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Van der Waals interactions in density functional theory

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Title: Van der Waals interactions in density functional theory
Author: Boese, Adrian Daniel
Advisor: Scuseria, Gustavo E.
Degree: Master of Science thesis
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.
Citation: Boese, Adrian Daniel. (1998) "Van der Waals interactions in density functional theory." Masters Thesis, Rice University. http://hdl.handle.net/1911/17232.
URI: http://hdl.handle.net/1911/17232
Date: 1998

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