2010/07/19 by Kristian Berland, Øyvind Borck, Oyvind Borck +1 · 3 citations
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Atom (system on chip) #Computer science #Density functional theory #Graphene research and applications #High-pressure geophysics and materials #Molecular physics #Molecule #Physics #Quantum mechanics #Space (punctuation) #Statistical physics #cond-mat.mtrl-sci #van der Waals force
paper · pdf · doi:10.1016/j.cpc.2010.12.025
5 pages, 4 figures
arxiv created 2010/07/19 · openalex publication_date 2010/12/24 · arxiv updated 2015/05/19 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
A recent paper [J. Chem. Phys. 132, 134705 (2010)] illustrated the potential of the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004)] for efficient first-principle accounts of structure and cohesion in molecular crystals. Since then, modifications of the original vdW-DF version (identified as vdW-DF1) has been proposed, and there is also a new version called vdW-DF2 [ArXiv 1003.5255], within the vdW-DF framework. Here we investigate the performance and nature of the modifications and the new version for the binding of a set of simple molecular crystals: hexamine, dodecahedrane, C60, and graphite. These extended systems provide benchmarks for computational methods dealing with sparse matter. We show that a previously documented enhancement of non-local correlations of vdW-DF1 over an asymptotic atom-based account close to and a few A, beyond binding separation persists in vdW-DF2. The calculation and analysis of the binding in molecular crystals requires appropriate computational tools. In this paper, we also present details on our real-space parallel implementation of the vdW-DF correlation and on the method used to generate asymptotic atom-based pair potentials based on vdW-DF.