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Title:
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Van der Waals interactions in density functional theory |
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Author:
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Boese, Adrian Daniel |
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Advisor:
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Scuseria, G. E. |
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Degree:
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Master of Science thesis |
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Abstract:
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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. |
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Citation:
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Boese, Adrian Daniel. "Van der Waals interactions in density functional theory." Masters Thesis, Rice University, ETD http://hdl.handle.net/1911/17232. |
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Citable link to this page:
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http://hdl.handle.net/1911/17232 |
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Date:
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1998 |
