| Name : abinit
| |
| Version : 4.6.5
| Vendor : ALT Linux Team
|
| Release : alt1
| Date : 2006-07-11 06:48:34
|
| Group : Sciences/Chemistry
| Source RPM : abinit-4.6.5-alt1.src.rpm
|
| Size : 74.79 MB
| |
| Packager : Andrey Khavryuchenko < akhavr_altlinux_org>
| |
| Summary : Computational Chemistry DFT program
|
Description :
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.
|
