Atom-Centered Potentials to Describe Dispersion Forces in Density Functional Theory

Authors

  • I-Chun Lin
  • Ursula Röthlisberger

DOI:

https://doi.org/10.2533/chimia.2008.231

Keywords:

Density functional theory, Dispersion forces, Dispersion-corrected atom-centered potentials

Abstract

London dispersion forces are of primordial importance in chemical and biological systems. The Kohn–Sham formalism of density functional theory combined with many popular approximated exchange-correlation functionals either provides sporadic results or fails completely to account for these forces. Dispersion-corrected atom-centered potentials mimic the effect of these forces via atomic orbital-dependent nonlocal potentials whose parameters are obtained by calibrating against references of chosen accuracy. This scheme has shown encouraging outcomes despite its empiricism; the aim of this communication is to give a brief review on the development and applications to date of this promising approach.

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Published

2008-04-30