A Higher-Accuracy van der Waals Density Functional

Abstract

We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient correction in determining the vdW kernel. The predicted binding energy, equilibrium separation, and potential-energy curve shape are close to those of accurate quantum chemical calculations on 22 duplexes. We anticipate the enabling of chemically accurate calculations in sparse materials of importance for condensed-matter, surface, chemical, and biological physics.

14 pages, 10 figures

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• Elastic properties of moiré lattices in epitaxial two-dimensional materials
• Dimerization of dehydrogenated polycyclic aromatic hydrocarbons on graphene
• Anharmonic Phonons and Anomalous Thermal Expansion of Graphite
• Charge Orders in Fully Intercalated Bilayer TaSe${}_2$: Dependence on Interlayer Stacking and Intercalation Sites
• The linear-mixing approximation in silica-water mixtures at planetary conditions
• Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach
• Role of host/guest coupling in stabilizing the phases of the over-tolerant hybrid perovskite MHyPbX3
• Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method
• Genuine Ohmic van der Waals contact between indium and MoS2
• First-Principles study of an S = 1 quasi-1D quantum molecular magnetic material
• Machine-Learned Bond-Order Potential for Exploring the Configuration Space of Carbon
• Carbon and Boron Nitride nanostructures for Hydrogen storage applications through a theoretical perspective
• Nature of frontier quasi-particle states in nitrogen-base systems
• Prediction of NMR Parameters and geometry in 133Cs-containing compounds using Density Functional Theory
• Atomistic Modeling of Methane and Carbon Dioxide Structure I Gas Hydrates Under Pressure: Guest Effects and Properties
• Benchmarking of Oxygen Adsorption using TPD Spectroscopy for Accurate DFT Prediction of ORR on Anatase Titanium Dioxide (101)
• The Nature of Interlayer Binding and Stacking of $sp$-$s{p}^2$ Hybridized Carbon Layers: A Quantum Monte Carlo Study
• One-dimensional Si chains embedded in Pt(111)and protected by a hexagonal boron-nitride monolayer
• Effects of thermal, elastic, and surface properties on the stability of SiC polytypes
• Thermodynamical study of N${}_2$ clathrate hydrate from DFT calculations
• Material gain and eight-band k.p description for selected perovskites
• Electronic structure of liquid xenon in the context of light dark matter direct detection
• Mg decorated Boron doped Graphene for Hydrogen Storage
• Hot Electron-Driven Structural Expansion and Magnetic Collapse in Bilayer FeSe
• Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion
• Importance of van der Waals interactions in hydrogen adsorption on a silicon-carbide nanotube revisited with vdW-DFT and quantum Monte Carlo
• Phase Transition Mechanism of Hexagonal Graphite to Hexagonal and Cubic Diamond: Ab-initio Simulation
• Two ultra-stable novel allotropes of Tellurium few-layers
• The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
• A Gd@C82-based single molecular electret device with switchable electrical polarization
• Periodically Spaced CaF${}_2$ Semi-Insulating Thin Ribbons Growth Study on the Si(100) Surface
• Exchange-Correlation Functionals in 2D Materials: Applications, Challenges, and Limitations
• A Denser Hydrogen Inferred from First-Principles Simulations Challenges Jupiter's Interior Models