{
  "abstract": "Simulating nonadiabatic quantum dynamics in complex condensed-phase systems is computationally challenging due to the high dimensionality of the nuclear environment. To address this, we introduce the multilayer multistate reaction coordinate (ML-MRC) model, a general hierarchical transformation of the multistate harmonic (MSH) Hamiltonian that maps the complex bath into a structured chain of collective modes. We demonstrate that the ML-MRC framework allows the MSH model to be reformulated into hierarchies of arbitrary depth, from single-layer reaction coordinates to full-chain representations, while maintaining rigorous mathematical equivalence. This flexibility is validated across diverse physical systems, including the spin-boson model, the Frenkel exciton model for the photosynthetic light-harvesting Fenna-Matthews-Olson complex, and a realistic photoinduced charge transfer model for a carotenoid-porphyrin-fullerene triad in tetrahydrofuran. Furthermore, this hierarchical structure enables a robust dimensionality reduction strategy, where truncating the chain yields low-dimensional effective Hamiltonians that accurately reproduce the nonadiabatic dynamics of the untruncated model at a reduced computational cost. Finally, the ML-MRC model reveals valuable mechanistic insights through reaction coordinate trajectories, which are shown to synchronize remarkably with electronic population dynamics across multiple systems.",
  "abstract_shown": true,
  "affiliations": [
    "New York University Shanghai",
    "New York University"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Hao Zeng",
      "orcid": "0009-0001-8584-8718"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Xiang Sun",
      "orcid": "0000-0002-2846-8532"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/4bksdvhhjf9p0.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15007616/v2",
  "fulltext_url": null,
  "id": "4bksdvhhjf9p0",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15007616/v2",
  "language": null,
  "licence": "CC-BY-NC-ND",
  "licence_label": "CC BY-NC-ND",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "3107|Spectroscopy and Quantum Chemical Studies"
    ]
  ],
  "openalex": "W7221848033",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-14",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/4bksdvhhjf9p0.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:24Z",
      "native_id": "10.26434/chemrxiv.15007616",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15007616/v2"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Spectroscopy and Quantum Chemical Studies",
      "subfield": "amo"
    }
  ],
  "title": "Multilayer Multistate Reaction Coordinate Model for Nonadiabatic Dynamics in Open Quantum Systems",
  "title_text": "Multilayer Multistate Reaction Coordinate Model for Nonadiabatic Dynamics in Open Quantum Systems",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:24Z",
  "url": "https://research.draconitic.com/paper/4bksdvhhjf9p0",
  "venue": "ChemRxiv",
  "versions": []
}