"Optical properties of solids applying timedependent density functional theory with jelliumwithgapmodel exchangecorrelation 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 electronhole interactions. Many Body Perturbation Theory (e. g. BSE) takes into account the electronhole 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 electronhole interactions in the framework of TimeDependent Density Functional Theory (TDDFT) that have a low computational cost. In the present talk I will present the TDDFT exchangecorrelation kernels based on the jelliumwithgap model (JGM). We will consider three kernels: original JGM, simplified JGMs and kernel with the gradient of the density JGMG. 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.
