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Generalized Quantum Master Equation from Memory Kernel Coupling Theory.

Rui-Hao Bi1, Wei Liu1, Wenjie Dou1,2,3

  • 1Department of Chemistry, School of Science and Research Center for Industries of the Future, Westlake University, Hangzhou, Zhejiang 310024, China.

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|April 30, 2026
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Summary
This summary is machine-generated.

We developed a tensorial extension to the memory kernel coupling theory (MKCT) for open quantum systems. This new method accurately and efficiently calculates complex quantum dynamics, overcoming previous limitations.

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Area of Science:

  • Quantum Physics
  • Computational Chemistry
  • Materials Science

Background:

  • The generalized quantum master equation is crucial for modeling non-Markovian dynamics in open quantum systems.
  • Accurate and efficient computation of the memory kernel is a significant challenge in these models.

Purpose of the Study:

  • To introduce a tensorial extension of the memory kernel coupling theory (MKCT) to address the computational bottlenecks in evaluating memory kernels.
  • To enable the calculation of general expectation values and cross-correlation functions within this extended framework.

Main Methods:

  • Developed a comprehensive tensorial extension of the memory kernel coupling theory (MKCT).
  • Elevated the original scalar formalism to a tensorial framework for enhanced computational capabilities.
  • Applied the extended MKCT to benchmark systems including the spin-boson model, Fenna-Matthews-Olson complex, and 1D lattice models.

Main Results:

  • Demonstrated the numerical accuracy and efficiency of the tensorial MKCT.
  • Successfully captured transient populations and coherences in the spin-boson model.
  • Accurately resolved the excitonic absorption spectrum of the Fenna-Matthews-Olson complex.
  • Simulated charge mobility in one-dimensional lattice models with high fidelity.

Conclusions:

  • The tensorial MKCT provides a highly efficient and accurate method for investigating complex dynamics in open quantum systems.
  • This advancement overcomes previous limitations in memory kernel evaluation, paving the way for more sophisticated quantum system simulations.