Difference between revisions of "Software:abinit"
From CAC Wiki
(Created page with "== Abinit == {| style="border-spacing: 8px;" ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems ma...") |
|||
| Line 1: | Line 1: | ||
== Abinit == | == Abinit == | ||
{| style="border-spacing: 8px;" | {| style="border-spacing: 8px;" | ||
| + | | valign="top" width="50%" style="padding:1em; border:1px solid #aaaaaa; background-color:#e1eaf1; border-radius:7px" | | ||
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). | 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). | ||
* '''Current Version''': 6.12.3 | * '''Current Version''': 6.12.3 | ||
Latest revision as of 19:37, 30 May 2016
Abinit
|
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).
|
