Seguimi in Twitter Seguimi in Facebook Seguimi in Pinterest Seguimi in LinkedIn Seguimi in Google+ Seguimi  in Stumbleupon seguimi  in instagram Sottoscrivi il feed
Blender, graphic, software, open source, Linux LibreOffice, open source, openoffice Gimp, graphic, software, open source, Linux kernel, Linux, software, open source Linux, distributions, Ubuntu, Linux Mint, Fedora, Mandriva Jamin, gpl, library, open source matroska, multimedia, container, linux pcman, file manager, linux LuninuX, distribition, Linux, open source Linux, infographic, history
Home » , , , » ABINIT is an open-source suite of programs for materials science, distributed under the GNU General Public License.

ABINIT is an open-source suite of programs for materials science, distributed under the GNU General Public License.

abinitABINIT 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 is developed collaboratively by researchers throughout the world.

A web-based easy-to-use graphical version, which includes access to a limited set of ABINIT's full functionality, is available for free use through the nanohub. 

ABINIT 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.
In addition to computing the electronic ground state of materials, ABINIT implements density functional perturbation theory to compute response functions including
    Dielectric response
    Born effective charges and IR oscillator strength tensor
    Response to strain and elastic properties
    Nonlinear responses, including piezoelectric response, Raman cross sections, and electro-optic response.
ABINIT can also compute excited state properties via
    time-dependent density functional theory
    many-body perturbation theory, using the GW approximation and Bethe-Salpeter equation.
ABINIT is a project that favours development and collaboration (short presentation of the ABINIT project - 10 pages in pdf).









Custom Search
Adserver                   610x250
If you liked this article, subscribe to the feed by clicking the image below to keep informed about new contents of the blog:

0 commenti:

Post a Comment

Random Posts

My Blog List

Recent Posts

Recent Posts Widget

Popular Posts




Images Photo Gallery

page counter Mi Ping en TotalPing.com
Copyright © 2014 Linuxlandit & The Conqueror Penguin