We have expanded the capabilities of the ab initio tight-binding molecular dynamics package FIREBALL to include calculations of optical properties. Basic zero order approximation is based on transitions between Kohn-Sham states. Corrections for electron-electron interactions are based on time dependant density functional theory (TDDFT). Consistent with the FIREBALL approach, we use precalculated integrals and approximations to make the program faster.
| Identifer | oai:union.ndltd.org:BGMYU2/oai:scholarsarchive.byu.edu:etd-2591 |
| Date | 20 August 2008 |
| Creators | Okhrimenko, Ivan Grigoryevich |
| Publisher | BYU ScholarsArchive |
| Source Sets | Brigham Young University |
| Detected Language | English |
| Type | text |
| Format | application/pdf |
| Source | Theses and Dissertations |
| Rights | http://lib.byu.edu/about/copyright/ |
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