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.
College and Department
Physical and Mathematical Sciences; Physics and Astronomy
BYU ScholarsArchive Citation
Okhrimenko, Ivan Grigoryevich, "Implementation of Optical Spectra Calculations in FIREBALL: A Local-Orbital Density Functional Theory Approach" (2008). All Theses and Dissertations. 1592.
FIREBALL, ab initio, Kohn, Sham, Hohenberg, density functional, DFT, TDDFT, local orbital, optical, calculation, spectrum, spectra, absorption, transition energy