{
  "id": "1108.3100",
  "version": "v2",
  "published": "2011-08-15T21:29:11.000Z",
  "updated": "2012-02-15T14:15:47.000Z",
  "title": "Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density functional theory",
  "authors": [
    "M. Hellgren",
    "E. K. U. Gross"
  ],
  "comment": "6 pages, 3 figures (expanded version, accepted in Phys. Rev. A)",
  "categories": [
    "cond-mat.mes-hall",
    "physics.atom-ph",
    "physics.chem-ph"
  ],
  "abstract": "We identify the key property that the exchange-correlation (XC) kernel of time-dependent density functional theory must have in order to describe long-range charge-transfer excitations. We show that the discontinuity of the XC potential as a function of particle number induces a space -and frequency-dependent discontinuity of the XC kernel which diverges as $r\\to\\infty$. In a combined donor-acceptor system, the same discontinuity compensates for the vanishing overlap between the acceptor and donor orbitals, thereby yielding a finite correction to the Kohn-Sham eigenvalue differences. This mechanism is illustrated to first order in the Coulomb interaction.",
  "revisions": [
    {
      "version": "v2",
      "updated": "2012-02-15T14:15:47.000Z"
    }
  ],
  "analyses": {
    "subjects": [
      "31.15.ee",
      "31.15.ag",
      "31.70.-f"
    ],
    "keywords": [
      "time-dependent density functional theory",
      "exchange-correlation kernel",
      "long-range charge-transfer excitations",
      "kohn-sham eigenvalue differences",
      "particle number induces"
    ],
    "tags": [
      "journal article"
    ],
    "publication": {
      "doi": "10.1103/PhysRevA.85.022514",
      "journal": "Physical Review A",
      "year": 2012,
      "month": "Feb",
      "volume": 85,
      "number": 2,
      "pages": "022514"
    },
    "note": {
      "typesetting": "TeX",
      "pages": 6,
      "language": "en",
      "license": "arXiv",
      "status": "editable",
      "adsabs": "2012PhRvA..85b2514H"
    }
  }
}