Are we van der Waals ready?

J Phys Condens Matter. 2012 Oct 24;24(42):424218. doi: 10.1088/0953-8984/24/42/424218. Epub 2012 Oct 3.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Elasticity
  • Hydrophobic and Hydrophilic Interactions*
  • Inorganic Chemicals / chemistry*
  • Models, Chemical*
  • Quantum Theory*
  • Thermodynamics

Substances

  • Inorganic Chemicals