dc.contributor.author | Kannemann, Felix Oliver | |
dc.date.accessioned | 2013-03-27T19:22:44Z | |
dc.date.available | 2013-03-27T19:22:44Z | |
dc.date.issued | 2013-03-27 | |
dc.identifier.uri | http://hdl.handle.net/10222/21434 | |
dc.description.abstract | 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. | en_US |
dc.language.iso | en | en_US |
dc.subject | Density-functional theory, dispersion, noncovalent interactions, quantum chemistry, computational chemistry, electronic structure theory | en_US |
dc.title | Development And Benchmarking Of A Semilocal Density-Functional Approximation Including Dispersion | en_US |
dc.date.defence | 2013-02-22 | |
dc.contributor.department | Department of Chemistry | en_US |
dc.contributor.degree | Doctor of Philosophy | en_US |
dc.contributor.external-examiner | Ajit J. Thakkar | en_US |
dc.contributor.graduate-coordinator | Mark Stradiotto | en_US |
dc.contributor.thesis-reader | Russell J. Boyd, Donald F. Weaver, Josef W. Zwanziger | en_US |
dc.contributor.thesis-supervisor | Axel D. Becke | en_US |
dc.contributor.ethics-approval | Not Applicable | en_US |
dc.contributor.manuscripts | Yes | en_US |
dc.contributor.copyright-release | Yes | en_US |