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    题名: Dynamical linear response of TDDFT with LDA+U functional: Strongly hybridized Frenkel excitons in NiO
    作者: Lee, Chi-Cheng;Hsueh, H.C.;Ku, Wei
    贡献者: 淡江大學物理學系
    日期: 2010-08-30
    上传时间: 2011-10-24 11:07:13 (UTC+8)
    出版者: College Park: American Physical Society
    摘要: 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.
    關聯: Physical Review B 82(8), 081106(4pages)
    DOI: 10.1103/PhysRevB.82.081106
    显示于类别:[物理學系暨研究所] 期刊論文

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