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

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

2010-02-05

arxiv.org/abs/1002.1101v1

Phys. Rev. B 82, 081106(R) (2010)

Physics

Condensed Matter

Strongly Correlated Electrons

5 pages, 2 figures

Scientific paper

10.1103/PhysRevB.82.081106

Within the framework of time-dependent density-functional theory (TDDFT), we derive the dynamical linear response of LDA+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.

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