{
  "annotation_id": "6e4e40ef-120c-4155-b2a8-0b7b09b80281",
  "date_created": "2026-03-02T18:00:56.915000Z",
  "date_modified": "2026-03-02T18:00:56.915000Z",
  "file_hash": "b4d2739396f2a7fbe50e1c37ebb8e4afa391f46a03c59f62c6b78b62a3b0781e",
  "private": false,
  "record": {
    "abstract": "A kink-based path integral method, previously applied to atomic systems, is\nmodified and used to study molecular systems. The method allows the\nsimultaneous evolution of atomic and electronic degrees of freedom. Results for\nCH$_4 $, NH$_3 $, and H$_2 $O demonstrate this method to be accurate for both\ngeometries and energies. Comparison with DFT and MP2 level calculations show\nthe path integral approach to produce energies in close agreement with MP2\nenergies and geometries in close agreement with both DFT and MP2 results.",
    "arxiv_id": "physics/0502112",
    "authors": [
      "Randall W. Hall"
    ],
    "categories": [
      "physics.chem-ph"
    ],
    "doi": "10.1063/1.1884945",
    "title": "Simulation of geometric and electronic degrees of freedom using a   kink-based path integral formulation: application to molecular systems",
    "url": "https://arxiv.org/abs/physics/0502112"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "efba7d45-bcdf-4f9a-807c-13f1db383dc1",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}