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ABINIT

ABINIT is a free software package, distributed under the very liberal GNU General Public License, whose main program allows one to find the total energy, Current density, and Electron configuration of systems made of electrons and nucleus (molecules and Periodic table solids) within Density Functional Theory (DFT), using pseudopotentials, and a plane wave basis.

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 system matrix, Max Born effective Electric charge, and dielectric tensors.
  • Excited states can be computed within the Time-dependent density functional theory (for molecules), or within Many-body problem Perturbation theory (quantum mechanics) (the GW approximation). In addition to the main ABINIT code, different utility programs are also provided.

    =External links=

    *http://www.abinit.org