Coupled cluster, QUAOs, and coffee: A caffeinated journey into the depths of quantum chemistry
Date
2024-12
Authors
Harville, Taylor
Major Professor
Advisor
Gordon, Mark S.
Windus, Theresa
Evans, James W.
Potoyan, Davit
Petrich, Jacob W.
Committee Member
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Abstract
The work described in this dissertation focuses on utilizing and developing quantum mechanical methods to model unique molecular systems. The first chapter provides an introduction into the field of quantum chemistry followed by a short overview of quantum chemistry methodology pertinent to the research described in the succeeding sections. The second. The second chapter focuses on the derivation, implementation, and benchmarking of a massively parallel analytic gradient for the coupled cluster with singles and doubles method utilizing the resolution of the identity approximation. The third and fourth chapters cover the utilization of a wave function intrinsic quasi-atomic bonding analysis to study unique molecular systems such as large polycyclic aromatic hydrocarbons (Chapter Three) and intramolecular hydrogen bonding (Chapter Four). Chapter five discusses the benchmarking of common electronic structure calculations on novel computer architectures. Chapter six offers general conclusions.
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Type
dissertation