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Time-dependent density functional theory: past, present, and future.

Kieron Burke1, Jan Werschnik, E K U Gross

  • 1Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.

The Journal of Chemical Physics
|August 27, 2005
PubMed
Summary
This summary is machine-generated.

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Time-dependent density functional theory (TDDFT) is a popular quantum chemistry tool for excited state energies. This study explores TDDFT

Area of Science:

  • Quantum chemistry
  • Computational physics
  • Theoretical chemistry

Background:

  • Time-dependent density functional theory (TDDFT) is widely used for calculating electronic excited state energies.
  • Its application is primarily focused on predicting excited states in quantum chemistry.
  • The scope of TDDFT extends beyond excited state calculations.

Purpose of the Study:

  • To highlight the broader applicability of TDDFT beyond excited state energies.
  • To discuss the diverse range of properties predicted by TDDFT.
  • To identify challenges in achieving accurate predictions for these properties.

Main Methods:

  • The study reviews existing literature and theoretical frameworks of TDDFT.
  • It analyzes the application of TDDFT to various molecular properties.

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  • Challenges in computational implementation and theoretical approximations are discussed.

    • Main Results:

    • TDDFT can predict a wide array of electronic and molecular properties, not just excitation energies.
    • The accuracy of TDDFT predictions varies depending on the property and system studied.
    • Specific challenges include self-interaction error and the accurate description of charge-transfer excitations.

    Conclusions:

    • TDDFT is a versatile method with potential applications in numerous areas of chemistry and physics.
    • Further development is needed to overcome current limitations and improve prediction accuracy.
    • The broader scope of TDDFT offers significant opportunities for future research.