Implementation of optical spectra calculations in FIREBALL: A local-orbital density functional theory approach.

摘要

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 dependent density functional theory (TDDFT). Consistent with the FIREBALL approach, we use pre-calculated integrals and approximations to make the program faster.