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Dissertation
QUANTUM SIMULATION METHODS FOR THE STUDY OF NUCLEAR QUANTUM EFFECTS OF HYDROGEN
Washington State University
Doctor of Philosophy (PhD), Washington State University
01/2022
DOI:
https://doi.org/10.7273/000004605
Handle:
https://hdl.handle.net/2376/118641
Abstract
The work of this dissertation focuses on developing accurate quantum simulation methods for modeling the nuclear quantum effects of hydrogen at extreme and exotic conditions. This was accomplished for dense atomic hydrogen and also cryogenic H$_2$ interacting with a Ru surface. Simplifying the full quantum problem of dense hydrogen while retaining quantitative accuracy was performed by developing a dense hydrogen pair potential applied to each atomic nuclei. For the exotic condition of cryogenic H$_2$, a catalytic conversion model was developed to simulate the change in nuclear spin states between orhto and para. The accuracy of both models to DFT simulations were compared. For both dense monatomic and cryogenic H$_2$ adiabatic quantum Monte Carlo was carried out to simulate both the accuracy of the models on candidate systems and their hidden underlying properties resulting largely from nuclear quantum effects.
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Details
- Title
- QUANTUM SIMULATION METHODS FOR THE STUDY OF NUCLEAR QUANTUM EFFECTS OF HYDROGEN
- Creators
- Robbie Scott RobinsonRobbie Scott Robinson
- Contributors
- Jeffrey M McMahon (Advisor)Peter Engles (Committee Member)Mark G Kuzyk (Committee Member)
- Awarding Institution
- Washington State University
- Academic Unit
- Physics and Astronomy, Department of
- Theses and Dissertations
- Doctor of Philosophy (PhD), Washington State University
- Publisher
- Washington State University
- Number of pages
- 147
- Identifiers
- 99900901030001842
- Language
- English
- Resource Type
- Dissertation