Chemical accuracy for the van der Waals density functional

J Phys Condens Matter. 2010 Jan 20;22(2):022201. doi: 10.1088/0953-8984/22/2/022201. Epub 2009 Dec 10.


The non-local van der Waals density functional (vdW-DF) of Dion et al (2004 Phys. Rev. Lett. 92 246401) is a very promising scheme for the efficient treatment of dispersion bonded systems. We show here that the accuracy of vdW-DF can be dramatically improved both for dispersion and hydrogen bonded complexes through the judicious selection of its underlying exchange functional. New and published exchange functionals are identified that deliver much better than chemical accuracy from vdW-DF for the S22 benchmark set of weakly interacting dimers and for water clusters. Improved performance for the adsorption of water on salt is also obtained.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Models, Chemical
  • Quantum Theory*
  • Thermodynamics