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We developed a new computational method to calculate how molecules respond to light when excited. This allows for accurate predictions of C6 dispersion coefficients, crucial for understanding molecular interactions.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Spectroscopy

Background:

  • Accurate calculation of molecular properties is essential for understanding chemical and physical phenomena.
  • Excited state properties, such as polarizability, are challenging to compute accurately.
  • Dispersion coefficients (C6) are vital for describing van der Waals interactions.

Purpose of the Study:

  • To derive and implement a method for calculating complex, frequency-dependent polarizabilities for excited states.
  • To evaluate C6 dispersion coefficients for excited states using the developed polarizability method.
  • To provide a robust computational tool for excited-state property calculations.

Main Methods:

  • Utilized the algebraic-diagrammatic construction (ADC) for the polarization propagator.
  • Employed the intermediate state representation within the ADC framework.
  • Implemented the methodology up to third order in perturbation theory.
  • Developed the 'adcc' Python toolkit for ADC calculations.

Main Results:

  • Successfully derived and implemented complex, frequency-dependent polarizabilities for excited states.
  • Calculated C6 dispersion coefficients for excited states based on the computed polarizabilities.
  • Demonstrated the approach using model systems and validated against other ab initio methods and experimental data.

Conclusions:

  • The developed ADC-based method provides accurate complex polarizabilities and C6 coefficients for excited states.
  • The 'adcc' toolkit offers a versatile platform for advanced quantum chemical calculations.
  • This work advances the computational study of excited-state molecular properties and intermolecular forces.