Skip to content


Beside the references from the first tutorial about the basics of FHI-aims, a lot of effort has been invested to also move forward with the beyond-DFT part of FHI-aims. Here is a short list of publications of the implementations that have been referenced in this tutorial:

  • Basics of handling the two-electron Coulomb operator for exact exchange and correlated methods (GW, RPA) in FHI-aims:

Xinguo Ren, Patrick Rinke, Volker Blum, J├╝rgen Wieferink, Alex Tkatchenko, Andrea Sanfilippo, Karsten Reuter, and Matthias Scheffler, Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and GW with numeric atom-centered orbital basis functions. New Journal of Physics 14, 053020 (2012).

  • Periodic GW for quasiparticle excitations:

Xinguo Ren, Florian Merz, Hong Jiang, Yi Yao, Markus Rampp, Hermann Lederer, Volker Blum and Matthias Scheffler. All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: algorithm and benchmarks. Physical Review Materials 5, 013807 (2021).

  • Bethe-Salpeter Equation for neutral excitations in molecules:

Chi Liu, Jan Kloppenburg, Yi Yao, Xinguo Ren, Heiko Appel, Yosuke Kanai, Volker Blum. All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals. The Journal of Chemical Physics, 152, 044105 (2020).

  • Valence Correlation-consistent NAOs:

Zhang, Igor Ying, et al. "Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar." New Journal of Physics 15.12 (2013): 123033.