Time-Dependent Density Functional Theory: A Tool to Explore Excited States

  • Daniel Escudero
  • Adèle D. Laurent
  • Denis Jacquemin
Living reference work entry

Abstract

The accurate description of electronically excited states remains a challenge for theoretical chemistry. Among the vast body of quantum mechanical methods available to perform this task, time-dependent density functional theory (TD-DFT) currently remains the most widely applied method, a success that one can explain not only by its very interesting accuracy/effort ratio but also by the ease to perform TD-DFT calculations for a large number of compounds and properties (absorption and emission spectra, band shapes, dipole moments, electron and proton transfers, etc.) in various environments. In the present chapter, we present TD-DFT as a tool for modeling such excited-state properties, with a focus on several practical aspects (choosing an exchange-correlation functional and an atomic basis set, analyzing the nature of the electronic transitions, comparing results with experiments, including environmental effects, etc.) that are useful to get a quick start. In that framework we rely on a series of examples of increasing complexity considering both organic and inorganic compounds as well as biomolecules.

Keywords

Polarizable Continuum Model Vibronic Coupling Charge Transfer Excited State Excited State Geometry Quantum Mechanic Region 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgements

The authors are indebted to many colleagues and collaborators for exciting discussions and joint works in the field. D.E. and D.J. acknowledges the European Research Council (ERC) for financial support in the framework of a Starting Grant (Marches – 278845).

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Copyright information

© Springer Science+Business Media Dordrecht 2015

Authors and Affiliations

  • Daniel Escudero
    • 1
  • Adèle D. Laurent
    • 1
  • Denis Jacquemin
    • 2
  1. 1.CEISAM, UMR CNRS 6230Université de NantesNantesFrance
  2. 2.Institut universitaire de FranceParisFrance

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