{
  "annotation_id": "40aa5a64-0a4d-4d09-86d0-2a6ca502f3c7",
  "date_created": "2026-03-02T18:01:24.165000Z",
  "date_modified": "2026-03-02T18:01:24.165000Z",
  "file_hash": "718d1135a2da80422dfc812b13263c59842494215aa68d3e10c601fa8480960a",
  "private": false,
  "record": {
    "abstract": "We report density-functional studies of several small molecules ($H_{2},\nN_{2}, CO, H_{2}O$, and $CH_{4}$) within the Krieger-Li-Iafrate (KLI)\napproximation to the exact Kohn-Sham local exchange potential, using a\nthree-dimensional real-space finite-difference pseudopotential method. It is\nfound that exchange-only KLI leads to markedly improved eigenvalue spectra\ncompared to those obtained within the standard local-density approximation\n(LDA), the generalized gradient approximation (GGA), and the Hartree-Fock (HF)\nmethod. For structural properties, exchange-only KLI results are close to the\ncorresponding HF values. We find that the addition of LDA or GGA correlation\nenergy functionals to the KLI exact exchange energy functional does not lead to\nsystematic improvements.",
    "arxiv_id": "physics/9909006",
    "authors": [
      "Yong-Hoon Kim",
      "Martin St\u00e4dele",
      "Richard M. Martin"
    ],
    "categories": [
      "physics.chem-ph",
      "cond-mat",
      "physics.atm-clus",
      "physics.comp-ph"
    ],
    "doi": "10.1103/PhysRevA.60.3633",
    "journal_ref": "Phys. Rev. B vol. 60 page 3633 (1999)",
    "title": "Density-functional Study of Small Molecules within the   Krieger-Li-Iafrate Approximation",
    "url": "https://arxiv.org/abs/physics/9909006"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "bd97f22e-ea82-4d7c-95bf-30a48bd09634",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}