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Incorporating Lindblad decay dynamics into mixed quantum-classical simulations.

Eric R Koessler1, Arkajit Mandal1, Pengfei Huo1

  • 1Department of Chemistry, University of Rochester, 120 Trustee Road, Rochester, New York 14627, USA.

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We developed the L-mean-field Ehrenfest (MFE) method to simulate Lindblad decay dynamics. This approach uses independent trajectories to accurately model quantum decay with wavefunction descriptions.

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Area of Science:

  • Quantum mechanics
  • Computational chemistry
  • Theoretical physics

Background:

  • Simulating quantum systems with dissipation requires accurate methods.
  • The mean-field Ehrenfest (MFE) method is a common semiclassical approach.
  • Incorporating Lindblad jump operator dynamics into MFE is challenging.

Purpose of the Study:

  • To derive a novel method, L-mean-field Ehrenfest (L-MFE), for incorporating Lindblad dynamics into MFE.
  • To enable accurate simulation of quantum decay processes within a wavefunction description.
  • To provide a general framework for mixed quantum-classical simulations with dissipation.

Main Methods:

  • Mapping density matrix evolution of Lindblad dynamics onto pure state coefficients via trajectory averages.
  • Developing the L-MFE method based on simple assumptions for exact mapping.
  • Utilizing independent trajectories with deterministic coefficient magnitude changes and stochastic phase.

Main Results:

  • The L-MFE method exactly reproduces Lindblad decay dynamics using a wavefunction description.
  • Independent trajectories in L-MFE accurately model quantum decay.
  • Inclusion of nuclei in L-MFE dynamics yields semi-quantitative accuracy, limited by MFE approximations.

Conclusions:

  • The L-MFE method provides an accurate way to incorporate Lindblad dynamics into semiclassical simulations.
  • This work establishes a general framework for mixed quantum-classical simulations with dissipation.
  • L-MFE offers a powerful tool for studying quantum systems with decay processes.