Comment on "A posteriori localization of many-body excited states through simultaneous diagonalization"

Yu-Chen Wang,Shishi Feng,WanZhen Liang,Yi Zhao

Journal of computational chemistry（2023）

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摘要

We comment on an excited-state localization method recently proposed by Blanc et al. (J. Comput. Chem. 2023, 44, 105). Elaborate comparisons are made to demonstrate that their method is a less-comprehensive version of the diabatization method proposed by us 2 years earlier (J. Phys. Chem. Lett. 2021, 12, 1032).

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关键词

diabatization,excitation energy transfer,fragment particle-hole densities,photoinduced charge transfer,quasi-diabatic state

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