Density Functional for van der Waals Forces at Surfaces

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

doi:10.1103/physrevlett.77.2029

Cited by 113 publications

(95 citation statements)

References 28 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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“…It gives surprisingly good results for small objects, but fails for macroscopic bodies. 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 .…”

Section: Introductionmentioning

confidence: 99%

“…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%

“…Recently, a number of studies of van der Waals interactions in DFT have been performed. [8][9][10][11][12][13][14][15][16][17][18] On the one hand, there have been investigations of how different existing approximations for exchange and correlation mimic the van der Waals interactions, 17,18 indicating the arbitrariness of the method. In one study, explicit long-range expressions have been added, 15 showing the need for inclusion of the van der Waals interaction to correctly predict binding energies.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2001

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“…6 A somewhat different DFT approach has been introduced recently. Both Andersson et al [7][8][9][10] and Dobson and Dinte 11 have considered energy functionals which approximate the Van der Waals forces for two well-separated systems. Both these approaches and our own approach address the long-range behavior only.…”

Section: Introductionmentioning

confidence: 99%

Density functional results for isotropic and anisotropic multipole polarizabilities and C6, C7, and C8 Van der Waals dispersion coefficients for molecules

Osinga

Gisbergen

Snijders

et al. 1997

The Journal of Chemical Physics

110

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The generalized gradient-approximated ͑GGA͒ energy functionals used in density functional theory ͑DFT͒ provide accurate results for many different properties. However, one of their weaknesses lies in the fact that Van der Waals forces are not described. In spite of this, it is possible to obtain reliable long-range potential energy surfaces within DFT. In this paper, we use time-dependent density functional response theory to obtain the Van der Waals dispersion coefficients C 6 , C 7 , and C 8 ͑both isotropic and anisotropic͒. They are calculated from the multipole polarizabilities at imaginary frequencies of the two interacting molecules. Alternatively, one might use one of the recently-proposed Van der Waals energy functionals for well-separated systems, which provide fairly good approximations to our isotropic results. Results with the local density approximation ͑LDA͒, Becke-Perdew ͑BP͒ GGA and the Van Leeuwen-Baerends ͑LB94͒ exchange-correlation potentials are presented for the multipole polarizabilities and the dispersion coefficients of several rare gases, diatomics and the water molecule. The LB94 potential clearly performs best, due to its correct Coulombic asymptotic behavior, yielding results which are close to those obtained with many-body perturbation theory ͑MBPT͒. The LDA and BP results are systematically too high for the isotropic properties. This becomes progressively worse for the higher dispersion coefficients. The results for the relative anisotropies are quite satisfactory for all three potentials, however.

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Density Functional for van der Waals Forces at Surfaces

Cited by 113 publications

References 28 publications

Semiempirical approach to the energetics of interlayer binding in graphite

Semiempirical approach to the energetics of interlayer binding in graphite

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

Density functional results for isotropic and anisotropic multipole polarizabilities and C6, C7, and C8 Van der Waals dispersion coefficients for molecules

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