A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

@article{Grimme2010ACA,
  title={A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.},
  author={Stefan Grimme and Jens Antony and Stephan Ehrlich and Helge Krieg},
  journal={The Journal of chemical physics},
  year={2010},
  volume={132 15},
  pages={
          154104
        }
}
The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingredients are atom-pairwise specific dispersion coefficients and cutoff radii that are both computed from first principles. The coefficients for new eighth-order dispersion terms are computed using established recursion relations. System (geometry) dependent information is used for… 

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References

SHOWING 1-10 OF 117 REFERENCES

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed. It is based on Becke's power‐series ansatz from 1997

An efficient algorithm for the density-functional theory treatment of dispersion interactions.

The quasi-self-consistent-field dispersion-corrected density-functional theory formalism (QSCF-DC-DFT) is developed and presented as an efficient and reliable scheme for the DFT treatment of van der

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation.

A new method to calculate the atom-atom dispersion coefficients in a molecule is proposed for the use in density functional theory with dispersion (DFT-D) correction, applicable to any geometry, free from physical constants such as van der Waals radii or atomic polarizabilities, and computationally very efficient.

Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability.

A significant increase of the accuracy for non-covalent interactions is obtained and the corrected B2PLYP DHDF provides one of the lowest ever obtained Mean Absolute Deviations (MAD) for the S22 set (0.2-0.3 kcal mol(-1).

Accurate description of van der Waals complexes by density functional theory including empirical corrections

The DFT‐D‐BLYP model seems to be even superior to standard MP2 treatments that systematically overbind, and the approach is suggested as a practical tool to describe the properties of many important van der Waals systems in chemistry.

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

Results including the empirical dispersion term are clearly superior to all pure density functionals investigated and even surpass the MP2/cc‐pVTZ method.

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections.

The re-optimization of a recently proposed long-range corrected hybrid density functional, omegaB97X-D, to include empirical atom-atom dispersion corrections yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions.

Toward an accurate and efficient theory of physisorption. I. Development of an augmented density-functional theory model.

The first sec and paper in this series will describe the use of the DFdD method for physisorption for the previously well-studied (but not solved) case of Xe/Cu(111).

Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory.

It is shown that the universal damping function of Tang and Toennies (TT) that includes higher-order correction terms (R(-8) and R(-10) dependent) reduces the intramolecular errors more efficiently, without altering the long-range correction.

Van der Waals interactions studied by density functional theory

A new density functional theory (DFT) for calculations of van der Waals (vdW) complexes is presented. In this scheme, a long-range-corrected exchange-correlation functional is combined with a new
...