van der Waals forces in density functional theory: a review of the vdW-DF method

  • Kristian Berland
  • , Valentino R. Cooper
  • , Kyuho Lee
  • , Elsebeth Schröder
  • , T. Thonhauser
  • , Per Hyldgaard
  • , Bengt I. Lundqvist

    Research output: Contribution to journalArticlepeer-review

    715 Scopus citations

    Abstract

    A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.

    Original languageEnglish
    Article number066501
    JournalReports on Progress in Physics
    Volume78
    Issue number6
    DOIs
    StatePublished - Jun 1 2015

    Keywords

    • Density functional theory
    • Intramolecular forces
    • London dispersion interaction
    • Molecular crystals
    • Physisorption
    • Sparse matter
    • Van der Waals forces

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