Welcome to the Fritz Haber Institute ab initio molecular simulations package.
FHI-aims is an accurate all-electron, full-potential electronic structure code package for computational materials science, offering:
- Density functional theory (LDA, GGA, and mGGAs) for isolated molecules and periodic systems (solids, surfaces, ...)
- Preconstructed hierarchical basis sets across the periodic table (elements 1-102) -
from fast qualitative up to meV-converged accuracy
- Hartree-Fock and hybrid density functionals - tested up to 1,000 atoms in a linear scaling implementation (B3LYP, PBE0/PBEh, HSE)
- Range-separated long-range corrected hybrid density functionals (lc_wPBEh)
- Approaches to van der Waals (Tkatchenko-Scheffler, vdW-DF, many-body dispersion (MBD))
- Many-body perturbation methods (currently non-periodic, for single-point geometries):
MP2, RPA, renormalized second-order perturbation theory, G0W0, self-consistent GW, GW+SOSEX self-energy, doubly-hybrid functionals, and more under development
- Structure optimization, ab initio molecular dynamics, infrastructure for vibrations and phonons, ...
- Molecular transport (including "aitranss" maintained by Evers group in Regensburg)
- Seamlessly parallel from one up to (currently) (ten)thousands of CPUs