Date of Award
Spring 1998
Project Type
Dissertation
Program or Major
Chemistry
Degree Name
Doctor of Philosophy
First Advisor
Howard R Mayne
Abstract
This dissertation documents the development and application of the space-fixed modified genetic algorithm, SFMGA. The SFMGA is shown to be both portable and fast for the structural optimization of Lennard-Jones, silicon, water, benzene, naphthalene, and anthracene microclusters.
We introduce the SFMGA and apply it to LJ atomic clusters. CPU times needed to obtain the global minimum are compared with similar methods. We then investigate a complicated potential representing silicon atoms. The results show that SFMGA is applicable to non-pairwise additive potentials.
We demonstrate the use of SFMGA for clusters where the monomers are molecules. Water clusters are optimized and the relative performance of the genetic operators, for both LJ and H$\sb2$O clusters, is explored. Finally, we investigate benzene, naphthalene, and anthracene clusters. In these clusters the size and potential surface complexity can be varied independently.
Recommended Citation
Niesse, John Arthur, "The structural optimization of atomic and molecular microclusters using a genetic algorithm in real-valued space-fixed coordinates" (1998). Doctoral Dissertations. 2030.
https://scholars.unh.edu/dissertation/2030