| Summary: | This thesis presents a study of applications and techniques for molecular
dynamics simulations. Three studies are presented that are intended to improve our
ability to simulate larger systems more realistically.
A comparison study of two- and three-body potential models for liquid and
amorphous Si0��� is presented. The structural, vibrational, and dynamic properties
of the substance are compared using two- and three-body potential energy models
against experimental results. The three-body interaction does poorly at reproducing
the experimental phonon density of states, but better at reproducing the Si-O-Si
bond angle distribution. The three-body interaction also produces much higher
diffusivities than the two-body interactions.
A study of tabulated functions in molecular dynamics is presented. Results
show that the use of tabulated functions as a method for accelerating the force and
potential energy calculation can be advantageous for interactions above a certain
complexity level. The decrease in precision due to the use of tabulated functions is
negligible when the tables are sufficiently large. Finally, an investigation into the
benefits of multi-threaded programming for molecular dynamics is presented. === Graduation date: 1999
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