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Time-dependent auxiliary density perturbation theory.

Javier Carmona-Espíndola1, Roberto Flores-Moreno, Andreas M Köster

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Summary
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A new time-dependent auxiliary density perturbation theory offers a computationally efficient method for calculating dynamical polarizabilities. This approach provides reliable results, especially at low frequencies, for various molecular systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Physics

Background:

  • Auxiliary density perturbation theory (ADPT) provides a static perturbation approach.
  • Existing methods for time-dependent perturbations can be computationally intensive.

Purpose of the Study:

  • To extend auxiliary density perturbation theory to time-dependent perturbations.
  • To develop a noniterative method for calculating dynamical polarizabilities.
  • To assess the computational performance and accuracy of the new methodology.

Main Methods:

  • Extension of auxiliary density functional theory to time-dependent perturbations.
  • Formulation of a noniterative alternative to coupled perturbed Kohn-Sham methods.
  • Validation using local and gradient-corrected dynamical polarizability calculations.

Main Results:

  • The developed time-dependent auxiliary density perturbation theory (TD-ADPT) is presented.
  • TD-ADPT shows computational performance comparable to the static approach.
  • Calculations of dynamical polarizabilities for C(60), C(180), and C(240) demonstrate the method's potential.

Conclusions:

  • The new methodology provides reliable dynamical polarizabilities, particularly at low frequencies.
  • TD-ADPT offers an efficient computational alternative for studying time-dependent properties.
  • The approach is suitable for calculating dynamic polarizabilities of various molecular systems.