Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals

Abstract

Using both time-dependent density functional theory (TDDFT) and the ``single-shot" $GW$ plus Bethe-Salpeter equation ($GW$-BSE) approach, we compute optical band gaps and optical absorption spectra from first principles for eight common binary and ternary closed-shell metal oxides (MgO, Al${}_2$O${}_3$, CaO, TiO${}_2$, Cu${}_2$O, ZnO, BaSnO${}_3$, and BiVO${}_4$), based on the non-empirical Wannier-localized optimally-tuned screened range-separated hybrid functional. Overall, we find excellent agreement between our TDDFT and $GW$-BSE results and experiment, with a mean absolute error less than 0.4 eV, including for Cu${}_2$O and ZnO, traditionally considered to be challenging for both methods.

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Cited by in corpus (6)

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• Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional
• Compressing Hamiltonians with ab initio downfolding for simulating strongly-correlated materials on quantum computers
• Foundations of the ionization potential condition for localized electron removal in density functional theory
• Many-body perturbation theory with hybrid density functional theory starting points accelerated by adaptively compressed exchange
• Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: absorption spectra and spatial descriptors