Work

A generalized-gradient approximation exchange hole model for dispersion coefficients

Year: 2011

Type: article

Abstract: A simple method for computing accurate density-dependent dispersion coefficients is presented. The dispersion coefficients are modeled by a generalized gradient-type approximation to Becke and Johnson's exchange hole dipole moment formalism. Our most cost-effective variant, based on a disjoint description of atoms in a molecule, gives mean absolute errors in the C(6) coefficients for 90 complexes below 10%. The inclusion of the missing long-range van der Waals interactions in density functionals using the derived coefficients in a pair wise correction leads to highly accurate typical noncovalent interaction energies.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.3545985

Authors: Stephan N. Steinmann, Clemence Corminboeuf

Institution: École Polytechnique Fédérale de Lausanne

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: National Science Foundation, École Polytechnique Fédérale de Lausanne

Award: G48465567