ArticleThe journal of physical chemistry letters2022
Exciton Dissociation in a Model Organic Interface: Excitonic State-Based Surface Hopping versus Multiconfigurational Time-Dependent Hartree.
Article in The journal of physical chemistry letters, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- Delocalization versus Coherence under Vibrational and Environmental Disorder in Photoexcited Supramolecular Aggregates.Journal of the American Chemical Society · 2026Article
- Consistent and Generalizable Effective Model Hamiltonian Framework for Studying Nonadiabatic Dynamics in the Condensed Phase.Journal of chemical theory and computation · 2025Review
- Transiently delocalised hybrid quantum states are gateways for efficient exciton dissociation at organic donor-acceptor interfaces.Nature communications · 2025Article
- Comparison of Matrix Product State and Multiconfiguration Time-Dependent Hartree Methods for Nonadiabatic Dynamics of Exciton Dissociation.Journal of chemical theory and computation · 2024Article
- Exciton Transport in the Nonfullerene Acceptor O-IDTBR from Nonadiabatic Molecular Dynamics.Journal of chemical theory and computation · 2024Article
- Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model.Journal of chemical theory and computation · 2024Article
- Delocalisation enables efficient charge generation in organic photovoltaics, even with little to no energetic offset.Chemical science · 2024Article
- Visible Light Induced Exciton Dynamics andACS omega · 2024Article
- Pulse-Induced Dynamics of a Charge-Transfer Complex from First Principles.The journal of physical chemistry. A · 2023Article
- Surface hopping modeling of charge and energy transfer in active environments.Physical chemistry chemical physics : PCCP · 2023Review
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6 authors.
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Abstract
Quantum dynamical simulations are essential for a molecular-level understanding of light-induced processes in optoelectronic materials, but they tend to be computationally demanding. We introduce an efficient mixed quantum-classical nonadiabatic molecular dynamics method termed eXcitonic state-based Surface Hopping (X-SH), which propagates the electronic Schrödinger equation in the space of local excitonic and charge-transfer electronic states, coupled to the thermal motion of the nuclear degrees of freedom. The method is applied to exciton decay in a 1D model of a fullerene-oligothiophene junction, and the results are compared to the ones from a fully quantum dynamical treatment at the level of the Multilayer Multiconfigurational Time-Dependent Hartree (ML-MCTDH) approach. Both methods predict that charge-separated states are formed on the 10-100 fs time scale via multiple "hot-exciton dissociation" pathways. The results demonstrate that X-SH is a promising tool advancing the simulation of photoexcited processes from the molecular to the true nanomaterials scale.
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