The general theory of first principles calculations is presented and all equations are derived from basic starting points. In particular, an explanation of density functional theory (DFT) is given, with emphasis on the Hohenberg-Kohn theorem, the Kohn-Sham equations and the local density approximation (LDA). In addition, a description of pseudopotentials, basis sets, self-consistency, and solution methods for the Kohn-Sham equations will also be presented. Using these basics as a foundation, the equations needed to conduct an atomic orbital first principles calculation are then derived. This method incorporates the Harris approximation, LDA, a minimal sp3 atomic orbital basis set, and diagonalization to solve the Kohn-Sham equations. Finally, this technique is implemented and used to conduct calculations on small Si and Al clusters, bulk Si phase diagrams, Si band structures, Si(100) surface reconstruction, Al(111) surface relaxation, Si6 stability on the Si(100)2 x 1 surface, and Al nanowires.
| Identifer | oai:union.ndltd.org:LACETR/oai:collectionscanada.gc.ca:QMM.20290 |
| Date | January 1997 |
| Creators | Taraschi, Gianni. |
| Contributors | Guo, Hong (advisor) |
| Publisher | McGill University |
| Source Sets | Library and Archives Canada ETDs Repository / Centre d'archives des thèses électroniques de Bibliothèque et Archives Canada |
| Language | English |
| Detected Language | English |
| Type | Electronic Thesis or Dissertation |
| Format | application/pdf |
| Coverage | Master of Science (Department of Physics.) |
| Rights | All items in eScholarship@McGill are protected by copyright with all rights reserved unless otherwise indicated. |
| Relation | alephsysno: 001609058, proquestno: MQ44296, Theses scanned by UMI/ProQuest. |
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