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Within the framework of time-dependent density-functional theory (TDDFT), wederive the dynamical linear response of LDA+U functional and benchmark it onNiO, a prototypical Mott insulator. Formulated using real-space Wannierfunctions, our computationally inexpensive framework gives detailed insightsinto the formation of tightly bound Frenkel excitons with reasonable accuracy.Specifically, a strong hybridization of multiple excitons is found tosignificantly modify the exciton properties. Furthermore, our study exposes asignificant generic limitation of adiabatic approximation in TDDFT with hybridfunctionals and in existing Bethe-Salpeter-equation approaches, advocating thenecessity of strongly energy-dependent kernels in future development.

Dynamical Linear Response of TDDFT with LDA+U Functional: strongly hybridized Frenkel excitons in NiO