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| FHI-aims | |
|---|---|
| Name | FHI-aims |
| Developer | Institute for Computational Materials Science |
| Programming language | Fortran |
| Operating system | Linux |
| License | Various (academic, commercial) |
FHI-aims is an all-electron electronic structure package for atomistic simulations that targets first-principles calculations using numeric atom-centered orbitals. It provides tools for total-energy calculations, geometry optimization, and spectroscopy, integrating methods developed in computational materials science, condensed matter physics, and quantum chemistry. The codebase interrelates with numerous scientific projects and institutions and is used across research groups, national laboratories, and industrial consortia.
FHI-aims was developed within research environments such as the Fritz Haber Institute, Max Planck Society, Technical University of Munich, University of Vienna, Lawrence Berkeley National Laboratory, and Argonne National Laboratory, and has been applied alongside codes like VASP, Quantum ESPRESSO, GPAW, ABINIT, CP2K, NWChem, CASTEP, WIEN2k, SIESTA, ORCA, GROMACS, LAMMPS, LAMMPS–USER, Q-Chem, TURBOMOLE, MOLPRO, CRYSTAL, FHI-aims developers group, European XFEL, Oak Ridge National Laboratory, Jülich Research Centre, Lawrence Livermore National Laboratory, Brookhaven National Laboratory, Barcelona Supercomputing Center, Riken, CERN, Max Planck Institute for Solid State Research, Swiss Federal Institute of Technology Zurich, Cambridge University, Harvard University, MIT, Stanford University, Princeton University and Yale University in comparative studies.
The package implements all-electron treatments, advanced exchange-correlation functionals including hybrid functionals and van der Waals corrections, many-body perturbation theory approaches like GW, and time-dependent density functional theory for spectroscopy studies, interoperating with workflows that reference Nobel Prize in Chemistry, Dirac Equation, Hohenberg–Kohn Theorems, Kohn–Sham Equations, Perdew–Burke–Ernzerhof, Heyd–Scuseria–Ernzerhof, Møller–Plesset perturbation theory, Bethe–Salpeter Equation, GW Approximation, Random Phase Approximation, Casida Equation, Maxwell's Equations, Bloch's Theorem, Brillouin Zone, Born–Oppenheimer Approximation and McKelvey-style analyses. Core functionality supports geometry optimization, phonon calculations, vibrational analysis, and finite-temperature treatments utilized in collaborations with groups at Los Alamos National Laboratory, Sandia National Laboratories, Lawrence Livermore National Laboratory, and National Renewable Energy Laboratory.
FHI-aims uses numerical atom-centered orbitals with systematic basis-set hierarchies and integration grids, employing relativistic treatments such as scalar relativistic corrections and spin–orbit coupling for heavy elements studied in projects associated with Periodic Table, Mendeleev, Seaborg, Einstein, Heisenberg, Dirac, Pauli, Fermi, Bohr, Rutherford, Marie Curie and experimental campaigns at European Synchrotron Radiation Facility and Diamond Light Source. Implementations exploit parallelization strategies on architectures like Cray systems, IBM Blue Gene, Fugaku, Summit (supercomputer), Frontier (supercomputer), HPC, CUDA, OpenMP, MPI, and accelerators referenced in collaborations with NVIDIA, AMD, Intel, ARM, and Google cloud platforms.
The code emerged from collaborations among researchers linked to Fritz Haber Institute, Technical University of Munich, University of Vienna, Max Planck Society, and international partners including European Research Council grantees and consortiums involving DFG, ERC Advanced Grant recipients, and projects funded by agencies such as European Commission, U.S. Department of Energy, National Science Foundation, Japan Society for the Promotion of Science, and Swiss National Science Foundation. Licensing models have included academic licenses and commercial arrangements used by companies collaborating with BASF, Siemens, Shell, TotalEnergies, Bayer, ExxonMobil, IBM Research, Microsoft Research, Google Research, Siemens Healthineers, and Boeing for materials design, high-throughput screening, and property prediction.
Researchers use the package for studies of catalysts, batteries, solar cell materials, two-dimensional materials, surface science, adsorption, defects, and nanostructures, producing work associated with projects at CERN, European Space Agency, NASA, ESA, ITER, Helmholtz Association, Max Planck Institutes, Fraunhofer Society, Riken Center for Computational Science, Oak Ridge National Laboratory, Brookhaven National Laboratory, Los Alamos National Laboratory, Argonne National Laboratory, Lawrence Berkeley National Laboratory, Tokyo Institute of Technology, Seoul National University, Tsinghua University, Peking University, Indian Institute of Science, Indian Institutes of Technology, National University of Singapore, University of Tokyo, and industrial research centers like Dow Chemical Company and DuPont.
Benchmarking comparisons appear alongside results from VASP, Quantum ESPRESSO, WIEN2k, ELK (software), GPAW, ABINIT, NWChem, ORCA, TURBOMOLE, CRYSTAL, SIESTA, and CASTEP on test cases including bulk semiconductors, insulators, metals, and molecular systems, and in concert with experimental datasets from Advanced Photon Source, European Synchrotron Radiation Facility, Stanford Synchrotron Radiation Lightsource, MAX IV Laboratory, ISIS Neutron and Muon Source, and Oak Ridge National Laboratory's Spallation Neutron Source. Performance tuning has targeted scaling on HPC clusters and leadership-class machines like Summit (supercomputer), Fugaku, Frontier (supercomputer), and utilization in cloud environments provided by Amazon Web Services, Google Cloud Platform, and Microsoft Azure.
The package integrates with workflow managers and data infrastructures such as AiiDA, ASE (Atomic Simulation Environment), pymatgen, Materials Project, AFLOW, OQMD, NanoHUB, GitHub, GitLab, Jupyter Notebook, Globus, MPInterfaces, Custodian, FireWorks, Conda, Spack, Singularity, Docker, and visualization tools like VESTA, OVITO, ParaView, VMD (software), XCrySDen, Mayavi, gnome-terminal, Krita and workflow ecosystems at institutions such as Lawrence Berkeley National Laboratory and Argonne National Laboratory. Training and dissemination occur through schools and workshops organized by Psi-k, MaX (Materials at eXascale), CECAM, ICTP, SPS and annual meetings hosted at ICMS, EMPA, EPFL, ETH Zurich, Cambridge University Department of Chemistry, and other academic centers.
Category:Electronic structure software