MS (Master of Science)
Computer and Information Science
Date of Award
Committee Chair or Co-Chairs
Frank B. Hagelberg, Martin L. Barrett
Phillip E. Pfeiffer IV
This work presents heuristics for searching large sets of molecular structures for low-energy, stable systems. The goal is to find the globally optimal structures in less time or by consuming less computational resources. The strategies intermittently evaluate and rank structures during molecular dynamics optimizations, culling possible weaker solutions from evaluations earlier, leaving better solutions to receive more simulation time. Although some imprecision was introduced from not allowing all structures to fully optimize before ranking, the strategies identify metrics that can be used to make these searches more efficient when computational resources are limited.
Thesis - Open Access
McMeen, John Norman Jr, "Ranking Methods for Global Optimization of Molecular Structures" (2014). Electronic Theses and Dissertations. Paper 2447. https://dc.etsu.edu/etd/2447
Copyright by the authors.