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Nonadiabatic exchange-correlation kernel for strongly correlated materials.

Volodymyr Turkowski1, Talat S Rahman1,2

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We developed a new method for calculating nonadiabatic exchange-correlation kernels in time-dependent density functional theory (TDDFT). This approach accurately describes strongly correlated systems and their excitation spectra.

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Area of Science:

  • Condensed Matter Physics
  • Quantum Chemistry
  • Computational Materials Science

Background:

  • Strongly correlated systems exhibit complex electronic behaviors.
  • Accurate theoretical descriptions require advanced computational methods.
  • Time-dependent density functional theory (TDDFT) is a powerful tool for studying electronic dynamics.

Purpose of the Study:

  • To develop a rigorous method for calculating nonadiabatic exchange-correlation (XC) kernels.
  • To accurately describe equilibrium and nonequilibrium properties of strongly correlated systems.
  • To investigate the impact of dynamical effects on electronic spectra and response.

Main Methods:

  • Formulation of a nonadiabatic XC kernel using charge susceptibility.
  • Integration of dynamical mean field theory (DMFT) with TDDFT.
  • Application to one-orbital and multi-orbital Hubbard models.
  • Analysis of charge-density response to femtosecond laser pulses.

Main Results:

  • The nonadiabatic kernel significantly modifies excitation spectra compared to adiabatic approximations.
  • Dynamical effects, captured by nonadiabaticity, are crucial for understanding system behavior.
  • Demonstrated the method's applicability to complex materials like YTiO3.
  • Proposed an algorithm for extending the approach to nonlinear response.

Conclusions:

  • The developed non-adiabatic TDDFT+DMFT approach provides accurate descriptions of strongly correlated systems.
  • Electron-electron correlations and nonadiabatic features play a significant role in spectral and nonequilibrium properties.
  • The method's efficiency and transparency enable studies of diverse materials, including bulk, films, and nanostructures.