{
  "abstract": "We introduce population-transfer dynamics as a practical validation observable for active-space-derived reduced Hamiltonians in multistate reaction-center chemistry. Using a cytochrome P450-inspired Fe-complex model, we construct a reaction-coordinate-dependent effective Hamiltonian from state-averaged complete active-space self-consistent field (SA-CASSCF) calculations, map it to a quantum-circuit representation suitable for current hardware, and propagate dynamics from the reactant-side ground state. The reduced Hamiltonian reproduces the SA-CASSCF reference with an RMS deviation of 0.030 eV and a maximum absolute deviation of 0.143 eV. As a dynamics-based diagnostic, the product-manifold population p_P(t) identifies a pronounced near-degeneracy region around x = 0.3, where state mixing is strongest. Classical exact time evolution yields a product population of 0.488 at x = 0.3 after 10 fs, compared with 7.26 x 10^-2 at x = 0.2 and 5.90 x 10^-3 at x = 0.0. To enable execution on current trapped-ion hardware, we examine the trade-off between dynamical fidelity and circuit resources through coupling pruning and first-order Trotterization. A coupling cutoff of 0.02 eV reduces the non-zero coupling set from 32 to 7 while preserving the dominant transfer pathways, and M = 30 provides the best practical operating point. Finally, we demonstrate the workflow on Quantinuum's trapped-ion quantum computer Reimei. The hardware reproduces the key reaction-coordinate trend identified by the classical model, including the maximum at x = 0.3, where the measured product population is 0.42 on hardware and 0.43 on the matched emulator. This work establishes a dynamics-based framework for assessing active-space-derived reduced Hamiltonians and demonstrates chemically interpretable multistate electronic dynamics on current trapped-ion hardware.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2607.05786",
  "author_total": 7,
  "authors": [
    {
      "name": "Shintaro Maekawa"
    },
    {
      "name": "Takao Otsuka"
    },
    {
      "name": "Riku Masui"
    },
    {
      "name": "Juan W. Pedersen"
    },
    {
      "name": "David Muñoz Ramo"
    },
    {
      "name": "Yasushi Okuno"
    },
    {
      "name": "Kentaro Yamamoto"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/8ttjd463j037h.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2607.05786",
  "fulltext_url": null,
  "id": "8ttjd463j037h",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2607.05786",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "arxiv",
      "quant-ph"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2607.05786",
  "pmcid": null,
  "pmid": null,
  "published": "2026-07-14",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/8ttjd463j037h.ris",
  "sources": [
    {
      "first_seen": "2026-11-05T15:20:56Z",
      "native_id": "2607.05786",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2607.05786"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:quant-ph",
      "subfield": "quantum"
    }
  ],
  "title": "A Quantum-HPC Hybrid Workflow for Reaction-Center Electronic Dynamics: Application to a Cytochrome P450-Inspired Iron-Complex Model",
  "title_text": "A Quantum-HPC Hybrid Workflow for Reaction-Center Electronic Dynamics: Application to a Cytochrome P450-Inspired Iron-Complex Model",
  "type": "preprint",
  "updated_at": "2026-11-08T21:20:26Z",
  "url": "https://research.draconitic.com/paper/8ttjd463j037h",
  "venue": "arXiv",
  "versions": [
    {
      "doi": "10.1021/acs.jctc.6c01410",
      "pid": null,
      "relation": "published-as",
      "title": null,
      "venue": null
    }
  ]
}