Asymptotics of the dispersion interaction: analytic benchmarks for van der Waals energy functionals.

@article{Dobson2006AsymptoticsOT,
  title={Asymptotics of the dispersion interaction: analytic benchmarks for van der Waals energy functionals.},
  author={John F. Dobson and Angela White and {\'A}ngel Rubio},
  journal={Physical review letters},
  year={2006},
  volume={96 7},
  pages={
          073201
        }
}
We show that the usual sum of R-6 contributions from elements separated by distance R can give qualitatively wrong results for the electromagnetically nonretarded van der Waals interaction between nonoverlapping bodies. This occurs for anisotropic nanostructures that have a zero electronic energy gap, such as metallic nanotubes or nanowires, and nanolayered systems including metals and graphene planes. In all these cases our analytic microscopic calculations give an interaction falling off with… 

Tables from this paper

Van der Waals Interactions for Isolated Systems Calculated Using Density Functional Theory within Plasmon-Pole Approximation

We have developed a new method of calculating the van der Waals interaction in isolated systems on the bases of the van der Waals density functional theory. This method is designed to be absolutely

Plasmonic contribution to the van der Waals energy in strongly interacting bilayers

We investigate the van der Waals or interaction energy due to the plasmon modes in bilayer fermion and boson systems for several layer separation and coupling strength values. Interaction effects are

van der Waals density functional for solids

The recent nonlocal correlation functional of Vydrov and van Voorhis [J. Chem. Phys. 133, 244103 (2010)] is investigated and two new versions of the functional are suggested as being appropriate for

Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of asymptotic van der Waals forces

We present fully ab initio calculations of van der Waals coefficients for two different situations: (i) the interaction between hydrogenated silicon clusters and (ii) the interactions between these

Large excitonic effect on van der Waals interaction between two-dimensional semiconductors.

An exceptionally large excitonic effect on the van der Waals (vdW) interaction between two-dimensional semiconductors is unraveled using the Lifshitz theory in conjunction with the ab initio GW plus

Semiempirical van der Waals method for two-dimensional materials with incorporated dielectric functions

A density functional theory based semiempirical van der Waals (vdW) method with dielectric functions being incorporated is developed for two-dimensional materials. The coefficients of interatomic

Van der Waals interactions at surfaces by density functional theory using Wannier functions.

The method, recently developed to include van der Waals interactions in the density functional theory by using the maximally localized Wannier functions, is extended to the case of atoms and

Graphene on the Ir(111) surface: from van der Waals to strong bonding

We calculated the properties of a graphene monolayer on the Ir(111) surface, using the model in which the periodicities of the two structures are assumed equal, instead of the observed slight

Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond

We derive the exchange-correlation potential corresponding to the nonlocal van der Waals density functional [M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett.

Dynamical screening of the van der Waals interaction between graphene layers

The interaction between graphene layers is analyzed combining local orbital DFT and second order perturbation theory and the linear combination of atomic orbitals-orbital occupancy (LCAO-OO) formalism, which results in a graphene-graphene interaction energy of 70 ± 5 meV/atom in reasonable agreement with the experimental evidence.
...

References

SHOWING 1-10 OF 66 REFERENCES

van der Waals Energies in Density Functional Theory

In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional

Van der Waals density functional for layered structures.

These key examples show that the DFT with the generalized-gradient approximation does not apply for calculating properties of sparse matter, while use of the fully nonlocal version appears to be one way to proceed.

van der Waals density functional for general geometries.

The proposed functional, which includes van der Waals forces in a seamless fashion, is applied to rare gas and benzene dimers, where it is shown to give a realistic description.

Energy-optimized local exchange-correlation kernel for the electron gas: Application to van der Waals forces

We derive and parametrize a local, instantaneous exchange-correlation kernel fxc for the interacting electron gas. Our kernel is "energy optimized:" that is, it is chosen so that it leads, via the

Testing the local density approximation with energy-versus-separation curves of jellium slab pairs

We explore the successes and failures of the local-density approximation (LDA) in predicting the attractive force and energetics of attraction between two jellium metals. We model the metals by two

Surface energy of a bounded electron gas: Analysis of the accuracy of the local-density approximation via ab initio self-consistent-field calculations

We report an {ital ab initio} evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change

SUCCESSFUL TEST OF A SEAMLESS VAN DER WAALS DENSITY FUNCTIONAL

We report the first microscopic (RPA) calculation of the van der Waals interaction between two self-consistent jellium metal slabs—from asymptotic separations down to full contact. We also present

First-principles study of the electronic properties of graphite.

The agreement obtained in the framework of the density-functional theory for electronic energies at the Fermi level is surprisingly good.
...