Density-functional account of van der Waals forces between parallel surfaces

Andersson, Ylva; Hult, Erika; Apell, P.; Langreth, David C.; Lundqvist, Bengt I.

doi:10.1016/s0038-1098(98)00080-5

Cited by 31 publications

(34 citation statements)

References 18 publications

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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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Section: Introductionmentioning

confidence: 99%

Semiempirical approach to the energetics of interlayer binding in graphite

2004

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“…19,10 This functional has later been rederived from a different point of view, using a direct local approximation for the response. 13 The failure for large bodies has then been remedied by introducing more accurate electrodynamics, first only for macroscopic objects, 10,20 but later for all objects 11 . The resulting unified asymptotic functional, which corresponds to a local approximation to the screened response, has been tested for a large number of different systems, 11 giving very reasonable results for atoms, molecules, and surfaces.…”

Section: Introductionmentioning

confidence: 99%

“…The resulting unified asymptotic functional, which corresponds to a local approximation to the screened response, has been tested for a large number of different systems, 11 giving very reasonable results for atoms, molecules, and surfaces. 20 Another approach uses a local approximation for the Kohn-Sham response of the noninteracting system, which gives a saturated functional when applied to two interacting jellium slabs. 16 Finally, an approach with calculations in the time domain 14 is shown to give very accurate results for He-He and He-H interactions.…”

Section: Introductionmentioning

confidence: 99%

Density-functional calculation of van der Waals forces for free-electron-like surfaces

et al. 2001

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“…Our theoretical method is based on density-functional theory ͑DFT͒, and we compare calculations where the exchangecorrelation energy is calculated in the local-density approximation ͑LDA͒, 10 the generalized gradient approximation ͑GGA͒, 11 and an approach based on recent advances in the description of van der Waals forces in DFT. [12][13][14][15] To our knowledge, this is the first time such an approach has been used to calculate binding energies.…”

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confidence: 99%

“…Furthermore, the van der Waals attraction between two parallel surfaces is known to have a power law decay at large distances, 26,13,14 while the interaction energy calculated within LDA or GGA has an exponential decay. It is therefore clear that neither approximation is usable for investigating the large d limit.…”

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confidence: 99%