Density-functional theory has become an indispensible tool for studying matter on
the atomic level, being routinely applied across diverse disciplines from solid-state
physics to chemistry and molecular biology. Its failure to account for dispersion
interactions has spurred intensive research over the past decade. In this thesis, a
semilocal density-functional approximation including dispersion is developed by
combining standard functionals for exchange and correlation with the nonempirical
“exchange-hole dipole moment“ (XDM) dispersion model of Becke and Johnson.
With a minimum of empiricism, the method accurately describes all types of
noncovalent interactions, from the extremely weak dispersion forces in rare-gas
systems to the hydrogen bonding and stacking interactions responsible for the
structure and function of biological macromolecules such as DNA and proteins.
The method is compatible with a wide variety of standard Gaussian basis sets,
and is easily applied to any system that can be modeled with density-functional
theory.
| Identifer | oai:union.ndltd.org:LACETR/oai:collectionscanada.gc.ca:NSHD.ca#10222/21434 |
| Date | 22 February 2013 |
| Creators | Kannemann, Felix Oliver |
| Source Sets | Library and Archives Canada ETDs Repository / Centre d'archives des thèses électroniques de Bibliothèque et Archives Canada |
| Language | English |
| Detected Language | English |
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