Assessment of long-range-corrected exchange-correlation kernels for solids: accurate exciton binding energies via an empirically scaled Bootstrap kernel

Abstract

In time-dependent density-functional theory, a family of exchange-correlation kernels, known as long-range-corrected (LRC) kernels, have shown promise in the calculation of excitonic effects in solids. We perform a systematic assessment of existing static LRC kernels (empirical LRC, Bootstrap, and jellium-with-a-gap model) for a range of semiconductors and insulators, focusing on optical spectra and exciton binding energies. We find that no LRC kernel is capable of simultaneously producing good optical spectra and quantitatively accurate exciton binding energies for both semiconductors and insulators. We propose a simple and universal, empirically scaled Bootstrap kernel which yields accurate exciton binding energies for all materials under consideration, with low computational cost.

References in corpus (7)

• Direct Measurement of the Exciton Binding Energy and Effective Masses for Charge carriers in an Organic-Inorganic Tri-halide Perovskite
• Solid-state optical absorption from optimally-tuned time-dependent range-separated hybrid density functional theory
• Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme
• Efficient ab initio calculations of bound and continuum excitons
• Simple dynamic exchange-correlation kernel of the uniform electron gas
• Excitonic effects in time-dependent density-functional theory: An analytically solvable model
• Fully parameter-free calculation of optical spectra for insulators, semiconductors and metals from a simple polarization functional

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• 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
• Dynamics of optical excitations in a Fe/MgO(001) heterostructure from time-dependent density functional theory
• Including many-body effects into the Wannier-interpolated quadratic photoresponse tensor
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• Wigner-Seitz truncated TDDFT approach for the calculation of exciton binding energies in solids
• Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids