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

機構典藏 > College of Sciences > Graduate Institute & Department of Physics > Journal Article > Item 987654321/117178

Please use this identifier to cite or link to this item: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/117178

Title:	Dynamical Linear Response of TDDFT with LDA+U Functional: strongly hybridized Frenkel excitons in NiO
Authors:	Lee, Chi-Cheng;Hsueh, H. C.;Ku, Wei
Date:	2010-08-30
Issue Date:	2019-10-01 12:10:33 (UTC+8)
Abstract:	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.
Relation:	Phys. Rev. B 82(8), 081106(R)
DOI:	10.1103/PhysRevB.82.081106
Appears in Collections:	[Graduate Institute & Department of Physics] Journal Article

Files in This Item:

File	Description	Size	Format
Dynamical Linear Response of TDDFT with LDA+U Functional strongly hybridized Frenkel excitons in NiO.pdf		243Kb	Adobe PDF	1	View/Open
index.html		0Kb	HTML	71	View/Open