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Floquet nonadiabatic mixed quantum-classical dynamics in periodically driven solid systems.

Jingqi Chen1,2,3, Yu Wang2,3, Wenjie Dou2,3,4

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|June 3, 2024
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Summary
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We developed new methods, Floquet mean-field dynamics and Floquet surface hopping, to study electron-phonon interactions in driven solids. Floquet surface hopping offers more accurate carrier population dynamics, especially in reciprocal space.

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Area of Science:

  • Condensed matter physics
  • Quantum dynamics
  • Materials science

Background:

  • Studying nonadiabatic dynamics in periodically driven solids is crucial for understanding phenomena like light-matter interactions.
  • Existing methods face challenges in simulating complex carrier-phonon interactions, especially in reciprocal space.

Purpose of the Study:

  • Introduce and validate Floquet mean-field dynamics and Floquet surface hopping for nonadiabatic dynamics.
  • Investigate the modulation of electronic population and mobility by light-matter interactions.
  • Compare the accuracy of Floquet surface hopping and mean-field dynamics for carrier-phonon interactions.

Main Methods:

  • Formulation of Floquet mean-field dynamics and Floquet surface hopping in both real and reciprocal spaces.
  • Simulation of electronic carrier-phonon interactions using Holstein and Peierls models under periodic driving.
  • Utilizing a truncated reciprocal space basis for modeling low-momentum carrier interactions.

Main Results:

  • Demonstrated effective modulation of electronic population and mobility via strong light-matter interactions.
  • Showcased the feasibility of using truncated reciprocal space for modeling carrier-phonon interactions, impractical in real space.
  • Revealed that Floquet surface hopping provides more accurate carrier populations than mean-field dynamics, even with significant truncation.

Conclusions:

  • The proposed Floquet approaches are effective for studying nonadiabatic dynamics in driven solid systems.
  • Floquet surface hopping offers superior accuracy for carrier population dynamics compared to mean-field methods.
  • These methods advance the understanding of carrier-phonon interactions in periodically driven materials.