@article{oai:repository.lib.tottori-u.ac.jp:00007382,
 author = {Fujita, Takatoshi and Noguchi, Yoshifumi and 星, 健夫 and Hoshi, Takeo and Fujita, Takatoshi and Noguchi, Yoshifumi},
 issue = {11},
 journal = {The Journal of Chemical Physics, The Journal of Chemical Physics},
 month = {Sep},
 note = {Predicting the charge-transfer (CT) excited states across the donor/acceptor (D/A) interface is essential for understanding the charge photogeneration process in an organic solar cell.Here, we present a fragment-based GW implementation that can be applied to a D/A interface structure and thus enables accurate determination of the CT states.The implementation is based on the fragmentation approximation of the polarization function and the combined GW and Coulomb-hole plus screened exchange approximations for self-energies.The fragmentbased GW is demonstrated by application to the pentacene/C60 interface structure containing more than 2000 atoms.The CT excitation energies were estimated from the quasiparticle energies and electron–hole screened Coulomb interactions; the computed energies are in reasonable agreement with experimental estimates from the external quantum efficiency measurements.We highlight the impact of the induced polarization effects on the electron–hole energetics.The proposed fragment-based GW method offers a first-principles tool to compute the quasiparticle energies and electronic excitation energies of organic materials.},
 title = {Charge-transfer excited states in the donor/acceptor interface from large-scale GW calculations},
 volume = {151},
 year = {2019},
 yomi = {フジタ, タカトシ and ノグチ, ヨシフミ and ホシ, タケオ and フジタ, タカトシ and ノグチ, ヨシフミ}
}