Excited State Dynamics of Trans-Cis Photoisomerization in Photoactive Yellow Protein Chromophores
Ko, Chaehyuk
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https://hdl.handle.net/2142/84294
Description
Title
Excited State Dynamics of Trans-Cis Photoisomerization in Photoactive Yellow Protein Chromophores
Author(s)
Ko, Chaehyuk
Issue Date
2008
Doctoral Committee Chair(s)
Martinez, Todd J.
Department of Study
Chemistry
Discipline
Chemistry
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Chemistry, Physical
Language
eng
Abstract
As an efficient and accurate quantum chemical method for photobiological and condensed phase applications, pseudospectral time-dependent density functional theory (PS-TDDFT) is presented, which alleviates the O(N4) scaling problem in two-electron integral calculations. For the test cases in this work, PS-TDDFT is up to 10 times faster than the conventional TDDFT with hybrid functionals without sacrificing chemical accuracy.
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