Chemical accuracy for the van der Waals density functional

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 c...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2010-01, Vol.22 (2), p.022201-022201 (5)
Main Authors: Klimeš, Jiří, Bowler, David R, Michaelides, Angelos
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron states
Exact sciences and technology
Methods of electronic structure calculations
Models, Chemical
Physics
Quantum Theory
Thermodynamics
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Summary: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.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/22/2/022201