A van der Waals density functional for solids
arXiv:1209.3038 · doi:10.1103/PhysRevB.86.165109
Abstract
The recent non-local 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.
Accepted for publication in Phys. Rev. B
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