教師資料查詢 | 類別: 期刊論文 | 教師: 李啟正 LEE, CHI-CHENG (瀏覽個人網頁)

標題:Dynamical Linear Response of TDDFT with LDA+U Functional: strongly hybridized Frenkel excitons in NiO
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.
關鍵字
語言英文(美國)
ISSN
期刊性質國外
收錄於SCI;
產學合作
通訊作者
審稿制度
國別美國
公開徵稿
出版型式,電子版
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