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/
BYU ScholarsArchive Citation
Okhrimenko, Ivan Grigoryevich, "Implementation of Optical Spectra Calculations in FIREBALL: A Local-Orbital Density Functional Theory Approach" (2008). Theses and Dissertations. 1592.
https://scholarsarchive.byu.edu/etd/1592
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
Language
English