Dynamical linear response of TDDFT with LDA+U functional: Strongly hybridized Frenkel excitons in NiO

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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
Contributors:	淡江大學物理學系
Date:	2010-08-30
Issue Date:	2011-10-24 11:07:13 (UTC+8)
Publisher:	College Park: American Physical Society
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:	Physical Review B 82(8), 081106(4pages)
DOI:	10.1103/PhysRevB.82.081106
Appears in Collections:	[Graduate Institute & Department of Physics] Journal Article

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