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Simulating Cavity-Modified Electron Transfer Dynamics on NISQ Computers.

Ningyi Lyu1,2, Pouya Khazaei3, Eitan Geva3

  • 1Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States.

The Journal of Physical Chemistry Letters
|September 12, 2024
PubMed
Summary
This summary is machine-generated.

We developed a quantum algorithm to simulate electron transfer in molecules using tensor-train thermo-field dynamics (TT-TFD) on quantum computers. This method accurately models cavity effects, enhancing electron transfer rates and revealing resonance phenomena.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Molecular Dynamics

Background:

  • Simulating quantum dynamics of molecular systems is computationally demanding.
  • Cavity quantum electrodynamics offers new ways to control molecular processes.
  • Noisy Intermediate-Scale Quantum (NISQ) computers present opportunities for complex simulations.

Purpose of the Study:

  • To present a quantum algorithm for simulating cavity-modified electron transfer dynamics.
  • To demonstrate the algorithm's accuracy and utility on a realistic molecular model.
  • To explore the impact of cavity coupling and frequency on electron transfer rates.

Main Methods:

  • Developed an algorithm based on quantum-mechanically exact tensor-train thermo-field dynamics (TT-TFD).
  • Applied the method to model photoinduced intramolecular electron transfer in a carotenoid-porphyrin-C60 molecular triad.
  • Validated the simulation on the IBM Osaka quantum computer, showcasing NISQ compatibility.

Main Results:

  • Electron transfer rate increases significantly with enhanced coupling to the cavity.
  • Dynamics shift from overdamped decay to under-damped oscillations.
  • A resonance cavity frequency was identified, maximizing the coupling effect on electron transfer.

Conclusions:

  • The TT-TFD algorithm accurately simulates cavity-modified electron transfer on NISQ devices.
  • Cavity coupling strength and frequency are critical parameters for controlling electron transfer.
  • This work paves the way for quantum-enhanced molecular simulations.