articleThe Journal of Chemical PhysicsApr 1, 2016GREEN OA

Perspective: How good is DFT for water?

MJMichael J. GillanDADario AlfèAMAngelos Michaelides

London Centre for Nanotechnology · Thomas Young Centre · +1 more institution

PubMed
Indexed inarxivcrossrefpubmed

Abstract

Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry, surface science, biology, and the earth sciences. Nevertheless, many widely used approximations for the exchange-correlation (XC) functional describe the properties of pure water systems with an accuracy that is not fully satisfactory. The explicit inclusion of dispersion interactions generally improves the description, but there remain large disagreements between the predictions of different dispersion-inclusive methods. We present here a review of DFT work on water clusters, ice structures, and liquid water, with the aim of…

Citation impact

712
total citations
FWCI
50.35
Percentile
100%
References
313
Citations per year

Authors

3
  • MJ
    Michael J. GillanCorresponding

    London Centre for Nanotechnology, Thomas Young Centre, University College London

  • DA
    Dario Alfè

    London Centre for Nanotechnology, Thomas Young Centre, University College London

  • AM
    Angelos Michaelides

    London Centre for Nanotechnology, Thomas Young Centre, University College London

Topics & keywords

Topics
Keywords
  • Liquid water
  • Dispersion (optics)
  • Variety (cybernetics)
  • Range (aeronautics)
  • Work (physics)
  • Strengths and weaknesses
  • Density functional theory
  • Simple (philosophy)
No related works found for this paper.

Funding