Expansion of the NRL Tight-Binding Method to Include f-orbitals and Application in Thorium and Actinium
Date
2012
Authors
Durgavich, Joel
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Abstract
The current NRL Tight-Binding suite of programs was designed to only include s, p, and d orbitals in the basis. Because of this limitation, materials which have significant f orbital interactions could not be modeled in the current program. My dissertation expanded the NRL Tight Binding program to account for f orbital interactions and then used the modified program to investigate Thorium and Actinium, materials whose properties are influenced
Description
Keywords
Physics, Computer science, Actinium, F-Orbitals, Physics, Slater-Koster, Thorium, Tight-Binding