# 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

- ChemistryJ. Comput. Chem.
- 2006

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.

- ChemistryThe Journal of chemical physics
- 2009

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.

- Chemistry, PhysicsThe Journal of chemical physics
- 2009

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.

- ChemistryPhysical chemistry chemical physics : PCCP
- 2007

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

- ChemistryJ. Comput. Chem.
- 2004

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

- ChemistryJ. Comput. Chem.
- 2007

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.

- ChemistryPhysical chemistry chemical physics : PCCP
- 2008

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.

- PhysicsThe journal of physical chemistry. A
- 2008

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.

- ChemistryJournal of chemical theory and computation
- 2009

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

- Chemistry
- 2005

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…