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- W3000679986 abstract "This paper presents the nonadiabatic molecular dynamics simulation in the solution phase using the spin-flip time-dependent density functional theory (SF-TDDFT). Despite the single-reference level of theory, the SF-TDDFT method can generate the correct topology of S0/S1 crossing points, thus providing a natural S1 → S0 nonadiabatic transition. We extend the gas-phase trajectory surface hopping simulation with the SF-TDDFT [N. Minezawa and T. Nakajima, J. Chem. Phys. 150, 204120 (2019)] to the hybrid quantum mechanical/molecular mechanics (QM/MM) scheme. To this end, we modify the code to evaluate the electrostatic interaction between the QM and MM atoms and to extract the classical MM energy and forces from the MM program package. We apply the proposed method to the photoisomerization reaction of aqueous E-azomethane and anionic green fluorescent protein chromophore in water and compare the results with those of the previous simulation studies based on the multireference methods." @default.
- W3000679986 created "2020-01-23" @default.
- W3000679986 creator A5045907415 @default.
- W3000679986 creator A5078930923 @default.
- W3000679986 date "2020-01-14" @default.
- W3000679986 modified "2023-09-24" @default.
- W3000679986 title "Quantum mechanical/molecular mechanical trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory" @default.
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- W3000679986 doi "https://doi.org/10.1063/1.5132879" @default.
- W3000679986 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31941312" @default.
- W3000679986 hasPublicationYear "2020" @default.
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