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Electronically excited states and photodynamics: a continuing challenge

Abstract

The purpose of this contribution is the description of the progress in theoretical investigations on electronically excited states in connection with photodynamical simulations made within the last years and to provide an outlook on the scope of future applications and challenges. An overview over excited-state phenomenology is given and the applicability of different computational methods is discussed. Both electronic structure- and dynamics methods are considered. The examples presented comprise the explanation of the photostability of individual DNA nucleobases, the photodynamics of DNA including excitonic and charge-transfer processes, the primary processes of vision and the broad field of photovoltaics, photodevices, and molecular machines.

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Acknowledgments

This work has been supported by the Austrian Science Fund within the framework of the Special Research Program and F41 Vienna Computational Materials Laboratory (ViCoM). FP is a recipient of a DOC fellowship of the Austrian Academy of Sciences. The calculations were performed in part at the Vienna Scientific Cluster (project nos. 70019 and 70151) of the Vienna University Computer Centre. This work was also performed as part of research supported by the National Science Foundation Partnership in International Research and Education (PIRE) Grant No. OISE-0730114; support was also provided by the Robert A. Welch Foundation under Grant No. D-0005.

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Correspondence to Mario Barbatti or Hans Lischka.

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Published as part of the special collection of articles celebrating the 50th anniversary of Theoretical Chemistry Accounts/Theoretica Chimica Acta.

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Plasser, F., Barbatti, M., Aquino, A.J.A. et al. Electronically excited states and photodynamics: a continuing challenge. Theor Chem Acc 131, 1073 (2012). https://doi.org/10.1007/s00214-011-1073-y

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  • DOI: https://doi.org/10.1007/s00214-011-1073-y

Keywords

  • Electronic structure
  • Excited states
  • Photodynamics
  • Nonadiabatic phenomena