Takuya Minami, Soichi Ito and Masayoshi Nakano Functional dependence of excitation energy for pentacene/C60 model complex in the nonempirically tuned long-range corrected density functional theory International Journal of Quantum Chemistry 113
Both accuracy and low computational cost are required to predict the excitation energies of real molecular complexes in organic photovoltaic cells. The time-dependent density functional theory (DFT) method is one of the promising approaches for this purpose, though its reliability strongly depends on the used xc-functional. In this article, the impact of the nonempirically tuning scheme is discussed for several LC(CAM)-DFT functionals. Tuned LC(CAM)-DFT methods are found to better reproduce the excitation energies of pentance/C60 model complex than conventional LC-DFT methods.
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