期刊
PHYSICAL REVIEW B
卷 86, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.165109
关键词
-
资金
- Academy of Finland through the COMP Centre of Excellence Grant [2012-2017]
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.
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