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Author

Chang Gao

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Open access Oct 2026

Photoexcited Polaron Dynamics in Rutile TiO 2 from First-Principles On-the-Fly Surface Hopping

Photoinduced polaron dynamics challenges the classical path approximation (CPA), which prescribes nuclear motion on a single potential-energy surface (PES). To overcome this limitation, we use ΔSCF-based on-the-fly surface hopping involving both ground- and excited-state PESs to study photoexcited polaron dynamics...

Chang Gao, Qi-Jing Zheng, Jin Zhao · 0 citations

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