Optical properties of solids applying timedependent density functional theory with jelliumwithgapmodel exchangecorrelation 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
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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.