Abstract

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.

Degree

PhD

College and Department

Physical and Mathematical Sciences; Physics and Astronomy

Rights

http://lib.byu.edu/about/copyright/

Date Submitted

2008-08-20

Document Type

Dissertation

Handle

http://hdl.lib.byu.edu/1877/etd2620

Keywords

FIREBALL, ab initio, Kohn, Sham, Hohenberg, density functional, DFT, TDDFT, local orbital, optical, calculation, spectrum, spectra, absorption, transition energy

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