FHI-aims: Full-Potential, All-Electron Electronic Structure Theory with Numeric Atom-Centered Basis Functions
Methods and code development · Fritz-Haber-Institut der Max-Planck-Gesellschaft · Theory Department

Welcome to the Fritz Haber Institute ab initio molecular simulations package.

FHI-aims is an efficient, accurate all-electron, full-potential electronic structure code package for computational molecular and materials science (non-periodic and periodic systems). The code supports DFT (semilocal and hybrid) and many-body perturbation theory. FHI-aims is particularly efficient for molecular systems and nanostructures, while maintaining high numerical accuracy for all production tasks. Production calculations handle up to several thousand atoms and can efficiently use (ten) thousands of cores.

FHI-aims is developed by an active, globally distributed community, including significant developments at FHI, Duke University, TU Munich, USTC Hefei, Aalto University, University of Luxembourg, TU Graz, Cardiff University and many other institutions.

Specific functionality includes:
  • 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
  • FHI-aims' file formats are supported by the NOMAD repository, including data storage for 10 years, a citable Digital Object Indentifier (doi) for data sets, etc.


  • March 04, 2021: A new major release "210226" is now available in the aimsclub. Significant updates since the last major release in 2020 and a huge thank you to all contributors!
  • April 17, 2020: A new minor release "200112_2" is now available in aimsclub (including some bug fixes for GPU code).
  • March 2, 2020: A new minor release "200112_1" is now available in aimsclub.
    Includes some bug fixes for projected density of states and improvements in the BSE code part (see CHANGELOG for detailed descritpion).
  • January 14, 2020: A new major release "200112" is now available in aimsclub. Significant updates across the board and a huge thank you to all contributors since the last major release in 2017!
  • Hands-on DFT and beyond: High-throughput screening and big-data analytics, towards exascale computational materials science
    University of Barcelona, Barcelona, Spain, August 26 - September 6, 2019
    Open for registration and abstract submission! Please visit:
  • December 12, 2018: The transition to our new FHI-aims gitlab server was successful and we now have a shiny new development infrastructure. The gitlab server and our slack channel are the fastest ways to reach other users and developers of FHI-aims. As always, every user of FHI-aims is welcome in these places - they're already very actively used. Please join us there.
  • October 25, 2018: We are planning to complete the transition from our old git server to the new gitlab server by 6th November. After 6th November you will not be able to pull from and push to the old git server. Please find some important notes here.
  • February 10, 2018: A new update release "171221_1" is now available in aimsclub. Thank you to everyone whose feedback and contributions made this update happen.
  • December 23, 2017: A new major release "171221" is now available in aimsclub. Significant updates across the board and a huge thank you to over 45 individual contributors since the last major release in 2016!

  • FHI-aims Users' and Developers' workshop "Electronic Structure Theory with Numeric Atom-Centered Basis Functions"
    Technical University of Munich, July 9-11, 2018
    This workshop is for anyone with an interest in advanced electronic structure methods based on numeric atom-centered basis functions and their applications. More information will follow shortly.
  • Hands-on DFT and beyond: Sino-German summer school on the frontiers of advance electronic structure and molecular dynamics methods
    Peking University, Beijing, China, July 30 - August 10, 2018
  • 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
    http://th.fhi-berlin.mpg.de/meetings/FHI-aims-2016 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 stable release!).
  • 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 published in (Science Magazine).