Implementation of Optical Spectra Calculations in FIREBALL: A Local-Orbital Density Functional Theory Approach
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 depend...
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BYU ScholarsArchive
2008
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Online Access: | https://scholarsarchive.byu.edu/etd/1592 https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=2591&context=etd |