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You searched for +publisher:"Dalhousie University" +contributor:("Russell J. Boyd, Donald F. Weaver, Josef W. Zwanziger"). One record found.

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Dalhousie University

1. Kannemann, Felix Oliver. Development And Benchmarking Of A Semilocal Density-Functional Approximation Including Dispersion.

Degree: PhD, Department of Chemistry, 2013, Dalhousie University

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. Advisors/Committee Members: Ajit J. Thakkar (external-examiner), Mark Stradiotto (graduate-coordinator), Russell J. Boyd, Donald F. Weaver, Josef W. Zwanziger (thesis-reader), Axel D. Becke (thesis-supervisor), Not Applicable (ethics-approval), Yes (manuscripts), Yes (copyright-release).

Subjects/Keywords: Density-functional theory; dispersion; noncovalent interactions; quantum chemistry; computational chemistry; electronic structure theory

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Kannemann, F. O. (2013). Development And Benchmarking Of A Semilocal Density-Functional Approximation Including Dispersion. (Doctoral Dissertation). Dalhousie University. Retrieved from http://hdl.handle.net/10222/21434

Chicago Manual of Style (16th Edition):

Kannemann, Felix Oliver. “Development And Benchmarking Of A Semilocal Density-Functional Approximation Including Dispersion.” 2013. Doctoral Dissertation, Dalhousie University. Accessed September 22, 2019. http://hdl.handle.net/10222/21434.

MLA Handbook (7th Edition):

Kannemann, Felix Oliver. “Development And Benchmarking Of A Semilocal Density-Functional Approximation Including Dispersion.” 2013. Web. 22 Sep 2019.

Vancouver:

Kannemann FO. Development And Benchmarking Of A Semilocal Density-Functional Approximation Including Dispersion. [Internet] [Doctoral dissertation]. Dalhousie University; 2013. [cited 2019 Sep 22]. Available from: http://hdl.handle.net/10222/21434.

Council of Science Editors:

Kannemann FO. Development And Benchmarking Of A Semilocal Density-Functional Approximation Including Dispersion. [Doctoral Dissertation]. Dalhousie University; 2013. Available from: http://hdl.handle.net/10222/21434

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