dc.contributor.advisor Scuseria, Gustavo E. Boese, Adrian Daniel 2009-06-04T06:53:01Z 2009-06-04T06:53:01Z 1998 https://hdl.handle.net/1911/17232 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. 145 p. application/pdf eng Physical chemistry Van der Waals interactions in density functional theory Thesis Text Chemistry Natural Sciences Rice University Masters Master of Science 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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