{
  "abstract": "Restriction-based configuration interaction long-range corrected self-consistent charge density functional tight binding (RCI-LC-DFTB) is an efficient approximate quantum chemical method that uses non-orthogonal diabatic states to describe molecular chargetransfer states. However, its practical performance depends on how the charge-localized diabatic states are selected. Here, we develop and compare two graph-based strategies for automated diabatic-basis construction: a discrete graph Fourier representation and a clustered biconnected-partition representation. Applications to benzene-assembly benchmark systems show that the discrete graph Fourier representation provides a systematic expansion that can require many diabatic states, whereas the clustered biconnected- partition representation gives a more compact and chemically interpretable basis. We further apply the clustered representation to a 16-residue aromatic oligoamide foldamer under an external electric field, demonstrating unit-resolved analysis of field-induced long-range charge localization. These results show that clustered graph partitions",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "name": "Ji Huang",
      "orcid": "0009-0008-2791-8125"
    },
    {
      "name": "Tim Kowalczyk"
    },
    {
      "name": "Daisuke Yokogawa"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/85ymqn1b9t09b.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008502/v1",
  "fulltext_url": null,
  "id": "85ymqn1b9t09b",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008502/v1",
  "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|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7211928714",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008502/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-08",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/85ymqn1b9t09b.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15008502",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008502/v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "Clustered Graph Partitions Provide Compact Diabatic Bases for RCI-LC-DFTB Charge-Transfer Calculations",
  "title_text": "Clustered Graph Partitions Provide Compact Diabatic Bases for RCI-LC-DFTB Charge-Transfer Calculations",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:17Z",
  "url": "https://research.draconitic.com/paper/85ymqn1b9t09b",
  "venue": "ChemRxiv",
  "versions": []
}