FHI-aims

Abstract

"FHI-aims is an accurate all-electron, full-potential electronic structure code package for computational materials science, offering: Density functional theory (LDA, GGAs) 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 functionals (B3LYP, PBE0/PBEh, HSE); Approaches to van der Waals (Tkatchenko-Scheffler, vdW-DF); Many-body perturbation methods (currently non-periodic, for single-point geometries): MP2, RPA, renormalized second-order perturbation theory, G0W0, self-consistent GW, 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 at KIT) Seamlessly parallel from one up to (currently) (ten)thousands of CPUs" https://aimsclub.fhi-berlin.mpg.de/index.php