Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

• Published in: Physical review. X Vol. 6; no. 4; p. 041005
• Main Authors: Peng, Haowei, Yang, Zeng-Hui, Perdew, John P., Sun, Jianwei
• Format: Journal Article
• Language: English
• Published: College Park American Physical Society 01.10.2016
• Subjects: Accuracy; Approximation; atomic, molecular and optical; Benzene; Bilayers; Binding energy; catalysis (heterogeneous), solar (photovoltaic), energy storage (including batteries and capacitors), hydrogen and fuel cells, defects, mechanical behavior, materials and chemistry by design, synthesis (novel materials); chemical bonding; Chemical bonds; Chemists; condensed matter and materials physics; Constants; Covalence; Covalent bonds; Density functional theory; Graphene; Heterostructures; Hydrocarbons; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Interlayers; Lattice parameters; Layered materials; MATERIALS SCIENCE; Materials selection; Mathematical analysis; meta-GGA; Metal surfaces; Nickel; Physicists; Rare gases; Van der Waals interaction; Versatility
• ISSN: 2160-3308; 2160-3308
• DOI: 10.1103/PhysRevX.6.041005

A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short- and intermediate-range interactions with the long-range vdW interaction from rVV10 , the revised Vydrov–van Voorhis nonlocal correlation functional. The resultant SCAN+rVV10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies and lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co(0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 Å for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.