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Dynamic Response Functions for Cavity Quantum Electrodynamics Hartree-Fock Theory

  • Stephen H. Yuwono
  • Katie A. Crouch
  • A. Eugene DePrince III
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Abstract

Frequency-dependent linear and quadratic response functions are implemented for a cavity quantum electrodynamics (QED) generalization of Hartree-Fock (HF) theory. Dynamic electric dipole polarizability, optical rectification hyperpolarizability, and second harmonic generation hyperpolarizability tensors are evaluated for molecules strongly coupled to a single-mode optical cavity, and the results are benchmarked against the same tensors obtained from real-time time-dependent QED-HF simulations. Substantial cavity-induced changes to the frequency-dependent properties are observed for certain perturbing frequencies at large electron-photon coupling strengths. We also find special perturbing frequencies at which there is no cavity effect, regardless of the coupling strength.

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Cite

BibTeXRIS
BibTeX
@misc{yuwono2026dynamic,
  title = {{Dynamic Response Functions for Cavity Quantum Electrodynamics Hartree-Fock Theory}},
  author = {Stephen H. Yuwono and Katie A. Crouch and A. Eugene DePrince III},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2606.24513},
  eprint = {2606.24513},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2606.24513},
}
RIS
TY  - UNPB
TI  - Dynamic Response Functions for Cavity Quantum Electrodynamics Hartree-Fock Theory
AU  - Stephen H. Yuwono
AU  - Katie A. Crouch
AU  - A. Eugene DePrince III
PY  - 2026
DA  - 2026/09/17
PB  - arXiv
DO  - 10.48550/arxiv.2606.24513
UR  - https://arxiv.org/abs/2606.24513
AB  - Frequency-dependent linear and quadratic response functions are implemented for a cavity quantum electrodynamics (QED) generalization of Hartree-Fock (HF) theory. Dynamic electric dipole polarizability, optical rectification hyperpolarizability, and second harmonic generation hyperpolarizability tensors are evaluated for molecules strongly coupled to a single-mode optical cavity, and the results are benchmarked against the same tensors obtained from real-time time-dependent QED-HF simulations. Substantial cavity-induced changes to the frequency-dependent properties are observed for certain perturbing frequencies at large electron-photon coupling strengths. We also find special perturbing frequencies at which there is no cavity effect, regardless of the coupling strength.
ER  -