{
  "id": "0710.0475",
  "version": "v1",
  "published": "2007-10-02T09:30:14.000Z",
  "updated": "2007-10-02T09:30:14.000Z",
  "title": "DFT-based calculation of Coulomb blockade in molecular junction",
  "authors": [
    "Bo Song"
  ],
  "comment": "submitted on Oct. 2, 2007",
  "categories": [
    "cond-mat.mes-hall",
    "cond-mat.mtrl-sci"
  ],
  "abstract": "Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. When a molecular junction weakly coupled to external electrodes, charging effects do play an important role (Coulomb blockade regime). In this regime, the non-equilibrium Green function is usually substituted with master equation approaches, which prevents the density functional theory from describing Coulomb blockade in non-equilibrium case. Last year, we proposed an Ansatz to combine the non-equilibrium Green function technique with the equation of motion method. With help of it, Coulomb blockade was obtained by non-equilibrium Green function, and completely agrees with the master equation results [Phys. Rev. B \\textbf{76}, 045408 (2007)]. Here, by the Ansatz, we show a new way to introduce Coulomb blockade correction to DFT calculation in non-equilibrium case. And the characteristics of Coulomb blockade are obtained in the calculation of a $toy$ molecule correctly.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2007-10-02T09:30:14.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "molecular junction",
      "dft-based calculation",
      "non-equilibrium green function technique",
      "non-equilibrium case",
      "master equation results"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable",
      "adsabs": "2007arXiv0710.0475S"
    }
  }
}