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Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids

Abstract : The most accurate theoretical method to describe excitons is the solution of the Bethe-Salpeter equation in the GW approximation (GW-BSE). However, because of its computation cost time-dependent density functional theory (TDDFT) is becoming the alternative approach to GW-BSE to describe excitons in solids. Nowadays, the most efficient strategy to describe optical spectra of solids in TDDFT is to use long-range corrected exchange-correlation kernels on top of GW or scissor-corrected energies. In recent years, a different strategy based on range-separated hybrid functionals started to be developed in the framework of time-dependent generalised Kohn-Sham density functional theory (TDGKSDFT). Here, we compare the performance of long-range corrected kernels with range-separated hybrid functionals for the description of excitons in solids. This comparison has the purpose to weight the pros and cons of using range-separated hybrid functionals, giving new perspectives for theoretical developments of these functionals. We illustrate the comparison for the case of Si and LiF, representative of solid state excitons.
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Preprints, Working Papers, ...
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https://hal-cnrs.archives-ouvertes.fr/hal-03775538
Contributor : Valérie Véniard Connect in order to contact the contributor
Submitted on : Monday, September 12, 2022 - 4:42:08 PM
Last modification on : Tuesday, September 27, 2022 - 4:28:51 AM

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  • HAL Id : hal-03775538, version 1

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Rita Maji, Elena Degoli, Monica Calatayud, Valérie Véniard, Eleonora Luppi. Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids. 2022. ⟨hal-03775538⟩

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