{
  "id": "quant-ph/0702249",
  "version": "v1",
  "published": "2007-02-27T09:37:08.000Z",
  "updated": "2007-02-27T09:37:08.000Z",
  "title": "Time-dependent density-functional theory for open systems",
  "authors": [
    "Xiao Zheng",
    "Fan Wang",
    "Chi Yung Yam",
    "Yan Mo",
    "GuanHua Chen"
  ],
  "comment": "16 pages, 12 figures",
  "doi": "10.1103/PhysRevB.75.195127",
  "categories": [
    "quant-ph"
  ],
  "abstract": "By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the Kohn-Sham reduced single-electron density matrix of the reduced system. Two approximate schemes are proposed for the self-energy density functionals, the complete second order approximation and the wide-band limit approximation. A numerical method based on the wide-band limit approximation is subsequently developed and implemented to simulate the steady and transient current through various realistic molecular devices. Simulation results are presented and discussed.",
  "revisions": [
    {
      "version": "v1",
      "updated": "2007-02-27T09:37:08.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "open systems",
      "self-energy density functionals",
      "wide-band limit approximation",
      "complete second order approximation",
      "time-dependent density-functional theory formalism"
    ],
    "tags": [
      "journal article"
    ],
    "publication": {
      "publisher": "APS",
      "journal": "Phys. Rev. B"
    },
    "note": {
      "typesetting": "TeX",
      "pages": 16,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}