Versatile van der Waals density functional based on a meta-generalized gradient approximation
Genre
Journal ArticleDate
2016-01-01Author
Peng, HYang, ZH
Perdew, JP
Sun, J
Permanent link to this record
http://hdl.handle.net/20.500.12613/5744
Metadata
Show full item recordDOI
10.1103/PhysRevX.6.041005Abstract
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.Citation to related work
American Physical Society (APS)Has part
Physical Review XADA compliance
For Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.eduae974a485f413a2113503eed53cd6c53
http://dx.doi.org/10.34944/dspace/5726
Scopus Count
Collections
Except where otherwise noted, this item's license is described as http://creativecommons.org/licenses/by/3.0/