Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals.

@article{Marom2011DispersionIW,
  title={Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals.},
  author={Noa Marom and Alexandre Tkatchenko and Mariana Rossi and Vivekanand V. Gobre and Oded Hod and Matthias Scheffler and Leeor Kronik},
  journal={Journal of chemical theory and computation},
  year={2011},
  volume={7 12},
  pages={3944-51}
}
We present a comparative assessment of the accuracy of two different approaches for evaluating dispersion interactions: interatomic pairwise corrections and semiempirical meta-generalized-gradient-approximation (meta-GGA)-based functionals. This is achieved by employing conventional (semi)local and (screened-)hybrid functionals, as well as semiempirical… CONTINUE READING