{
  "id": "cond-mat/0501238",
  "version": "v1",
  "published": "2005-01-11T10:07:45.000Z",
  "updated": "2005-01-11T10:07:45.000Z",
  "title": "Molecular transport calculations with Wannier functions",
  "authors": [
    "K. S. Thygesen",
    "K. W. Jacobsen"
  ],
  "comment": "15 pages, 12 figures, submitted to Chemical Physics",
  "doi": "10.1016/j.chemphys.2005.05.032",
  "categories": [
    "cond-mat.mes-hall",
    "cond-mat.mtrl-sci"
  ],
  "abstract": "We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham scheme of density functional theory. We use an accurate plane-wave electronic structure method to calculate the eigenstates which are subsequently transformed into a set of localized Wannier functions (WFs). The WFs provide a highly efficient basis set which at the same time is well suited for analysis due to the chemical information contained in the WFs. The method is applied to a hydrogen molecule in an infinite Pt wire and a benzene-dithiol (BDT) molecule between Au(111) surfaces. We show that the transmission function of BDT in a wide energy window around the Fermi level can be completely accounted for by only two molecular orbitals.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2005-01-11T10:07:45.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "molecular transport calculations",
      "wannier functions",
      "accurate plane-wave electronic structure method",
      "formally exact greens function formalism"
    ],
    "tags": [
      "journal article"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 15,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}