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A density-functional model of the dispersion interaction.

Axel D Becke1, Erin R Johnson

  • 1Department of Chemistry, Queen's University, Kingston, Ontario K7L 3N6, Canada. becke@chem.queensu.ca

The Journal of Chemical Physics
|October 29, 2005
PubMed
Summary

A new model accurately predicts molecular interactions using only electron density, improving upon previous orbital-dependent methods. This approach offers significant computational advantages for studying dispersion forces.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Theoretical chemistry

Background:

  • Dispersion interactions are crucial for understanding molecular behavior.
  • Previous models relied on computationally intensive orbital-dependent calculations.
  • Accurate prediction of C6 coefficients and complex geometries is essential.

Purpose of the Study:

  • To develop a density-functional reformulation of a parameter-free dispersion model.
  • To eliminate the need for explicit orbital calculations.
  • To maintain high accuracy while improving computational efficiency.

Main Methods:

  • Reformulation of an existing dispersion model using density-functional theory.
  • Dependence solely on total electron density, its gradient, and Laplacian.

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  • Inclusion of kinetic-energy density as a key component.

    • Main Results:

    • The density-functional model achieves accuracy comparable to the orbital-dependent version.
    • The new model successfully predicts interatomic and intermolecular C6 dispersion coefficients.
    • Geometries and binding energies of intermolecular complexes are accurately reproduced.

    Conclusions:

    • A computationally efficient, density-dependent model for dispersion interactions has been developed.
    • This approach simplifies calculations without sacrificing accuracy.
    • The model holds promise for broader applications in computational chemistry.