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

CIC nanoGUNE Seminars

Speaker

Aleksandr Terentjev, Theory Group

When

2018/11/05
12:00

Place

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

Add to calendar

iCal

Subscribe to Newsletter

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.