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Author

Takatoshi Fujita

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2 papers indexed here

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Open access 2020

Thousand-atom ab initio calculations of excited states at organic/organic interfaces: toward first-principles investigations of charge photogeneration

Predicting electronically excited states across electron-donor/electron acceptor interfaces is essential for understanding the charge photogeneration process in organic solar cells. However, organic solar cells are large and disordered systems, and their excited states cannot be easily accessed by conventional quantum...

Takatoshi Fujita, Md. Khorshed Alam, T. Hoshi · 0 citations
Sep 2026

Natural transition orbital in the fragment molecular orbital method with application to characterizing exciton states.

Characterization and visualization of electronically excited states are essential for understanding photophysical and photochemical processes in condensed molecular systems. Here, we present a procedure to reconstruct the total transition density matrix (TDM) using the fragment molecular orbital (FMO) method. The appli...

Takatoshi Fujita, Misa Nozaki · 0 citations

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