教師資料查詢 | 類別: 期刊論文 | 教師: 薛宏中HSUEH, HUNG-CHUNG (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Lee, Chi-Cheng; Hsueh, H.C.; Ku, Wei
單位淡江大學物理學系
出版者College Park: American Physical Society
著錄名稱、卷期、頁數Physical Review B 82(8), 081106(4pages)
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
ISSN1550-235X;1098-0121
期刊性質
收錄於SCI
產學合作
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審稿制度
國別美國
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