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3. Calculations with Periodic Systems: β-SiC

Core hole calculations for periodic systems introduce additional challenges, for example the core hole charge needs to be compensated which introduces finite size effects, and the core-hole localisation can be more difficult to achieve. There are some protocols to generate core hole calculations in periodic systems. If you are interested in following them, please refer to the following publications by J.M. Kahk et al.1, and J.M. Kahk and J. Lischner.2

Improvements to calculations of core-level spectra are currently in development within FHI-aims, so please watch this for updates.

References


  1. J. Matthias Kahk, Georg S. Michelitsch, Reinhard J. Maurer, Karsten Reuter, and Johannes Lischner J. Phys. Chem. Lett., 2021, 12, 9353-9359. https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c02380 

  2. J. Matthias Kahk and J. Lischner, J. Chem. Theory Comput., 2023, 19, 3276-3283. https://pubs.acs.org/doi/full/10.1021/acs.jctc.3c00121