{
  "annotation_id": "e59be607-e32d-41a5-a9c8-d98206a0df4e",
  "date_created": "2026-03-02T18:00:50.135000Z",
  "date_modified": "2026-03-02T18:00:50.135000Z",
  "file_hash": "fe622d4c6a424e8dcb2ac7d0e70faea6ed6cd3b6918688367a8729bd03912278",
  "private": false,
  "record": {
    "abstract": "With the aim of future applications in quantum mechanical embedding in\nextended systems such as crystals, we suggest a simple and computationally\nefficient method which enables construction of a set of nonorthogonal highly\nlocalized one-electron orbitals for periodic nonmetallic crystals which reflect\ntheir chemical nature. The orbitals are also used to build up the Hartree-Fock\n(HF) electron density of the entire crystals. The simplicity of the method\nstems from the fact that it does not require usage and/or modification of\nperiodic electronic structure codes, and is instead based on the HF calculation\nof a sequence of finite clusters with subsequent application of a localization\nprocedure to transform the HF canonical molecular orbitals. Two extreme cases\nof chemical bonding, ionic (MgO crystal) and covalent (Si crystal), are\nconsidered for which a number of known localization schemes are applied and\ncompared. With some modifications our method can also be applied to nonperiodic\nnonmetallic systems as well.",
    "arxiv_id": "physics/0401108",
    "authors": [
      "Oleh Danyliv",
      "Lev Kantorovich"
    ],
    "categories": [
      "physics.comp-ph",
      "cond-mat.mtrl-sci",
      "physics.atm-clus"
    ],
    "doi": "10.1103/PhysRevB.70.075113",
    "title": "Comparison of localization procedures for applications in crystal   embedding",
    "url": "https://arxiv.org/abs/physics/0401108"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "fba6728b-9eb8-4897-bfc9-49344abbe642",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}