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

Young-Moo Byun and Carsten A. Ullrich
Phys. Rev. B 95, 205136 – Published 22 May 2017
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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 that yields accurate exciton binding energies for all materials under consideration, with low computational cost.

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  • Received 5 March 2017
  • Revised 26 April 2017

DOI:https://doi.org/10.1103/PhysRevB.95.205136

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Young-Moo Byun and Carsten A. Ullrich*

  • Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA

  • *ullrichc@missouri.edu

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Issue

Vol. 95, Iss. 20 — 15 May 2017

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