Implementation of techniques for computing optical properties in 0–3 dimensions, including a real-space cutoff, in ABINIT

We have implemented the calculation of optical matrix elements with and without the inclusion of a real-space cutoff in the open-source software package ABINIT. We have also included the possibility to add the contribution arising from the non-local term of the pseudopotential operator. The implementation has been tested successfully for atoms, bulk silicon, and an oxidized silicon surface.

Research highlights
► Implementation and application of optical spectra calculations to ABINIT.
► Optical spectra change significantly by using the real-space cutoff for extracting the surface contribution.
► Investigation of the effect of the non-local pseudopotential correction to independend-particle spectra.