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

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 r VV 10 , the revised Vydrov–van Voorhis nonlocal correlation functional. The resultant SCAN + r VV 10 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.
 [1] ;  [1] ;  [2] ;  [1]
  1. Temple Univ., Philadelphia, PA (United States). Dept. of Physics
  2. Temple Univ., Philadelphia, PA (United States). Dept. of Physics. Dept. of Chemistry
Publication Date:
Grant/Contract Number:
Published Article
Journal Name:
Physical Review. X
Additional Journal Information:
Journal Volume: 6; Journal Issue: 4; Journal ID: ISSN 2160-3308
American Physical Society
Research Org:
Temple Univ., Philadelphia, PA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; chemical bonding; Van der Waals interaction; graphene; density functional theory; meta-GGA; condensed matter and materials physics; atomic, molecular and optical
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1362280