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package for electronic structure calculations

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 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, different utility programs are provided.

This package contains the executables needed to perform calculations (however, pseudopotentials are not supplied). For a set of pseudopotentials, install the abinit-data package.


LicenseVerified byVerified onNotes
OtherDebian: Andreas Tille <tille@debian.org>3 September 2014
License: lppl

LPPL This work may be distributed and/or modified under the conditions of the LaTeX Project Public License, either version 1.3 of this license or (at your option) any later version. The latest version of this license is in http://www.latex- project.org/lppl.txt and version 1.3 or later is part of all

distributions of LaTeX version 2003/12/01 or later.
OtherDebian: Andreas Tille <tille@debian.org>3 September 2014
License: gpl3+

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Date 2015-07-17
Source Debian
Source link http://packages.debian.org/sid/abinit


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