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

Abstract

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.

5 pages, 3 figures, 1 table

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Cited by in corpus (25)

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• Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-the renormalized ALDA and electron gas kernels
• Non-local kinetic energy functional from the Jellium-with-gap model: applications to Orbital-Free Density Functional Theory
• Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels
• Assessment of long-range-corrected exchange-correlation kernels for solids: accurate exciton binding energies via an empirically scaled Bootstrap kernel
• Fully parameter-free calculation of optical spectra for insulators, semiconductors and metals from a simple polarization functional
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• Non-local and non-adiabatic effects in the charge-density response of solids: a time-dependent density functional approach
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• Accurate optical spectra of solids from pure time-dependent density-functional theory
• Emerging giant resonant exciton induced by Ta-substitution in anatase TiO${}_2$: a tunable correlation effect
• A Snapshot of Time-Dependent Density-Functional Theory
• Why history matters: ab initio rederivation of Fresnel equations confirms microscopic theory of refractive index
• Accurate and efficient prediction of the band gaps and optical spectra of chalcopyrite semiconductors from a non-empirical range-separated dielectric-dependent hybrid: Comparison with many-body perturbation theory
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• Optical spectra of 2D monolayers from time-dependent density functional theory
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• First-principles study of excitons in the optical spectra of silver chloride
• Excited States of the Uniform Electron Gas
• Progress towards understanding ultranonlocality through the wavevector and frequency dependence of approximate exchange-correlation kernels
• Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids
• Nonadiabatic time-dependent density-functional theory at the cost of adiabatic local density approximation