Dispersion interactions in density-functional theory

Authors

  • Erin R. Johnson,

    1. Department of Chemistry, Duke University, Durham, NC 27708, USA
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  • Iain D. Mackie,

    1. National Institute for Nanotechnology, 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2M9, Canada
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  • Gino A. DiLabio

    Corresponding author
    1. National Institute for Nanotechnology, 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2M9, Canada
    • National Institute for Nanotechnology, 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2M9, Canada.
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    • 2008 awardee of the Journal of Physical Organic Chemistry Award for Early Excellence in Physical Organic Chemistry. The award was presented at the 32nd Reaction Mechanisms Conference in Chapel Hill, North Carolina in June 2008.


Abstract

Density-functional theory (DFT) allows for the calculation of many chemical properties with relative ease, thus making it extremely useful for the physical organic chemistry community to understand and focus on various experiments. However, density-functional techniques have their limitations, including the ability to satisfactorily describe dispersion interactions. Given the ubiquitous nature of dispersion in chemical and biological systems, this is not a trivial matter. Recent advances in the development of DFT methods can treat dispersion. These include dispersion-corrected DFT (using explicit, attractive dispersion terms), parameterized functionals, and dispersion-correcting potentials, all of which can dramatically improve performance for dispersion-bound species. In this perspective, we highlight the achievements made in modeling dispersion using DFT. We hope that this will provide valuable insight to both computational chemists and experimentalists, who aim to study physical processes driven by dispersion interactions. Copyright © 2009 John Wiley & Sons, Ltd.

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