{
  "annotation_id": "968bc9c8-897b-430b-bd56-b8ec1d1e4224",
  "date_created": "2026-03-02T18:00:49.940000Z",
  "date_modified": "2026-03-02T18:00:49.940000Z",
  "file_hash": "64653be0aa5e3f7742951d6cf6b56bf7030c73e078513e022d53e531089a6fd2",
  "private": false,
  "record": {
    "abstract": "A previously proposed computational procedure for constructing a set of\nnonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv,\nL. Kantorovich - physics/0401107) is applied to a perfect $\\alpha$-quartz\ncrystal characterised by an intermediate type of chemical bonding. The orbitals\nare constructed by applying various localisation methods to canonical\nHartree-Fock orbitals calculated for a succession of finite molecular clusters\nof increased size with appropriate boundary conditions. The calculated orbitals\nspan the same occupied Fock space as the canonical HF solutions, but have an\nadvantage of reflecting the true chemical nature of the bonding in the system.\nThe applicability of several localisation techniques as well as of a number of\npossible choices of localisation regions (structure elements) are discussed for\nthis system in detail.",
    "arxiv_id": "physics/0405104",
    "authors": [
      "Oleh Danyliv",
      "Lev Kantorovich"
    ],
    "categories": [
      "physics.chem-ph",
      "physics.comp-ph"
    ],
    "doi": "10.1088/0953-8984/16/41/006",
    "title": "Strongly localised molecular orbitals for $\\alpha$-quartz",
    "url": "https://arxiv.org/abs/physics/0405104"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "8884341a-5682-4f76-9f5a-c369c0beac77",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}