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Are we van der Waals ready?

  • T. Björkman*
  • , Andris Guļāns
  • , A. V. Krasheninnikov
  • , R. M. Nieminen
  • *Corresponding author for this work
  • Aalto University
  • University of Helsinki

Research output: Contribution to journalArticlepeer-review

166 Citations (Scopus)

Abstract

We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions with weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are the local-density approximation, semi-empirical force fields, non-local van der Waals density functionals and the random-phase approximation. We investigate the equilibrium geometries, elastic constants and binding energies of a large and diverse set of compounds and arrive at conclusions about the reliability of the different methods. The study also points to some directions of further development for the non-local van der Waals density functionals.

Original languageEnglish
Article number424218
JournalJournal of Physics Condensed Matter
Volume24
Issue number42
DOIs
Publication statusPublished - 24 Oct 2012
Externally publishedYes

OECD Field of Science

  • 1.3 Physical Sciences

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