Open quantum dynamics theory for a complex subenvironment system with a quantum thermostat: Application to a spin heat bath

Complex environments, such as molecular matrices and biological material, play a fundamental role in many important dynamic processes in condensed phases. Because it is extremely difficult to conduct full quantum dynamics simulations on such environments due to their many degrees of freedom, here, w...

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Bibliographic Details
Published in:The Journal of chemical physics 2021-12, Vol.155 (24), p.244109-244109
Main Authors: Nakamura, Kiyoto, Tanimura, Yoshitaka
Format: Article
Language:English
Subjects:
Anisotropy
Antiferromagnetism
Biological materials
Degrees of freedom
Dynamics
Equations of motion
Ferromagnetism
Phase transitions
Quantum theory
Schrodinger equation
Simulation
Temperature
Thermostats
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Summary:Complex environments, such as molecular matrices and biological material, play a fundamental role in many important dynamic processes in condensed phases. Because it is extremely difficult to conduct full quantum dynamics simulations on such environments due to their many degrees of freedom, here, we treat in detail the environment only around the main system of interest (the subenvironment), while the other degrees of freedom needed to maintain the equilibrium temperature are described by a simple harmonic bath, which we call a quantum thermostat. The noise generated by the subenvironment is spatially non-local and non-Gaussian and cannot be characterized by the fluctuation–dissipation theorem. We describe this model by simulating the dynamics of a two-level system (TLS) that interacts with a subenvironment consisting of a one-dimensional XXZ spin chain. The hierarchical Schrödinger equations of motion are employed to describe the quantum thermostat, allowing for time-irreversible simulations of the dynamics at arbitrary temperature. To see the effects of a quantum phase transition of the subenvironment, we investigate the decoherence and relaxation processes of the TLS at zero and finite temperatures for various values of the spin anisotropy. We observed the decoherence of the TLS at finite temperature even when the anisotropy of the XXZ model is enormous. We also found that the population-relaxation dynamics of the TLS changed in a complex manner with the change in the anisotropy and the ferromagnetic or antiferromagnetic orders of spins.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0074047