Implementation of Optical Spectra Calculations in FIREBALL: A Local-Orbital Density Functional Theory Approach

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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Bibliographic Details
Main Author: Okhrimenko, Ivan Grigoryevich
Format: Others
Published: BYU ScholarsArchive 2008
Subjects:
FIREBALL
ab initio
Kohn
Sham
Hohenberg
density functional
DFT
TDDFT
local orbital
optical
calculation
spectrum
spectra
absorption
transition energy
Astrophysics and Astronomy
Physics
Online Access:https://scholarsarchive.byu.edu/etd/1592
https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=2591&context=etd

Internet

https://scholarsarchive.byu.edu/etd/1592
https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=2591&context=etd

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