title: Photoexcitation of Light-Harvesting C-P-C60 Triads: A FLMO-TD-DFT Study.
abstract: The recently proposed linear-scaling time-dependent density functional theory (TD-DFT) [ J. Chem.
  
  
  BACKGROUND
  Comput. 2011 , 7 , 3643 ] is employed to capture more than 300 low-lying excited states for three light-harvesting C-P-C60 triads composed of β-carotenoid polyene (C), diaryl-based porphyrin (P), and pyrrole-fullerene (C60). The simulated optical absorption spectra are grossly in good agreement with experimental observations. To gain insights on the structure-property relations, both top-down and bottom-up analyses of the excited states are made in terms of the underlying fragment localized molecular orbitals (FLMO). A maximum occupation method is further proposed for finding excited-state solutions of self-consistent-field equations and is applied to long-range charge-transfer states that cannot be described by TD-DFT with pure density functionals.
authors.affiliation: Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University , Beijing 100871, People's Republic of China.
authors.forename: Junzi
authors.initials: J
authors.lastname: Liu
authors.affiliation: Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University , Beijing 100871, People's Republic of China.
authors.forename: Yong
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University , Beijing 100871, People's Republic of China.
authors.forename: Wenjian
authors.initials: W
authors.lastname: Liu