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Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis.

Junjie Yang1, Qi Ou2, Zheng Pei3

  • 1Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, USA.

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|August 15, 2021
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Summary
This summary is machine-generated.

This study introduces a new quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) implementation using dimensionless amplitudes. This approach enhances calculations of electron-photon interactions in optical cavities, revealing the influence of excited states on polaritons.

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Area of Science:

  • Quantum chemistry
  • Theoretical chemistry
  • Computational physics

Background:

  • Quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) describes electron-photon interactions.
  • Previous formulations may pose challenges for analytic derivative development.

Purpose of the Study:

  • To implement QED-TDDFT using dimensionless amplitudes for Hermitian coupling matrices.
  • To investigate the impact of approximations and excited states on polaritons in optical cavities.

Main Methods:

  • Developed a Gaussian atomic basis implementation of QED-TDDFT.
  • Employed dimensionless amplitudes for photonic contributions.
  • Examined effects of dipole self-energy, rotating-wave approximation, and Tamm-Dancoff approximation.

Main Results:

  • Achieved a Hermitian QED-TDDFT coupling matrix, aiding future analytic derivative development.
  • Highlighted the significant role of higher-energy, off-resonance states in strong coupling regimes.
  • Demonstrated that these states influence polariton energies and compositions.

Conclusions:

  • The proposed QED-TDDFT implementation accurately accounts for crucial excited states in optical cavities.
  • This method provides a robust framework for studying light-matter interactions and polariton formation.
  • Facilitates advancements in theoretical descriptions of quantum electrodynamics in molecular systems.