MS1P e.V.

Molecular Simulations from First Principles e.V.

FHI-aims: One-stop Solution for First-Principles Simulation of Molecules and Solids

MS1P is coordinating the development and licensing of the software package FHI-aims (Fritz Haber Institute ab initio materials simulations). The initial development of FHI-aims has been performed at the Fritz Haber Institute of the Max Planck Society. In recent years a wider community has been and continues to contribute to the further development of the FHI-aims source code. The Max Planck Society has transferred the right to use and exploit FHI-aims to MS1P.

The primary production method in FHI-aims is density functional theory. The software is also a flexible framework for advanced approaches to calculate ground- and excited-state properties. Current developments include hybrid functionals, Hartree-Fock and Møller- Plesset perturbation theory (MP2), QM/MM, and many-body perturbation theory (GW selfenergies). Due to the choice of atom-centered basis functions, both molecules and solids can be simulated with the software.

We offer two standard types of licenses in order to obtain FHI-aims source code:

  • Academic license: use of FHI-aims in an academic setting by a single research group (at a university, non-profit research labs, etc.)
  • Commercial license: use of FHI-aims in a non-academic setting, such as in companies.

Additionally, we provide also customized licenses for other cases. In any case please contact us for further information:

For more information about FHI-aims and how to obtain it please visit:


Page last modified on June 29, 2021, at 12:20 PM EST