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Excitation configuration analysis for divide-and-conquer excited-state calculation method using dynamical

Ryusei Nishimura1, Takeshi Yoshikawa2,3, Ken Sakata2

  • 1Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku, Tokyo 169-8555, Japan.

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This study introduces a new analysis for excited-state calculations in large systems. It accurately determines excitation and de-excitation coefficients, enhancing computational chemistry methods.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • A previous divide-and-conquer (DC) method calculated excited states using dynamical polarizability.
  • This method determined excitation energies and oscillator strengths from polarizability poles.

Purpose of the Study:

  • To develop a novel analysis for excited-state calculations.
  • To obtain detailed configuration information, including excitation and de-excitation coefficients.
  • To extend the capabilities of the existing DC-based non-local excited-state method.

Main Methods:

  • A novel analysis was applied to a previously developed DC-based non-local excited-state calculation method.
  • The method utilizes information from dynamical polarizability.
  • Numerical applications were performed on molecules like ethylene, hydrogen, ammonia, and pyridazine.

Main Results:

  • The proposed analysis accurately reproduced excitation and de-excitation coefficients.
  • The method successfully obtained detailed configuration information for excited states.
  • Validation was confirmed through numerical applications on small molecules.

Conclusions:

  • The novel analysis provides valuable configuration information for excited states.
  • The enhanced method accurately calculates excitation and de-excitation coefficients.
  • This approach enables the treatment of both local and non-local excited states in large systems.