Metal surface energy: Persistent cancellation of short-range correlation effects beyond the random phase approximation

Pitarke, J. M.; Perdew, John P.

doi:10.1103/physrevb.67.045101

Cited by 42 publications

(73 citation statements)

References 43 publications

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“…Figure 1 shows surface energy enhancements relative to LSDA. The likely "range of the possible" for e surf xc extends from TPSS meta-GGA [3,7] or RPA+ [23] at the low end of what is possible (in agreement with the most recent Quantum Monte Carlo calculations [24]) to the RPA-like Pitarke-Perdew (PP) [25] value at the high end. The TPSS value probably provides the best value that a GGA should try to achieve.…”

supporting

confidence: 78%

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

et al. 2008

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supporting

confidence: 78%

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

et al. 2008

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“…We use the traditional-DFT-GGA results, obtained in a plane-wave implementation, 42 as the starting point for vdW-DF calculations of the intertube binding. 22,23 Recent density functional approximations 20,22,23,[43][44][45][46][47][48][49] extend traditional DFT to provide a seamless, parameter-free characterization of the vdW binding without introducing double counting at separations with finite overlap of electron densities. In our vdW-DF method, 22,23 we extract the exchange from GGA calculations but supplement the local density approximation for the correlation energy by a nonlocal correlation energy contribution E c nl .…”

Section: Regimes Of Nanotube Interactionsmentioning

confidence: 99%

Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results

2008

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The dispersive interaction between nanotubes is investigated through ab initio theory calculations and in an analytical approximation. A van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92, 246401 (2004)] is used to determine and compare the binding of a pair of nanotubes as well as in a nanotube crystal. To analyze the interaction and determine the importance of morphology, we furthermore compare results of our ab initio calculations with a simple analytical result that we obtain for a pair of well-separated nanotubes. In contrast to traditional density functional theory calculations, the vdW-DF study predicts an intertube vdW bonding with a strength that is consistent with recent observations for the interlayer binding in graphitics. It also produce a nanotube wall-to-wall separation which is in very good agreement with experiments. Moreover, we find that the vdW-DF result for the nanotube-crystal binding energy can be approximated by a sum of nanotube-pair interactions when these are calculated in vdW-DF. This observation suggests a framework for an efficient implementation of quantum-physical modeling of the CNT bundling in more general nanotube bundles, including nanotube yarn and rope structures.

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“…Recent years have seen a revival of interest in the random phase approximation (RPA) and its extensions, both in the framework of Kohn-Sham density functional theory (KS-DFT) 1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17 and within Green's function-based many-body theory for ground state properties. 18,19,20,21,22 Within KS-DFT, the RPA for the energy and response function of the homogeneous electron gas played an important role in the development of the localdensity approximation (LDA) as well as the generalized gradient approximation (GGA) for the exchange-correlation (XC) energy functional E xc .…”

Section: Introductionmentioning

confidence: 99%

Random-phase-approximation-based correlation energy functionals: Benchmark results for atoms

Jiang

Engel²

2007

The Journal of Chemical Physics

112

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The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some of the fundamental limitations of the local density and generalized gradient approximations, as for instance their inability to account for dispersion forces. First results for atoms, however, indicate that the RPA overestimates correlation effects as much as the orbital-dependent functional obtained by a second order perturbation expansion on the basis of the KS Hamiltonian. In this contribution, three simple extensions of the RPA are examined, (a) its augmentation by an LDA for short-range correlation, (b) its combination with the second order exchange term, and (c) its combination with a partial resummation of the perturbation series including the second order exchange. It is found that the ground state and correlation energies as well as the ionization potentials resulting from the extensions (a) and (c) for closed sub-shell atoms are clearly superior to those obtained with the unmodified RPA. Quite some effort is made to ensure highly converged RPA data, so that the results may serve as benchmark data. The numerical techniques developed in this context, in particular for the inherent frequency integration, should also be useful for applications of RPA-type functionals to more complex systems.

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Metal surface energy: Persistent cancellation of short-range correlation effects beyond the random phase approximation

Cited by 42 publications

References 43 publications

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results

Random-phase-approximation-based correlation energy functionals: Benchmark results for atoms

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