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- W2955257366 endingPage "4453" @default.
- W2955257366 startingPage "4440" @default.
- W2955257366 abstract "A composite of time-dependent density functional theory (TDDFT) and the second-order algebraic-diagrammatic construction [ADC(2)] approach is presented for efficient calculation of spectral properties of molecules. Our method can be regarded as a new excited-state double-hybrid (DH) approach or a dressed TDDFT scheme, but it can also be interpreted as an empirically tuned ADC(2) model. Several combinations of exchange-correlation functionals and spin-scaling schemes are explored. Our best-performing method includes the Perdew, Burke, and Ernzerhof exchange and Perdew's 1986 correlation functional and employs the scaled-opposite-spin approximation for the higher-order terms. The computation time of the new method scales as the fourth power of the system size, and an efficient cost-reduction approach is also presented, which further speeds up the calculations. Our benchmark calculations show that the proposed model outperforms not only the existing DH approaches and ADC(2) variants but also the considerably more expensive coupled-cluster methods." @default.
- W2955257366 created "2019-07-12" @default.
- W2955257366 creator A5012801141 @default.
- W2955257366 creator A5027116899 @default.
- W2955257366 date "2019-07-02" @default.
- W2955257366 modified "2023-10-12" @default.
- W2955257366 title "Combined Density Functional and Algebraic-Diagrammatic Construction Approach for Accurate Excitation Energies and Transition Moments" @default.
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