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Yao Wang1, Rui-Xue Xu1, YiJing Yan1

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This study introduces dissipaton algebra for solvation momentums, extending Dissipaton-Equation-of-Motion (DEOM) theory for open quantum systems. This advancement enables accurate simulations of complex quantum dynamics, including heat current fluctuations.

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Chemical Physics

Background:

  • Dissipaton-Equation-of-Motion (DEOM) theory is an exact, nonperturbative method for open quantum systems.
  • Current DEOM formulations address hybrid bath solvation coordinates but lack momentum dynamics.

Purpose of the Study:

  • To establish the missing dissipaton algebra for solvation momentums within the DEOM framework.
  • To provide a rigorous theoretical foundation for phase-space DEOM theory.

Main Methods:

  • Development of the dissipaton algebra for solvation momentums.
  • Rigorous validation of the algebra against established theoretical criteria.
  • Application of the phase-space DEOM theory to evaluate heat current fluctuation.

Main Results:

  • Successfully established the dissipaton algebra for solvation momentums.
  • Validated the new algebra, confirming its theoretical soundness.
  • Demonstrated the utility of phase-space DEOM theory in simulating heat current dynamics.

Conclusions:

  • The developed phase-space DEOM theory offers a robust framework for open quantum system simulations.
  • This advancement paves the way for broader applications of DEOM theory in complex chemical systems.
  • The inclusion of momentum dynamics enhances the accuracy and scope of quantum dynamics calculations.