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Two-electron Rabi oscillations in real-time time-dependent density-functional theory.

Bradley F Habenicht1, Noriyuki P Tani1, Makenzie R Provorse1

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We found that real-time time-dependent density-functional theory (RT-TDDFT) predicts two-electron Rabi oscillations, unlike single-electron oscillations seen in TDCI. This two-electron behavior emerges above an electric field intensity threshold.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Molecular Dynamics

Background:

  • Rabi oscillations are fundamental quantum phenomena describing the coherent oscillation of a quantum system between two energy states.
  • Understanding electron dynamics in molecules under external electric fields is crucial for designing advanced optical and electronic devices.

Purpose of the Study:

  • To investigate and compare Rabi oscillations in molecular systems using time-dependent configuration interaction (TDCI) and real-time time-dependent density-functional theory (RT-TDDFT).
  • To elucidate the mechanism behind two-electron Rabi oscillations observed in RT-TDDFT simulations.

Main Methods:

  • Simulations of electron excitation using applied electric fields in molecular systems.
  • Employing time-dependent configuration interaction (TDCI) for single-electron dynamics.
  • Utilizing real-time time-dependent density-functional theory (RT-TDDFT) for multi-electron dynamics.

Main Results:

  • TDCI simulations show expected single-electron Rabi oscillations.
  • RT-TDDFT simulations reveal two-electron Rabi oscillations, dependent on population inversion and dipole moment behavior.
  • Two-electron Rabi oscillations in RT-TDDFT occur above an electric field intensity threshold and across a broad frequency range.
  • The frequency for RT-TDDFT Rabi oscillations is the average of single-electron transition frequencies from S0 and S2 states.

Conclusions:

  • RT-TDDFT captures complex two-electron Rabi oscillation dynamics not present in single-electron models.
  • The mean-field nature of RT-TDDFT or multi-photon interactions may explain the observed two-electron Rabi oscillations.
  • These findings highlight the importance of electron correlation in describing molecular responses to intense electric fields.