ABINIT is a package whose main program allows one to find the total energy,
charge density and electronic structure of systems made of electrons and nuclei
(molecules and periodic solids) within Density Functional Theory (DFT), using
pseudopotentials and a planewave or wavelet basis. ABINIT also includes options
to optimize the geometry according to the DFT forces and stresses, or to perform
molecular dynamics simulations using these forces, or to generate dynamical
matrices, Born effective charges, and dielectric tensors, based on
Density-Functional Perturbation Theory, and many more properties. Excited states
can be computed within the Many-Body Perturbation Theory (the GW approximation
and the Bethe-Salpeter equation), and Time-Dependent Density Functional Theory
(for molecules). In addition to the main ABINIT code, different utility programs
are provided.

WWW: https://www.abinit.org