van der Waals density functional calculations of binding in molecular crystals

Abstract

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.

5 pages, 4 figures

References in corpus (8)

• A Higher-Accuracy van der Waals Density Functional
• Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes
• Van der Waals density functional: an appropriate exchange functional
• Potassium intercalation in graphite: A van der Waals density-functional study
• Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)
• Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results
• Structure and binding in crystals of cage-like molecules: hexamine and platonic hydrocarbons
• Role of van der Waals bonding in layered oxide: Bulk vanadium pentoxide

Cited by in corpus (19)

• van der Waals forces in density functional theory: The vdW-DF method
• An exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
• Next-generation non-local van der Waals density functional
• van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
• An analysis of van der Waals density functional components: Binding and corrugation of benzene and C60 on boron nitride and graphene
• Structural and excited-state properties of oligoacene crystals from first principles
• Interpretation of van der Waals density functionals
• Evaluation of New Density Functional with Account of van der Waals Forces by Use of Experimental H2 Physisorption Data on Cu(111)
• Screening nature of the van der Waals density functional method: A review and analysis of the many-body physics foundation
• Benchmarking van der Waals Density Functionals with Experimental Data: Potential Energy Curves for H2 Molecules on Cu(111), (100), and (110) Surfaces
• Finite-temperature properties of non-magnetic transition metals: Comparison of the performance of constraint-based semi and nonlocal functionals
• libvdwxc: A library for exchange-correlation functionals in the vdW-DF family
• Graphene Nanogap for Gate Tunable Quantum Coherent Single Molecule Electronics
• van der Waals density functional with corrected $C_6$ coefficients
• Signatures of van der Waals binding: a coupling-constant scaling analysis
• Response of the Shockley surface state to an external electrical field: A density-functional theory study of Cu(111)
• Energy scaling law for nanostructured materials
• A Harris-type van der Waals density functional scheme
• Beating oscillations of magneto-optical spectra in simple hexagonal graphite