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Welcome to the FHI-aims Tutorials Overview Page!

Please use this site to navigate through the available FHI-aims tutorials.

  • Basics of Running FHI-aims

    Learn about running FHI-aims for molecules (spin-unpolarized/-polarized) and solids. The syntax of the input files and the structure of the output files is explained. Find out how to request a structure optimization and to request the calculation of band structure and DOS for solids.

  • Symmetry for Solids

    Short tutorial about symmetry-use in solids.

  • FHI-aims for Transition Metal Oxides

    A special tutorial about the intricacies of spin-polarized solids from the material class of the transition metal oxides (here: Fe2O3) and how to construct cluster and simulate transition metal oxides clusters. Learn especially about the importance of charge- and spin- initialization.

  • RPA, GW, and BSE for Molecules and Solids

    This tutorial focuses on many-body perturbation theory methods "beyond DFT" in FHI-aims. In particular, three main approaches are discussed: (1) The GW approximation for quasiparticle properties (i.e., charged excitations such as "electrons" and "holes" in semiconductors); (2) the random-phase approximation (RPA) to electron correlation energies, for total energies; and (3) the Bethe-Salpeter equation (BSE) based on GW, for neutral (e.g., optical) excitation energies (in FHI-aims, currently available for non-periodic simulations of molecules).

Other tutorials will appear at this page over time. We also note that further tutorials related to earlier versions of FHI-aims are available from past Hands-On workshop sites, e.g., the Hands-on DFT and Beyond workshop 2019.