articleReports on Progress in PhysicsMay 15, 2015BRONZE OA

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

KBKristian BerlandVRValentino R CooperKLKyuho LeeESElsebeth SchröderTTT Thonhauser

Chalmers University of Technology · Oak Ridge National Laboratory · +3 more institutions

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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…

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Authors

7
  • KB
    Kristian BerlandCorresponding

    Chalmers University of Technology

  • VR
    Valentino R Cooper

    Oak Ridge National Laboratory

  • KL
    Kyuho Lee

    Lawrence Berkeley National Laboratory, University of California, Berkeley

  • ES
    Elsebeth Schröder

    Chalmers University of Technology

  • TT
    T Thonhauser

    Wake Forest University

Topics & keywords

Topics
Keywords
  • van der Waals force
  • London dispersion force
  • Van der Waals surface
  • Density functional theory
  • Hamaker constant
  • Dispersion (optics)
  • Theorem of corresponding states
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