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
- Professional Graphical User Interface available through QuantumWise http://www.quantumwise.com/products/fhi-aims
Hands-on Workshop Density-Functional Theory and Beyond: Accuracy, Efficiency and Reproducibility in Computational Materials Science
Berlin, Germany, July 31 to August 11, 2017
- October 23, 2016: A minor update release "160328_3" is available in aimsclub.
- Density Functional Theory and Beyond with Numeric Atom-Centered Orbitals
Munich, July 20-22, 2016,
FHI-aims Developers' and Users' Meeting
Organized by Fritz Haber Institute, Duke University, Technical University of Munich, and CECAM-mm1p at Technical University Munich
The purpose of this meeting is to discuss and advance methods and algorithms that build on this particularly simple yet accurate form of basis sets.
March 31, 2016: The new stable FHI-aims release "160328" is available.
We thank all the contributors who made this release possible
(41 since the last
- March 25, 2016: FHI-aims was part of the "Delta project" ,
comparing the accuracy of
a wide range of electronic structure codes for equations of state of 71 elemental solids,
demonstrating the benchmark quality accuracy of FHI-aims. The results of this study were recently