Published: 1 January 2009| Version 1 | DOI: 10.17632/vtmjtsz9mb.1
X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Côté, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D.R. 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


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract ABINIT [http://www.abinit.org] allows one to study, from first-principles, systems made of electrons 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. ... Title of program: ABINIT Catalogue Id: AEEU_v1_0 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, ... Versions of this program held in the CPC repository in Mendeley Data AEEU_v1_0; ABINIT; 10.1016/j.cpc.2009.07.007 AEEU_v2_0; ABINIT; 10.1016/j.cpc.2016.04.003



Surface Science, Condensed Matter Physics, Computational Physics