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arxiv: 1210.7149 · v1 · pith:5TSDV6HJnew · submitted 2012-10-26 · ❄️ cond-mat.other · cond-mat.mtrl-sci· cond-mat.str-el

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

classification ❄️ cond-mat.other cond-mat.mtrl-scicond-mat.str-el
keywords kerneldensity-functionalexchange-correlationjellium-with-gapmodelspectratd-dfttheory
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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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