A van der Waals density functional for solids

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

References in corpus (6)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• A Higher-Accuracy van der Waals Density Functional
• Nonlocal van der Waals density functional: The simpler the better
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• van der Waals density functional with corrected $C_6$ coefficients
• Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding