ABINIT software free download is a suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory (DFT). you can build up to advanced applications with perturbation theories based on DFT, and many-body Green’s functions (GW and DMFT).
ABINIT can calculate molecules, nanostructures and solids with any chemical composition, and comes with several complete and robust tables of atomic potentials.
On-line tutorials are available for the main features of the code, and several schools and workshops are organized each year.
Key features of ABINIT software
- Analysis/postprocessing tools
- physical properties (e.g. positron)
- Electronic properties and analysis tools (DOS, STM, Wannier, band plotting and interpolating…)
- Second-principles calculations with MULTIBINIT: handling millions of atoms with first-principles accuracy
- Excited state calculations, and frequency-dependent electronic and optical properties
- Adiabatic response properties (phonons, low-frequency dielectric, Raman, elasticity, temperature dependence …)
- Correlated electrons
- Molecular dynamics, geometry optimization, transition paths
- and more
