Degree Type

Dissertation

Date of Award

2017

Degree Name

Doctor of Philosophy

Department

Chemistry

Major

Physical Chemistry

First Advisor

Mark S. Gordon

Abstract

In the first chapter of this thesis, a background of fundamental quantum chemistry concepts is provided. Chapter two contains an analysis of the performance and energy efficiency of various modern computer processor architectures while performing computational chemistry

calculations. In chapter three, the processor architectural study is expanded to include parallel computational chemistry algorithms executed across multiple-node computer clusters. Chapter four describes a novel computational implementation of the fundamental Hartree-Fock method which significantly reduces computer memory requirements. In chapter five, a case study of quantum chemistry two-electron integral code interoperability is described. The final chapters of this work discuss applications of quantum chemistry. In chapter six, an investigation of the esterification of acetic acid on acid-functionalized silica is presented. In chapter seven, the application of ab initio molecular dynamics to study the photoisomerization and photocyclization of stilbene is discussed. Final concluding remarks are noted in chapter eight.

Copyright Owner

Kristopher William Keipert

Language

en

File Format

application/pdf

File Size

213 pages

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