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arxiv: 1209.3038 · v1 · pith:XZOOVMYFnew · submitted 2012-09-13 · ❄️ cond-mat.mtrl-sci · physics.chem-ph

A van der Waals density functional for solids

classification ❄️ cond-mat.mtrl-sci physics.chem-ph
keywords functionalsolidsbindingbondeddescribinginterlayerphyswaals
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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.

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