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Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2013

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

Résumé

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.

Dates et versions

hal-00951400 , version 1 (24-02-2014)

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Paolo E. Trevisanutto, Aleksandrs Terentjevs, Lucian A. Constantin, Valerio Olevano, Fabio Della Sala. Optical spectra of solids obtained by time-dependent density-functional theory with the jellium-with-gap model exchange-correlation kernel. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2013, 87 (20), pp.205143. ⟨10.1103/PhysRevB.87.205143⟩. ⟨hal-00951400⟩

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