Ab Initio Materials Science with FHI-aims. – Accurate, scalable electronic structure theory for materials and molecules.

Electronic Structure Theory that Works.

FHI-aims is a powerful, highly accurate all-electron electronic structure package for simulations of molecules, nanostructures, surfaces, and solids in chemistry and materials science. It features excellent scalability up to very large systems (thousands of atoms), from small computers up to the largest available high-performance computing systems available today. FHI-aims has been used for cutting-edge science in hundreds of publications since its first public release in 2009. It is a community-driven academic code with a development model that rests on the past and ongoing contributions of over 100 individuals in academia and in industry around the globe.

Accurate Quantum-Mechanics Based Theory.

The primary production method in FHI-aims is density-functional theory (DFT), including hybrid functionals (HSE06) and advanced many-body dispersion approaches to incorporate van der Waals type interactions. Many-body perturbation theory building on the random-phase approximation and the GW approach for charged excitations are also available. The code is based on highly accurate numeric atom-centered basis sets, enabling simulations that can be seamlessly adjusted from fast qualitative to meV-level total energy accuracy (DFT), and that can seamlessly handle the entire periodic table (light to very heavy elements, including scalar relativity and spin-orbit coupling).

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