Published January 20, 2010
| Version v1
Journal article
Chemical accuracy for the van der Waals density functional
- 1. London Centre for Nanotechnology and Department of Chemistry, University College London, London WC1E 6BT (United Kingdom)
- 2. London Centre for Nanotechnology and Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)
Description
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. (fast track communication)
Availability note (English)
Available from http://dx.doi.org/10.1088/0953-8984/22/2/022201Additional details
Identifiers
- DOI
- 10.1088/0953-8984/22/2/022201;
- PII
- S0953-8984(10)38432-3;
Publishing Information
- Journal Title
- Journal of Physics. Condensed Matter
- Journal Volume
- 22
- Journal Issue
- 2
- Journal Page Range
- [5 p.]
- ISSN
- 0953-8984
- CODEN
- JCOMEL
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 41106327
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Descriptors DEI
- ACCURACY; ADSORPTION; BENCHMARKS; DENSITY FUNCTIONAL METHOD; DIMERS; DISPERSIONS; HYDROGEN; PERFORMANCE; VAN DER WAALS FORCES; WATER; WEAK INTERACTIONS
- Descriptors DEC
- BASIC INTERACTIONS; CALCULATION METHODS; ELEMENTS; HYDROGEN COMPOUNDS; INTERACTIONS; NONMETALS; OXYGEN COMPOUNDS; SORPTION; VARIATIONAL METHODS