{
  "annotation_id": "4782de81-3b08-4c97-b40a-d983d2d8e8f7",
  "date_created": "2026-03-02T18:00:57.057000Z",
  "date_modified": "2026-03-02T18:00:57.057000Z",
  "file_hash": "006039801b52fdd064f082be156d42e412d5583068855a47ab0d7a597fa5c3e9",
  "private": false,
  "record": {
    "abstract": "In this article, we present an emerging field of quantum chemistry at finite\ntemperature. We discuss its recent developments on both theoretical and\nexperimental fronts.We describe and analyze several experimental investigations\nrelated to the temperature effects on the structure, electronic spectra,or bond\nrupture forces for molecules. This includes the study of the temperature impact\non the pathway shifts for the protein unfolding by atomic force microscopy, the\ntemperature dependence of the absorption spectra of electrons in solvents, and\ntemperature influence over the intermolecular forces measured by the AFM. On\nthe theoretical side, we review a recent advancement made by the author in the\ncoming fields of quantum chemistry at finite temperature. Starting from Bloch\nequation, we have derived the sets of hierarchy equations for the reduced\ndensity operators in both canonical and grand canonical ensembles. They provide\na law according to which the reduced density operators vary in temperature for\nthe identical and interacting many-body particles. By taking the independent\nparticle approximation, we have solved the equation in the case of a grand\ncanonical ensemble, and obtained an eigenequation for the molecular orbitals at\nfinite temperature. The explicit expression for the temperature-dependent Fock\noperator is also given. They will form a foundation for the study of the\nmolecular electronic structures and their interplay with the finite\ntemperature. Furthermore, we clarify the physics concerning the temperature\neffect on the electronic structure or processes of molecules which is crucial\nfor both theoretical understanding and computational study.Finally,we summarize\nour discussion and point out the theoretical and computational issues for the\nfuture explorations in the fields of quantum chemistry at finite temperature.",
    "arxiv_id": "physics/0412180",
    "authors": [
      "Liqiang Wei"
    ],
    "categories": [
      "physics.chem-ph",
      "physics.comp-ph"
    ],
    "title": "On Emerging Fields of Quantum Chemistry at Finite Temperature",
    "url": "https://arxiv.org/abs/physics/0412180"
  },
  "schema_id": "dorsal/arxiv",
  "source": {
    "execution_id": "79bbffa8-9fba-4517-ac17-d3e8cb827b9e",
    "id": "arXiv Dataset IDs",
    "type": "Model",
    "variant": "snapshot-2026-03-01",
    "version": "0.1.0"
  },
  "user_id": 1000002
}