Evaluation of New Density Functional with Account of van der Waals Forces by Use of Experimental H2 Physisorption Data on Cu(111)

Abstract

Detailed experimental data for physisorption potential-energy curves of H2 on low-indexed faces of Cu challenge theory. Recently, density-functional theory has been developed to also account for nonlocal correlation effects, including van der Waals forces. We show that one functional, denoted vdW-DF2, gives a potential-energy curve promisingly close to the experiment-derived physisorptionenergy curve. The comparison also gives indications for further improvements of the functionals.

References in corpus (2)

• A Higher-Accuracy van der Waals Density Functional
• Structure and binding in crystals of cage-like molecules: hexamine and platonic hydrocarbons

Cited by in corpus (21)

• Perspective on density functional theory
• van der Waals forces in density functional theory: The vdW-DF method
• An exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
• Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
• DFT: A Theory Full of Holes?
• Next-generation non-local van der Waals density functional
• van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
• An analysis of van der Waals density functional components: Binding and corrugation of benzene and C60 on boron nitride and graphene
• Interpretation of van der Waals density functionals
• Thermodynamic Screening of Metal-Substituted MOFs for Carbon Capture
• Screening nature of the van der Waals density functional method: A review and analysis of the many-body physics foundation
• Benchmarking van der Waals Density Functionals with Experimental Data: Potential Energy Curves for H2 Molecules on Cu(111), (100), and (110) Surfaces
• Van der Waals Interactions in Density Functional Theory by combining the Quantum Harmonic Oscillator-model with Localized Wannier Functions
• Finite-temperature properties of non-magnetic transition metals: Comparison of the performance of constraint-based semi and nonlocal functionals
• Signatures of van der Waals binding: a coupling-constant scaling analysis
• Response of the Shockley surface state to an external electrical field: A density-functional theory study of Cu(111)
• van der Waals-corrected Density Functional Theory simulation of adsorption processes on noble-metal surfaces: Xe on Ag(111), Au(111), and Cu(111)
• Methylbenzenes on graphene
• vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
• A Harris-type van der Waals density functional scheme
• Interface Characteristics at an Organic/Metal Junction: Pentacene on Cu Stepped Surfaces