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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/117178


    Title: Dynamical Linear Response of TDDFT with LDA+U Functional: strongly hybridized Frenkel excitons in NiO
    Authors: Lee, Chi-Cheng;Hsueh, H. C.;Ku, Wei
    Date: 2010-08-30
    Issue Date: 2019-10-01 12:10:33 (UTC+8)
    Abstract: Within the framework of time-dependent density-functional theory (TDDFT), we derive the dynamical linear response of local-density approximation plus
    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. Furthermore, our study exposes a significant generic limitation of adiabatic approximation in TDDFT with hybrid functionals and in existing Bethe-Salpeter-equation approaches, advocating the necessity of strongly energy-dependent kernels in future development.
    Relation: Phys. Rev. B 82(8), 081106(R)
    DOI: 10.1103/PhysRevB.82.081106
    Appears in Collections:[Graduate Institute & Department of Physics] Journal Article

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