DOI: 10.1063/1.2065267. A density-functional model of the dispersion interaction

A density-functional model of the dispersion interaction

10.1063/1.2065267

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We have recently introduced [J. Chem. Phys. 122, 154104 (2005)] a simple parameter-free model of the dispersion interaction based on the instantaneous in space, dipole moment of the exchange hole. The model generates remarkably accurate interatomic and intermolecular C6 dispersion coefficients, and geometries and binding energies of intermolecular complexes. The model involves, in its original form, occupied Hartree-Fock or Kohn-Sham orbitals. Here we present a density-functional reformulation depending only on total density, the gradient and Laplacian of the density, and the kinetic-energy density. This density-functional model performs as well as the explicitly orbital-dependent model, yet offers obvious computational advantages.

Bibliography

Becke, A. D., & Johnson, E. R. (2005). A density-functional model of the dispersion interaction. The Journal of Chemical Physics, 123(15).

Authors 2

Axel D. Becke (first)
Erin R. Johnson (additional)

References 36 Referenced 1,385

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Dates

Type	When
Created	19 years, 10 months ago (Oct. 12, 2005, 6:20 p.m.)
Deposited	2 years, 1 month ago (July 3, 2023, 9:01 p.m.)
Indexed	19 hours, 9 minutes ago (Aug. 21, 2025, 2:10 p.m.)
Issued	19 years, 10 months ago (Oct. 14, 2005)
Published	19 years, 10 months ago (Oct. 14, 2005)
Published Online	19 years, 10 months ago (Oct. 14, 2005)
Published Print	19 years, 10 months ago (Oct. 15, 2005)

Funders 0

None

BibTeX

@article{Becke_2005, title={A density-functional model of the dispersion interaction}, volume={123}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2065267}, DOI={10.1063/1.2065267}, number={15}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Becke, Axel D. and Johnson, Erin R.}, year={2005}, month=oct }

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