Codes we contribute to

FHI-aims program package

FHI-aims is an all-electron electronic-structure package based numeric atom-centered orbitals. It is suitable for the simulation of molecular systems and materials. FHI-aims supports DFT and different many-body theories, e.g., MP2, RPA or GW. The code is designed for massively parallel execution, including also (partial) GPU support.

Our group contributes to the theoretical spectroscopy functionality of the code, in particular to the core-level GW and GW+BSE parts.

CP2K program package

Our current work and plans target contributions to the theoretical spectroscopy features within many-body theory.

CP2K is an opens source electronic structure code for atomistic simulation of a broad range of systems including liquids, molecules and materials. CP2K supports different levels of theory, DFT, TDDFT, MP2, RPA, semi-emperical methods, classical force fields and QM/MM. CP2K provides also different simulation modes such molecular dynamics, metadynamics, Monte Carlo and many more.

Previous contributions

  • Image-charge augmented QM/MM: Tutorial
  • Restrained electrostatic potential fitting (RESP) for periodic systems: Tutorial
  • Local resolution-of-the-identity scheme for DFT (LRIGPW): Tutorial
  • Solid harmonic Gaussian (SHG) integrals
  • Low-scaling GW