"Optical properties of solids applying time-dependent density functional theory with jellium-with-gap-model exchange-correlation kernels"

Who: Aleksandr Terentjev, Theory Group

Place: nanoGUNE seminar room, Tolosa Hiribidea 76, Donostia - San Sebastian

Date: Monday, 5 November 2018, 11:00

In the solid state physics, one of the most important effects in the absorption spectrum are the excitonic effects or the electron-hole interactions. Many Body Perturbation Theory (e. g. BSE) takes into account the electron-hole interactions and gives good agreement with experiment but numerically impracticable for complex systems. From other side there is interest to develop the methods that account for the electron-hole interactions in the framework of Time-Dependent Density Functional Theory (TDDFT) that have a low computational cost. In the present talk I will present the TDDFT exchange-correlation kernels based on the jellium-with-gap model (JGM). We will consider three kernels: original JGM, simplified JGMs and kernel with the gradient of the density JGM-G. All the JGM kernels are able to reproduce excitonic effects and give good agreement with experiment for a large variety of bulk materials: low- and medium bandgap semiconductors, wide band gap semiconductors and insulators. These kernels can be easily implemented in any solid state code and with a low computational cost.

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