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

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Handbook of Computational Chemistry

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.

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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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Authors and Affiliations

  1. CEISAM, UMR CNRS 6230, Université de Nantes, Nantes, France

    Daniel Escudero, Adèle D. Laurent & Denis Jacquemin

  2. Institut universitaire de France, Paris, France

    Denis Jacquemin

Authors
  1. Daniel Escudero
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  2. Adèle D. Laurent
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  3. Denis Jacquemin
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Correspondence to Daniel Escudero , Adèle D. Laurent or Denis Jacquemin .

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Editors and Affiliations

  1. Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, Mississippi, USA

    Jerzy Leszczynski

  2. Faculty of Chemistry, Nicolaus Copernicus University, Toruń, Poland

    Anna Kaczmarek-Kedziera

  3. Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdańsk, Gdańsk, Poland

    Tomasz Puzyn

  4. Institute of Biology, Medicinal Chemistry and Biotechnology, National Hellenic Research Foundation, Athens, Greece

    Manthos G. Papadopoulos

  5. Institute of Biology, Medicinal Chemistry and Biotechnology, National Hellenic Research Foundation, Athens, Greece

    Heribert Reis

  6. US Army Engineer Research and Development Center, Vicksburg, Mississippi, USA

    Manoj K. Shukla

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Escudero, D., Laurent, A., Jacquemin, D. (2017). Time-Dependent Density Functional Theory: A Tool to Explore Excited States. In: Leszczynski, J., Kaczmarek-Kedziera, A., Puzyn, T., G. Papadopoulos, M., Reis, H., K. Shukla, M. (eds) Handbook of Computational Chemistry. Springer, Cham. https://doi.org/10.1007/978-3-319-27282-5_43

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