{
  "id": "cond-mat/0606788",
  "version": "v2",
  "published": "2006-06-30T00:31:59.000Z",
  "updated": "2006-07-02T10:03:45.000Z",
  "title": "Quantum master equation scheme of time-dependent density functional theory to time-dependent transport in nano-electronic devices",
  "authors": [
    "Xin-Qi Li",
    "YiJing Yan"
  ],
  "comment": "9 pages, no figures",
  "journal": "Phys. Rev. B 75, 075114 (2007)",
  "doi": "10.1103/PhysRevB.75.075114",
  "categories": [
    "cond-mat.mes-hall"
  ],
  "abstract": "In this work a practical scheme is developed for the first-principles study of time-dependent quantum transport. The basic idea is to combine the transport master-equation with the well-known time-dependent density functional theory. The key ingredients of this paper include: (i) the partitioning-free initial condition and the consideration of the time-dependent bias voltages which base our treatment on the Runge-Gross existence theorem; (ii) the non-Markovian master equation for the reduced (many-body) central system (i.e. the device); and (iii) the construction of Kohn-Sham master equation for the reduced single-particle density matrix, where a number of auxiliary functions are introduced and their equations of motion (EOM) are established based on the technique of spectral decomposition. As a result, starting with a well-defined initial state, the time-dependent transport current can be calculated simultaneously along the propagation of the Kohn-Sham master equation and the EOM of the auxiliary functions.",
  "revisions": [
    {
      "version": "v2",
      "updated": "2006-07-02T10:03:45.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "time-dependent density functional theory",
      "quantum master equation scheme",
      "time-dependent transport",
      "nano-electronic devices",
      "kohn-sham master equation"
    ],
    "tags": [
      "journal article"
    ],
    "publication": {
      "publisher": "APS",
      "journal": "Phys. Rev. B"
    },
    "note": {
      "typesetting": "TeX",
      "pages": 9,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}