ABINIT is a suite of programs for materials science, which implements density functional theory, using a plane wave basis set and pseudopotentials, to compute the electronic density and derived properties of materials ranging from molecules to surfaces to solids.
It 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, and pseudopotentials to describe core electrons. As an alternative to standard norm-conserving pseudopotentials, the projector augmented-wave method may be used. In addition to total energy, forces and stresses are also calculated so that geometry optimizations and ab initio molecular dynamics may be carried out. Materials that can be treated by ABINIT include insulators, metals, and magnetically ordered systems including Mott-Hubbard insulators.
|Licenses||GNU General Public License 3.0|
|Categories||Sample simulation Spectroscopies DFT/HFT Modelling Molecular Dynamics Computational Chemistry|
Installed on the central cluster. In order to run it, first:
|Documentation / Tutorials|
|Instruments||ID20 (ESRF) ID32 (ESRF)|