Benchmarking New van-der-Waals Functionals for Soft Layered Materials

DOI

The accurate description of van-der-Waals forces within density functional theory is currently one of the most active areas of research in computational physics and chemistry. In the case of soft layered materials such as graphite or boron nitride, the local density and generalised-gradient approximations fail to provide a satisfactory description of interlayer binding. We have explored the performance of the recently developed opt-vdW functionals on these layered compounds and find a very promising agreement with higher-level theory and available (yet surprisingly sparse) experimental data. We request time on TOSCA to perform high-resolution spectroscopic measurements on highly oriented graphite. Comparison with our first-principles calculations will provide a stringent benchmark to assess the suitability of these new vdW functionals in the description of soft layered materials.

Identifier
DOI https://doi.org/10.5286/ISIS.E.24089601
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/24089601
Provenance
Creator Professor Felix Fernandez-Alonso; Ms Gabriella Graziano; Dr Angelos Michaelides
Publisher ISIS Neutron and Muon Source
Publication Year 2016
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Photon- and Neutron Geosciences
Temporal Coverage Begin 2013-02-21T09:06:50Z
Temporal Coverage End 2013-02-26T09:24:01Z