Dynamical Linear Response of TDDFT with LDA+U Functional: strongly hybridized Frenkel excitons in NiO | |
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學年 | 99 |
學期 | 1 |
出版(發表)日期 | 2010-08-30 |
作品名稱 | Dynamical Linear Response of TDDFT with LDA+U Functional: strongly hybridized Frenkel excitons in NiO |
作品名稱(其他語言) | |
著者 | Chi-Cheng Lee; H. C. Hsueh; Wei Ku |
單位 | |
出版者 | |
著錄名稱、卷期、頁數 | Phys. Rev. B 82(8), 081106(R) |
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. |
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語言 | en_US |
ISSN | |
期刊性質 | 國外 |
收錄於 | SCI |
產學合作 | |
通訊作者 | |
審稿制度 | 是 |
國別 | USA |
公開徵稿 | |
出版型式 | ,電子版 |
相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/117178 ) |