ABINIT is an open-source suite of programs for materials science, distributed under the GNU General Public License.
[1][2][3][4][5] A web-based easy-to-use graphical version, which includes access to a limited set of ABINIT's full functionality, is available for free use through the nanohub.
ABINIT implements density functional theory by solving the Kohn–Sham equations describing the electrons in a material, expanded in a plane wave basis set and using a self-consistent conjugate gradient method to determine the energy minimum.
Computational efficiency is achieved through the use of fast Fourier transforms,[6] and pseudopotentials to describe core electrons.
In addition to total energy, forces and stresses are also calculated so that geometry optimizations and ab initio molecular dynamics may be carried out.