• Title of article

    Finite electric field in density functional calculations with periodic boundary conditions

  • Author/Authors

    Umari، نويسنده , , P. and Pasquarello، نويسنده , , Alfredo، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2004
  • Pages
    4
  • From page
    116
  • To page
    119
  • Abstract
    Homogeneous electric fields are treated within density functional calculations with periodic boundary conditions. A nonlocal energy functional depending on the applied field is used within an ab initio molecular dynamics scheme. The reliability of the method is demonstrated in the case of bulk MgO for the Born effective charges, and the high- and low-frequency dielectric constants.
  • Journal title
    Computational Materials Science
  • Serial Year
    2004
  • Journal title
    Computational Materials Science
  • Record number

    1680407