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Abstract: A recent paper J. Chem. Phys. 132, 134705 2010 illustrated the potentialof the van der Waals density functional vdW-DF method Phys. Rev. Lett. 92,246401 2004 for efficient first-principle accounts of structure and cohesionin molecular crystals. Since then, modifications of the original vdW-DF versionidentified as vdW-DF1 has been proposed, and there is also a new versioncalled vdW-DF2 ArXiv 1003.5255, within the vdW-DF framework. Here weinvestigate the performance and nature of the modifications and the new versionfor the binding of a set of simple molecular crystals: hexamine, dodecahedrane,C60, and graphite. These extended systems provide benchmarks for computationalmethods dealing with sparse matter. We show that a previously documentedenhancement of non-local correlations of vdW-DF1 over an asymptotic atom-basedaccount close to and a few A, beyond binding separation persists in vdW-DF2.The calculation and analysis of the binding in molecular crystals requiresappropriate computational tools. In this paper, we also present details on ourreal-space parallel implementation of the vdW-DF correlation and on the methodused to generate asymptotic atom-based pair potentials based on vdW-DF.



Autor: Kristian Berland, Oyvind Borck, Per Hyldgaard

Fuente: https://arxiv.org/







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