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Physical Review B
Within the framework of time-dependent density-functional theory (TDDFT), we derive the dynamical linear response of LDA+U functional and benchmark it on NiO, a prototypical Mott insulator. Formulated using real-space Wannier functions, our computationally inexpensive framework gives detailed insights into the formation of tightly bound Frenkel excitons with reasonable accuracy. Specifically, a strong hybridization of multiple excitons is found to significantly modify the exciton properties.doi:10.1103/physrevb.82.081106 fatcat:ueatnf3utvfxbh35spun7tj64e