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

Stable Features at a glance:

FHI-aims is an all-electron electronic structure code based on numeric atom-centered orbitals.

It enables first-principles simulations with very high numerical accuracy for production calculations, with excellent scalability up to very large system sizes (thousands of atoms) and up to very large, massively parallel supercomputers (ten thousands of CPU cores).

Broad accuracy on par with the best available benchmarks is demonstrated, for example, in
Science 351 (2016), DOI: 10.1126/science.aad3000,
J. Phys. Chem. Lett. 8, 1449-1457 (2017) and
Phys. Rev. Materials 1, 033803 (2017).

Scalability to very large systems is demonstrated, for example, in
J. Phys.: Condens. Matter 26, 213201 (2014),
Phys. Rev. Lett. 111, 065502 (2013) and
Comp. Phys. Commun. 192, 60-69 (2015).

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

We here provide a list of some of the functionality that is now available. If a specific item is missing that should be here, or if you would like to know about a specific (future) item, feel free to ask us directly.

Physical functionality: Practical handling: Available exchange-correlation treatments: Performance: