Main research topic: isolated low dimensional objects
My goal is to study electronic excitations of valence electrons, by simulating optical absorption and electron energy loss spectra, using ab initio calculations such as Density Functional Theory, Time-Dependent Density Functional Theory or Many body Perturbation theory.
More specifically, I focus on low dimensional materials, like 2D (for example graphene or surfaces), 1D (for instance nanotubes) or 0D (clusters).
Even if the periodicity is lost in at least one direction, the codes based on periodic boundary conditions are widely used to calculate properties of 2D and 1D objects, due to their numerical efficiency.
My recent work has been dedicated to the development of the relevant formalism to properly simulate the optical response of an isolated quasi-2D object. It is based on the Selected-G method to remove vacuum and the slab potential to isolate artificial replicas.