Single-layer monochalcogenides have recently attracted much attention in the scientific community for their strong non-linear response, in particular the second harmonic generation(SHG). The origin of this strong response is still debated. A strong mismatch exist between theory and experiments. In order to clarify this issue, in this work we performed first-principles calculation of linear and… Read More
The first draft of my thesis for the accreditation to direct research (Habilitation à Diriger des Recherches) is available online. The thesis covers my studies of the non-linear response in solids and nanostructures by means of real-time simulations. In the thesis I discuss how to couple electrons and external fields by means of Modern Theory… Read More
We present a new paper on Density Functional Polarization Theory (DFPT). This theory is an extension of Time-Dependent-DFT where the exchange correlation functional depends not only from the density but also from the polarization P. Thanks to this explicit dependence on P it is possible solve different problems of TD-DFT in periodic systems with a… Read More
My new talk for the GDR-Corr is available online. In this talk I will present our new (probably not so new now) approach to calculate non-linear response in extended systems within the GW plus Bethe-Salpeter equation. I put different references in the presentation that can be interesting for the reader.
We published a new paper on the second harmonic generation(SHG) in two-dimensional hexagonal crystals SiC, ZnO and GaN. The SHG is calculated within the so called GW plus Bethe-Salpter formalism, using a real-time implementation proposed by some of us. We found that these system present a large region with a strong SHG before the absorption… Read More