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arXiv:1306.4986 · Physical Review Letters

Dynamics of Thermalization and Decoherence of a Nanoscale System

Sam Genway, A. F. Ho, Derek K. K. Lee

Published Sep 26, 2013• 25 citations
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Abstract

We study the decoherence and thermalization dynamics of a nanoscale system coupled nonperturbatively to a fully quantum-mechanical bath. The system is prepared out of equilibrium in a pure state of the complete system. We propose a random matrix model and show analytically that there are two robust temporal regimes in the approach of the system to equilibrium-an initial Gaussian decay followed by an exponential tail, consistent with numerical results on small interacting lattices [S. Genway, A. F. Ho, and D. K. K. Lee, Phys. Rev. Lett. 105, 260402 (2010)]. Furthermore, the system decays towards a Gibbs ensemble in accordance with the eigenstate thermalization hypothesis.

DOI
10.1103/physrevlett.111.130408

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We study the decoherence and thermalization dynamics of a nanoscale system coupled nonperturbatively to a fully quantum-mechanical bath. The system is prepared out of equilibrium in a pure state of the complete system. We propose a random matrix model and show analytically that there are two robust temporal regimes in the approach of the system to equilibrium-an initial Gaussian decay followed by an exponential tail, consistent with numerical results on small interacting lattices [S. Genway, A. F. Ho, and D. K. K. Lee, Phys. Rev. Lett. 105, 260402 (2010)]. Furthermore, the system decays towards a Gibbs ensemble in accordance with the eigenstate thermalization hypothesis.
In this work, we examine how the structure of system-bath interactions can determine commonly encountered temporal decoherence patterns, such as Gaussian and exponential decay, in molecular and other qubits coupled to a thermal bosonic bath. The analysis, based on a pure dephasing picture that admits analytical treatment, shows that decoherence, in general, is neither purely Gaussian nor exponential but rather the exponential of oscillatory functions, with periods determined by the bath's frequencies. For initially unentangled qubit-bath states, Gaussian decay is always present at early times. It becomes increasingly dominant with increasing temperature, qubit-bath interaction strength, and bath correlation time. Initial system-bath entanglement that arises due to displacement in the position of the bath states preserves the Gaussian decay. By contrast, strict exponential decay arises only in very specific models that we isolate. However, it becomes dominant for times longer than the bath correlation time or for early times when there is initial entanglement due to momentum displacement of the bath states. For molecular electronic decoherence, the long-time exponential regime plays a limited role as it emerges after most coherence is lost. Thus, the Gaussian decay provides a more suitable (albeit imperfect) model of such decoherence. Furthermore, we discuss the connection between electronic decoherence dynamics and electronic spectroscopic line shape theory, where Gaussian spectral peaks correspond to Gaussian coherence decay and Lorentzian peaks correspond to exponential coherence decay. We find that Gaussian spectral peaks, usually associated with inhomogeneous broadening, can emerge from the entangling unitary system-bath dynamics even when there is no inhomogeneity in the initial conditions.
In this review, we discuss the decoherence and thermalization of a quantum spin system interacting with a spin bath environment, by numerically solving the time-dependent Schrödinger equation of the whole system. The effects of the topologic structure and the initial state of the environment on the decoherence of the two-spin and many-spin system are discussed. The role of different spin-spin coupling is considered. We show under which conditions the environment drives the reduced density matrix of the system to a fully decoherent state, and how the diagonal elements of the reduced density matrix approach those expected for the system in the microcanonical or canonical ensemble, depending on the character of the additional integrals of motion. Our demonstration does not rely on time-averaging of observables nor does it assume that the coupling between system and bath is weak. Our findings show that the microcanonical distribution (in each eigenenergy subspace) and canonical ensemble are states that may result from pure quantum dynamics, suggesting that quantum mechanics may be regarded as the foundation of quantum statistical mechanics. Furthermore, our numerical results show that a fully decoherent quantum system prefers to stay in an equilibrium state with a maximum entropy, indicating the validity of the second law of thermodynamics in the decoherence process.
We study numerically the thermalization and temporal evolution of a two-site subsystem of a fermionic Hubbard model prepared far from equilibrium at a definite energy. Even for very small systems near quantum degeneracy, the subsystem can reach a steady state resembling equilibrium. This occurs for a nonperturbative coupling between the subsystem and the rest of the lattice where relaxation to equilibrium is Gaussian in time, in sharp contrast to perturbative results. We find similar results for random couplings, suggesting such behavior is generic for small systems.
We describe an analytically solvable model of quantum decoherence in a nonequilibrium environment. The model considers the effect of a bath driven from equilibrium by, for example, an ultrafast excitation of a quantum chromophore. The nonequilibrium response of the environment is represented by a nonstationary random function corresponding to the fluctuating transition frequency between two quantum states coupled to the surroundings. The nonstationary random function is characterized by a Fourier series with the phase of each term starting initially with a definite value across the ensemble but undergoing random diffusion with time. The decay of the off-diagonal density matrix element is shown to depend significantly on the particular pattern of initial phases of the terms in the Fourier series, or equivalently, the initial phases of bath modes coupled to the quantum subsystem. This suggests the possibility of control of quantum decoherence by the detailed properties of an environment that is driven from thermal equilibrium.
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This thesis approaches questions concerning the thermalisation of subsystems of closed quantum systems, prepared in pure states of definite energy but far from equilibrium, under exact unitary evolution. Taking motivation from experiments in the field of ultracold atoms, an extensive study of relaxation to a thermal state in the Hubbard model is presented. The study of small local subsystems in Hubbard-model lattice clusters has led to some interesting findings. Explored are the effects of interactions between fermions, the initial-state energy and the energy uncertainty in the initial state and their effects on relaxation dynamics and thermalisation. The most significant finding is that while subsystem thermalisation is seen for a large range of subsystem-bath coupling strengths, the temporal form of the relaxation varies markedly from exponential decay for weak couplings with a crossover to Gaussian behaviour with increased coupling strength. This is found to hold more generally for random couplings between the subsystem and bath and for bosons as well as fermions, thus demonstrating generality. As well as being demonstrated numerically, this behaviour is derived for a generic class of bi-partite quantum systems which may be described with the use of random matrices. A Brownian motion model is employed to show the exponential to Gaussian crossover when the subsystem-bath coupling matrix takes a banded form. This result agrees well with numerical Hubbard-model results, and yields identical results at short times to those from straight-forward perturbative methods. It is demonstrated that the non-Markovian Gaussian behaviour should also be observable in the limit of macroscopic baths.