• Title of article

    A less expensive Ewald lattice sum

  • Author/Authors

    Wheeler، نويسنده , , Dean R and Newman، نويسنده , , John، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2002
  • Pages
    7
  • From page
    537
  • To page
    543
  • Abstract
    We present a treatment of the Ewald lattice sum which permits 25% or more decrease in program execution cost for the same level of accuracy. This is accomplished by optimizing on additional degrees of freedom introduced into the function that partitions the Coulombic potential between real- and reciprocal-space parts. The technique was tested in simulations of 1 M KCl in water. It is relatively simple to implement in existing codes, including those based on fast-Fourier-transform solutions to the lattice sum.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2002
  • Journal title
    Chemical Physics Letters
  • Record number

    1782495