Institution: Texas Tech University
Department: Chemistry and Biochemistry / Physics
Advisor: Bill Poirier
Degree: Doctor of Philosophy (Chemical Physics)
Year: ~2014
Summary
The dissertation presents exact quantum dynamical calculations of bound rovibrational spectra for small molecules, using the ScalIT suite of massively parallel codes. The work spans multiple molecular systems (HO2 being the primary focus) and pushes these calculations to their computational limits using high-performance computing.
Core contributions:
- Extension of exact rovibrational calculations to the highest total angular momentum values ever computed for HO2 (J ≤ 130)
- Development and benchmarking of the ScalIT software framework for large-scale quantum chemistry
- Characterization of J-shifting approximations vs. exact methods
- Practical guide to using ScalIT for the broader community
Notes
- Link to ProQuest / TTU repository to be added
- The ScalIT tutorial paper (2014) is essentially the public-facing methods chapter of this work