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.(53) Baker, J.; Andzelm, J.; Scheiner, A.; Delley, B. J. Chem. Phys. 1994, 101, 8894. (54) Becke, A. D. J. Chem. Phys. 1988, 88, 2547-2553. (55) Jaguar v6. 1 , Schrodinger, LLC, New York, 2005 (56) Lee, J. In Chemi- and Bioluminescence; anbsp;...
|Title||:||Excited State Dynamics of Trans-cis Photoisomerization in Photoactive Yellow Protein Chromophores|
|Publisher||:||ProQuest - 2008|