DOI: 10.1063/1.3545985. A generalized-gradient approximation exchange hole model for dispersion coefficients

A generalized-gradient approximation exchange hole model for dispersion coefficients

10.1063/1.3545985

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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 C6 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.

Bibliography

Steinmann, S. N., & Corminboeuf, C. (2011). A generalized-gradient approximation exchange hole model for dispersion coefficients. The Journal of Chemical Physics, 134(4).

Authors 2

Stephan N. Steinmann (first)
Clemence Corminboeuf (additional)

References 48 Referenced 311

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See supplementary material at http://dx.doi.org/10.1063/1.3545985 for details on C6 coefficients, the dDXDM damping function and the individual interaction energies for the S22 test set.
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Dates

Type	When
Created	14 years, 6 months ago (Jan. 28, 2011, 9:30 a.m.)
Deposited	2 years ago (Aug. 5, 2023, 5:37 a.m.)
Indexed	2 weeks, 4 days ago (Aug. 5, 2025, 8:41 a.m.)
Issued	14 years, 6 months ago (Jan. 27, 2011)
Published	14 years, 6 months ago (Jan. 27, 2011)
Published Online	14 years, 6 months ago (Jan. 27, 2011)
Published Print	14 years, 6 months ago (Jan. 28, 2011)

Funders 1

National Science Foundation 10.13039/100000001
Region: Americas
gov (National government)
Labels4
1. U.S. National Science Foundation
2. NSF
3. US NSF
4. USA NSF
Awards1
1. 200021_121577/1

BibTeX

@article{Steinmann_2011, title={A generalized-gradient approximation exchange hole model for dispersion coefficients}, volume={134}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3545985}, DOI={10.1063/1.3545985}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Steinmann, Stephan N. and Corminboeuf, Clemence}, year={2011}, month=jan }

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