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• W2899468880 abstract "In this paper, we report on first applications of the Two-Layer Gaussian-based Multi-Configuration Time-Dependent Hartree (2L-GMCTDH) method to nonadiabatic dynamics. Simulations of ultrafast, coherent charge transfer dynamics are performed for a two-state linear vibronic coupling model describing an oligothiophene-fullerene charge transfer complex, for system dimensions ranging from 20 to 100 modes. Different variants of the state-dependent 2L-GMCTDH propagation are assessed, notably single-set and multi-set versions, along with a third hybrid variant. It is shown that the method is suitable to perform accurate and efficient nonadiabatic dynamics simulations in many dimensions." @default.
• W2899468880 created "2018-11-09" @default.
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• W2899468880 date "2018-11-01" @default.
• W2899468880 modified "2023-09-24" @default.
• W2899468880 title "Gaussian-based multiconfiguration time-dependent Hartree: A two-layer approach. III. Application to nonadiabatic dynamics in a charge transfer complex" @default.
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• W2899468880 doi "https://doi.org/10.1063/1.5053417" @default.
• W2899468880 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30409018" @default.
• W2899468880 hasPublicationYear "2018" @default.
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