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Excitonic effects in solids described by time-dependent density functional theory

Abstract : Starting from the many-body Bethe-Salpeter equation we derive an exchange-correlation kernel $f_{xc}$ that reproduces excitonic effects in bulk materials within time-dependent density functional theory. The resulting $f_{xc}$ accounts for both self-energy corrections and the electron-hole interaction. It is {\em static}, {\em non-local} and has a long-range Coulomb tail. Taking the example of bulk silicon, we show that the $- \alpha / q^2$ divergency is crucial and can, in the case of continuum excitons, even be sufficient for reproducing the excitonic effects and yielding excellent agreement between the calculated and the experimental absorption spectrum.
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https://hal.archives-ouvertes.fr/hal-00122419
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Submitted on : Monday, January 1, 2007 - 12:14:44 PM
Last modification on : Friday, July 31, 2020 - 9:24:08 AM

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Lucia Reining, Valério Olevano, Angel Rubio, Giovanni Onida. Excitonic effects in solids described by time-dependent density functional theory. Physical Review Letters, American Physical Society, 2002, 88, pp.066404. ⟨hal-00122419⟩

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