Interpretation of van der Waals density functionals

@article{Hyldgaard2014InterpretationOV,
  title={Interpretation of van der Waals density functionals},
  author={Per Hyldgaard and Kristian Berland and Elsebeth Schroder},
  journal={Physical Review B},
  year={2014},
  volume={90},
  pages={075148}
}
The nonlocal correlation energy in the van der Waals density functional (vdW-DF) method can be interpreted in terms of a coupling of zero-point energies of characteristic modes of semilocal exchange-correlation (xc) holes. These xc holes reflect the internal functional in the framework of the vdW-DF method. We explore the internal xc hole components, showing that they share properties with those of the generalized-gradient approximation. We use these results to illustrate the nonlocality in the… 
View PDF on arXiv
61 Citations
Background Citations
10
Methods Citations
7
Results Citations
2

Figures from this paper

61 Citations

van der Waals forces in density functional theory: a review of the vdW-DF method

A density functional theory that accounts for van der Waals interactions in condensed matter, materials physics, chemistry, and biology is reviewed and the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.

The vdW-DF Family of Non-Local Exchange-Correlation Functionals

First Principles Study on Solid Oxygen Using Van Der Waals Density Functional

Screening nature of the van der Waals density functional method: a review and analysis of the many-body physics foundation

The extent to which the strictly nonempirical vdW-DF-cx formulation can serve as a systematic extension of the constraint-based semilocal functionals is explored.

Image potential states from the van der Waals density functional.

It is found that although it does not yield the correct image potential outside the surface, the van der Waals density functional improves the description of image potential states because of the nonlocal correlation potential.

Signatures of van der Waals binding: A coupling-constant scaling analysis

The van der Waals (vdW) density functional (vdW-DF) method [Rep. Prog. Phys. 78, 066501 (2015)RPPHAG0034-488510.1088/0034-4885/78/6/066501] describes dispersion or vdW binding by tracking the effects…

Reduced-gradient analysis of van der Waals complexes

Different methods to describe dispersion interactions within density functional theory have been developed, which is essential to describe binding in van der Waals complexes. However, several key…

van der Waals density functional with corrected C6 coefficients

The non-local van der Waals density functional (vdW-DF) has had tremendous success since its inception in 2004 due to its constraint-based formalism that is rigorously derived from a many-body…

Improved proton-transfer barriers with van der Waals density functionals: Role of repulsive non-local correlation.

Proton-transfer (PT) between organic complexes is a common and important biochemical process. Unfortunately, PT energy barriers are difficult to accurately predict using density functional theory…

Van der Waals interactions and the properties of graphite and 2H-, 3R- and 1T-MoS2: A comparative study

...

References

SHOWING 1-10 OF 76 REFERENCES

Testing several recent van der Waals density functionals for layered structures.

  • T. Björkman
  • Materials Science
    The Journal of chemical physics
  • 2014
Six recently developed exchange functionals for pairing with two different versions of van der Waals density functionals (vdW-DF) are tested for weakly bonded solids, and the overall performance for lattice constants is good.

Phys

  • Rev. B 89, 035412
  • 2014

Phys

  • Rev. Lett. 92, 246401
  • 2004

Phys

  • Rev. B 46, 12947 (1992). 075148-11 HYLDGAARD, BERLAND, AND SCHRÖDER PHYSICAL REVIEW B 90, 075148
  • 2014

Phys

  • 43, 1569
  • 1965

Phys

  • Rev. B 44, 4032(R)
  • 1991

Phys

  • Rev. B 20, 3136
  • 1979

Phys

  • Rev. Lett. 59, 497
  • 1987

Phys

  • Rev. B 87, 205421
  • 2013

Phys

  • Rev. B 26, 2810
  • 1982
...