Physical Sciences and Mathematics Commons^™

Implementation Of Optical Spectra Calculations In Fireball: A Local-Orbital Density Functional Theory Approach, Ivan Grigoryevich Okhrimenko

Theses and Dissertations

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.