Van der Waals density functional calculations of binding in molecular crystals
Journal article, 2011

A recent paper [J. Chem. Phys. 132 (2010) 134705] illustrated the potential of the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92 (2004) 246401] 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) have been proposed, and there is also a new version called vdW-DF2 [Phys. Rev. B 82 (2010) 081101(R)], 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 require 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.

enthalpies

model

Density functional theory

energy

sublimation

C60

accurate

Molecular crystals

surface

x-ray

generalized gradient approximation

vdW-DF

Graphite

Cage molecules

Author

Kristian Berland

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

O. Borck

Norwegian University of Science and Technology (NTNU)

Per Hyldgaard

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Computer Physics Communications

0010-4655 (ISSN)

Vol. 182 9 1800-1804

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Life Science Engineering (2010-2018)

Materials Science

Roots

Basic sciences

Subject Categories

Other Physics Topics

Theoretical Chemistry

Condensed Matter Physics

DOI

10.1016/j.cpc.2010.12.025

More information

Latest update

4/20/2018