{
  "abstract": "The nuclear quantum effects, including tunneling, zero-point energy and wavefunction delocalization, are increasingly recognized as relevant to reactivity, charge and energy transfer, and other properties of large molecular systems, including those in nano-scale and biological environments. In the presence of active dynamic quantum modes, however, application of the numerically exact quantum methods becomes unfeasible beyond a handful of atoms, while classical and semiclassical description can be very inaccurate, and the error is hard to quantify. Thus, theoretical approaches capable of accurately describing the quantum system on one side, and efficiently accounting for the environment on the other, remain an active area of method development. In this work, we present a hybrid approach combining basis representation of the active quantum modes correlated at the functional level with a “mean-field” version of the variational Gaussian wavepacket referred to as Augmented Correlated Gaussian (ACG) dynamics. This allows one to include the effects of the environmental modes on the system within quadratic scaling of the wavefunction with the system size. The method is demonstrated on a double well system coupled to a chain of harmonic oscillators capturing the tunneling dynamics. The ACG scalability is demonstrated by simulating the quantum vibrational densities of states of a five-dimensional molecular model of a hydrogen atom adsorbed on a graphene flake, incorporating anharmonicitiy into the CH stretch.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry and Biochemistry",
    "University of South Carolina"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Giacomo Botti",
      "orcid": "0000-0003-3759-9072"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Sophya Garashchuk"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/4ndd89w67cm2m.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15009705/v1",
  "fulltext_url": null,
  "id": "4ndd89w67cm2m",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009705/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "3107|Spectroscopy and Quantum Chemical Studies"
    ]
  ],
  "openalex": "W7215105935",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009705/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-30",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/4ndd89w67cm2m.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:21Z",
      "native_id": "10.26434/chemrxiv.15009705",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009705/v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Spectroscopy and Quantum Chemical Studies",
      "subfield": "amo"
    }
  ],
  "title": "Hybrid quantum dynamics based on the augmented correlated Gaussian wavepacket",
  "title_text": "Hybrid quantum dynamics based on the augmented correlated Gaussian wavepacket",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:21Z",
  "url": "https://research.draconitic.com/paper/4ndd89w67cm2m",
  "venue": "ChemRxiv",
  "versions": []
}