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dc.contributor.advisor Scuseria, Gustavo E.
dc.creatorBoese, Adrian Daniel
dc.date.accessioned 2009-06-04T06:53:01Z
dc.date.available 2009-06-04T06:53:01Z
dc.date.issued 1998
dc.identifier.urihttps://hdl.handle.net/1911/17232
dc.description.abstract Various density functional methods have been tested for the van der Waals interactions of the rare gas dimers He$\rm\sb2,\ Ne\sb2$ and Ar$\sb2$ as model compounds. Detailed analysis proved that all tested and commonly used functionals are not suitable for an appropriate description of the interactions, even if Hartree-Fock exchange is used in combination with a correlation functional. However, within the framework of long-range density functional theory, van der Waals coefficients are correctly reproduced by a density-density interaction term. Adding these interactions separately to the tested functionals, surprisingly good results are obtained by using exact exchange.
dc.format.extent 145 p.
dc.format.mimetype application/pdf
dc.language.iso eng
dc.subjectPhysical chemistry
dc.title Van der Waals interactions in density functional theory
dc.type.genre Thesis
dc.type.material Text
thesis.degree.department Chemistry
thesis.degree.discipline Natural Sciences
thesis.degree.grantor Rice University
thesis.degree.level Masters
thesis.degree.name Master of Science
dc.identifier.citation Boese, Adrian Daniel. "Van der Waals interactions in density functional theory." (1998) Master’s Thesis, Rice University. https://hdl.handle.net/1911/17232.


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