Dynamical Linear Response of TDDFT with LDA+U Functional: strongly hybridized Frenkel excitons in NiO

淡江大學機構典藏 > 理學院 > 物理學系暨研究所 > 期刊論文 > Item 987654321/117178

jsp.display-item.identifier=請使用永久網址來引用或連結此文件: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/117178

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
日期:	2010-08-30
上传时间:	2019-10-01 12:10:33 (UTC+8)
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:	Phys. Rev. B 82(8), 081106(R)
DOI:	10.1103/PhysRevB.82.081106
显示于类别:	[物理學系暨研究所] 期刊論文

文件中的档案:

档案	描述	大小	格式	浏览次数
Dynamical Linear Response of TDDFT with LDA+U Functional strongly hybridized Frenkel excitons in NiO.pdf		243Kb	Adobe PDF	1	检视/开启
index.html		0Kb	HTML	71	检视/开启

在機構典藏中所有的数据项都受到原著作权保护.

TAIR相关文章