My watch list
my.chemeurope.com  
Login  

ABINIT



ABINIT [1][2] is a free software package for physicists, distributed under the GNU General Public License, whose main program allows the total energy, charge density, and electronic structure of systems made of electrons and nuclei (molecules and periodic/crystalline solids) to be calculated within Density Functional Theory (DFT), using pseudopotentials, and a plane wave basis.

Additional recommended knowledge

ABINIT also includes options to

  • optimize the geometry according to the DFT forces and stresses;
  • perform molecular dynamics simulations using these forces; and
  • generate dynamical matrices, Born effective charges, and dielectric tensors.

Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation). In addition to the main ABINIT code, different utility programs are also provided.

See also

Free software Portal

References

  1. ^ X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J.-Y. Raty, and D.C. Allan, Comput. Mat. Science 25, 478 (2002)
  2. ^ X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R.W. Godby, G. Onida, D.R. Hamann, and D.C. Allan, Z. Kristallogr. 220, 558 (2005)
 
This article is licensed under the GNU Free Documentation License. It uses material from the Wikipedia article "ABINIT". A list of authors is available in Wikipedia.
Your browser is not current. Microsoft Internet Explorer 6.0 does not support some functions on Chemie.DE