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Excitations in time-dependent density-functional theory.

H Appel1, E K U Gross, K Burke

  • 1Department of Physics, Rutgers University, Frelinghuysen Road, Piscataway, New Jersey 08854, USA.

Physical Review Letters
|February 7, 2003
PubMed
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This study develops an approximate solution for time-dependent density-functional theory, improving transition frequency and oscillator strength predictions for finite systems. It also offers insights into the accuracy of Kohn-Sham results and estimates for the exchange-correlation kernel.

Area of Science:

  • * Computational Physics
  • * Quantum Chemistry
  • * Theoretical Chemistry

Background:

  • * Density-functional theory (DFT) is a powerful quantum mechanical modeling method.
  • * Time-dependent DFT (TDDFT) is used to study excited states and response properties.
  • * Approximations in TDDFT can affect the accuracy of calculated transition frequencies and oscillator strengths.

Purpose of the Study:

  • * To develop an approximate solution for the TDDFT response equations for finite systems.
  • * To provide corrections to the single-pole approximation in TDDFT.
  • * To explain the accuracy and limitations of Kohn-Sham transition frequencies and oscillator strengths.

Main Methods:

  • * Development of an approximate solution to the time-dependent density-functional theory response equations.

Related Experiment Videos

  • * Derivation of corrections to the single-pole approximation.
  • * Application to finite systems.

    • Main Results:

    • * The developed approximation yields corrections to the single-pole approximation.
    • * Explanations are provided for the accuracy of Kohn-Sham transition frequencies and oscillator strengths.
    • * Simple expressions for Görling-Levy perturbation theory results are obtained.
    • * A method for estimating expectation values of the unknown exchange-correlation kernel is presented.

    Conclusions:

    • * The new approximation enhances the reliability of TDDFT calculations for finite systems.
    • * The findings offer a deeper understanding of the behavior of approximate TDDFT.
    • * This work provides tools for more accurate predictions of molecular properties.