Monday, October 29, 2012

1210.7149 (Paolo E. Trevisanutto et al.)

Optical spectra of solids obtained by time-dependent density-functional
theory with the jellium-with-gap model exchange-correlation kernel

Paolo E. Trevisanutto, Aleksandrs Terentjevs, Lucian A. Constantin, Valerio Olevano, Fabio Della Sala
Within the framework of ab initio time-dependent density-functional theory (TD-DFT), we propose a static approximation to the exchange-correlation kernel based on the jellium-with-gap model. This kernel accounts for electron-hole interactions and it is able to address both strongly bound excitons and weak excitonic effects. TD-DFT absorption spectra of several bulk materials (both semiconductor and insulators) are reproduced in very good agreement with the experiments and with a low computational cost.
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