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Cubic response functions in time-dependent density functional theory.

Branislav Jansik1, Paweł Sałek, Dan Jonsson

  • 1Laboratory of Theoretical Chemistry, The Royal Institute of Technology, SE-10044 Stockholm, Sweden.

The Journal of Chemical Physics
|March 3, 2005
PubMed
Summary
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We developed density-functional theory for cubic response, enabling flexible functional choices for accurate nonlinear optical property predictions. This method significantly improves agreement with experimental data for various systems.

Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Density-functional theory (DFT) is a powerful tool for electronic structure calculations.
  • Time-dependent DFT (TDDFT) extends DFT to describe excited states and response properties.
  • Accurate prediction of nonlinear optical (NLO) properties is crucial for materials science applications.

Purpose of the Study:

  • To develop and implement a DFT framework for calculating time-dependent response functions up to cubic order.
  • To investigate the impact of various exchange-correlation functionals on NLO properties.
  • To assess the accuracy of the developed method against experimental data.

Main Methods:

  • Derivation of working expressions for cubic response using an exponential parametrization of the density operator and the Ehrenfest principle or quasienergy ansatz.

Related Experiment Videos

  • Generalization of TDDFT to allow arbitrary functionals for unperturbed and perturbed densities.
  • Application of the method to centrosymmetric systems like molecular nitrogen, benzene, and C(60) fullerene.

    • Main Results:

    • The developed theory allows for the use of general density functionals beyond the local density approximation (LDA).
    • Calculations of second dynamic hyperpolarizability show very good agreement with experimental data for the studied systems, even without considering vibrational, solvent, or local field effects.
    • Treating the density response beyond LDA significantly impacts the results.

    Conclusions:

    • The choice of functionals, particularly for higher-order kernels, is crucial for accurate NLO property predictions.
    • The developed DFT approach provides a reliable method for calculating NLO properties.
    • This work highlights the importance of advanced functionals in TDDFT for describing complex electronic phenomena.