Tractable nonlocal correlation density functionals for flat surfaces and slabs

Rydberg, Henrik; Lundqvist, Bengt I.; Langreth, David C.; Dion, Maxime

doi:10.1103/physrevb.62.6997

Cited by 140 publications

(217 citation statements)

References 36 publications

(91 reference statements)

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“…Starting from the formally exact expression of KS-DFT, the adiabatic connection fluctuation-dissipation theorem (ACFDT), for the ground-state exchangecorrelation energy, Langreth and co-workers [25] developed a so-called van der Waals density functional (vdW-DF) by making a series of reasonable approximations to yield a computationally tractable scheme.…”

Section: Introductionmentioning

confidence: 99%

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

Chai

Head‐Gordon

2008

Phys. Chem. Chem. Phys.

10,916

109

8,393

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We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functionals [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)] to include empirical atom-atom dispersion corrections. The resulting functional, ωB97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, ωB97X-D shows slight improvement over other empirical dispersion-corrected density functionals, while for covalent systems and kinetics, it performs noticeably better. Relative to our previous functionals, such as ωB97X, the new functional is significantly superior for non-bonded interactions, and very similar in performance for bonded interactions.

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Section: Introductionmentioning

confidence: 99%

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

Chai

Head‐Gordon

2008

Phys. Chem. Chem. Phys.

10,916

109

8,393

View full text Add to dashboard Cite

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“…While the LDA (and GGA also) yields by construction correct results for a system with uniform electron distribution, these approximations can not capture longrange vdW interaction in systems with sparse electron distribution and several challenges to incorporate vdW interaction in the DFT have been made. [21][22][23][24][25][26][27][28][29] Rydberg et al have actually devised a tractable scheme for planar geometry 30 and applied it to graphite and other materials of layered structure. 20,31 Their calculations for graphite have provided an improvement over the LDA and GGA results in that the interlayer binding energy as a function of the interlayer separation shows a desired behavior expected from the presence of vdW interaction.…”

Section: Introductionmentioning

confidence: 99%

Semiempirical approach to the energetics of interlayer binding in graphite

2004

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The interlayer binding energy of graphite is obtained by a semiempirical method in which ab initio calculations based on the density functional theory (DFT) are supplemented with an empirical van der Waals (vdW) interaction. The local density approximation (LDA) and generalized gradient approximation (GGA) are used in the DFT calculations, and the damping (or interpolation) function used to combine these DFT results with an empirical vdW interaction is fitted to the observed interlayer spacing and c-axis elastic constant. The interlayer binding energies calculated in the LDA and GGA are quite different, but the combined results are nearly the same, which may be a necessary condition and provide reinforcements for validating the method. The present results are also consistent with those obtained by the empirical method based on the Lennard-Jones potential, and both are in reasonable agreement with the recent experimental data. These results indicate that, in contrast to the prevailing belief, the LDA underestimates the interlayer binding energy of graphite.

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“…The many opportunities in biological systems, in organic-molecular liquids and in the carbon nanostructures motivate a continuous search for a consistent combination of traditional DFT and vdW corrections. This biophysics and nanotechnology perspective motivated our recent proposal for a vdW-DF for layered systems [1,2,3,4].…”

Section: Introductionmentioning

confidence: 99%

Van der Waals interactions of parallel and concentric nanotubes

Schröder

Hyldgaard

2003

Materials Science and Engineering: C

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For sparse materials like graphitic systems and carbon nanotubes the standard density functional theory (DFT) faces significant problems because it cannot accurately describe the van der Waals interactions that are essential to the carbon-nanostructure materials behavior. While standard implementations of DFT can describe the strong chemical binding within an isolated, single-walled carbon nanotube, a new and extended DFT implementation is needed to describe the binding between nanotubes. We here provide the first steps to such an extension for parallel and concentric nanotubes through an electron-density based description of the materials coupling to the electrodynamical field. We thus find a consistent description of the (fully screened) van der Waals interactions that bind the nanotubes across the low-electron-density voids between the nanotubes, in bundles and as multiwalled tubes.

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Tractable nonlocal correlation density functionals for flat surfaces and slabs

Cited by 140 publications

References 36 publications

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

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

Semiempirical approach to the energetics of interlayer binding in graphite

Van der Waals interactions of parallel and concentric nanotubes

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