Registered 2007-06-20 by Abinit Maintainers

The Abinit package simulates the atomic-scale properties of matter, including molecules, nanosystems, and minerals. It relies upon the laws of quantum mechanics and electromagnetism, without using adjustable parameters.

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 plane-wave 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. 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, various utility programs are provided.

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Fortran 90, C, C++, Python, Perl

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