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 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:


  • 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.
  • 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 advanced electronic structure and molecular dynamics methods
    Peking University, Beijing, China, July 30 - August 10, 2018
  • 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!

  • 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).