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Researchers developed a new method to calculate excited-state densities in real space using dressed Time-Dependent Density Functional Theory (TDDFT). This approach accurately captures double-excitation character, improving density calculations for various approximations.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Excited-state energies are accessible via variational principles in time-dependent density functional theory (TDDFT).
  • The quality of excited-state densities in real space, particularly with different exchange-correlation functionals and nonadiabatic approximations, remains under-explored.
  • Existing methods struggle with densities of double-excitation character.

Purpose of the Study:

  • To derive a real-space expression for excited-state densities that incorporates nonadiabatic kernels.
  • To enable the calculation of densities for states with double-excitation character.
  • To assess the performance of different approximations for excited-state densities.

Main Methods:

  • Derivation of a real-space expression for excited-state density, including nonadiabatic kernels.
  • Application of the dressed TDDFT approach.
  • Comparison of Local Density Approximation (LDA) and Exact-Exchange (EXX) approximations on 1D model systems.
  • Analysis of local and charge-transfer excitations.

Main Results:

  • A novel real-space expression for excited-state densities was derived.
  • The method successfully yields densities for states with double-excitation character.
  • The dressed TDDFT approach demonstrated good performance for double excitation densities in 1D models.
  • Comparison highlighted the behavior of LDA and EXX approximations.

Conclusions:

  • The developed real-space expression and dressed TDDFT approach provide accurate excited-state densities, especially for double excitations.
  • This work offers a significant advancement in calculating excited-state densities within TDDFT.
  • The findings provide insights into the performance of fundamental functional approximations for excited states.