Excited State Dynamics of Trans-Cis Photoisomerization in Photoactive Yellow Protein Chromophores

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.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Chemistry

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2015

Author dc:creator

• Ko, Chaehyuk

Contributors dc:contributor

• Martinez, Todd J.

• Chemistry, Physical

Language dc:language

eng

Identifier

(MiAaPQ)AAI3314823

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/84294