{
  "abstract": "A balanced and efficient description of excited states is essential for accurately capturing ultrafast relaxation processes. In this context, the recently developed mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) has demonstrated strong performance. However, its broader applicability to realistic systems requires seamless integration with multiscale simulation frameworks. In this work, we present a modular strategy that integrates MRSF-TDDFT with nonadiabatic molecular dynamics (NAMD) and electrostatic potential fitting (ESPF)-based QM/MM embedding methodologies, in which OpenQP (Open Quantum Platform) serves as a modular electronic-structure backend. To further enhance usability and interoperability, we introduce the Open Simulation Manager (OpenSM), a high-level orchestration framework that unifies QM, QM/MM, and NAMD workflows through a consistent and minimal input interface. The resulting OpenQP–OpenSM provides a flexible and extensible platform for multiscale excited-state simulations, enabling rapid integration of advanced electronic-structure methods and fostering collaborative development.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "name": "Mohsen Mazaherifar"
    },
    {
      "name": "Woojin Park"
    },
    {
      "name": "Simone Bonfrate"
    },
    {
      "name": "Jingbai Li"
    },
    {
      "name": "Miquel Huix-Rotllant"
    },
    {
      "name": "Cheol Ho Choi"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/d9f67sev9re34.bib",
  "cited_by": 0,
  "doi": "10.1039/d6fd00056h",
  "fulltext_url": null,
  "id": "d9f67sev9re34",
  "issns": [
    "1359-6640",
    "1364-5498"
  ],
  "landing_url": "https://hal.science/hal-05768352v1",
  "language": "en",
  "licence": "CC-BY-NC-4.0",
  "licence_label": "CC BY-NC 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "hal",
      "0.chim"
    ],
    [
      "hal",
      "1.chim.theo"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7214288597",
  "pdf_url": "https://hal.science/hal-05768352/document",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-28",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/d9f67sev9re34.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:42Z",
      "native_id": "hal-05768352",
      "source": "hal",
      "url": "https://hal.science/hal-05768352v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "hal:1.chim.theo",
      "subfield": "theoretical"
    }
  ],
  "title": "Modular integration of MRSF-TDDFT, NAMD, and QM/MM for excited-state dynamics on the OpenQP platform",
  "title_text": "Modular integration of MRSF-TDDFT, NAMD, and QM/MM for excited-state dynamics on the OpenQP platform",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:17:42Z",
  "url": "https://research.draconitic.com/paper/d9f67sev9re34",
  "venue": "Faraday Discussions",
  "versions": []
}