Journal
PHYSICAL REVIEW B
Volume 86, Issue 16, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.165109
Keywords
-
Funding
- Academy of Finland through the COMP Centre of Excellence Grant [2012-2017]
Ask authors/readers for more resources
The recent nonlocal correlation functional of Vydrov and van Voorhis [J. Chem. Phys. 133, 244103 (2010)] is investigated and two new versions of the functional are suggested as being appropriate for describing van der Waals interactions in solids. A refitting of the original functional is demonstrated to result in very accurate interlayer binding energies for weakly bonded layered solids. A VV10 functional based on the generalized gradient approximation by Armiento and Mattsson [Phys. Rev. B 72, 085108 (2005)], while performing slightly worse for interlayer binding, is highly successful in describing the equilibrium geometries of both weakly bonded and close packed solids.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available