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arXiv:2004.05561

Quantum coherent dynamics in single molecule systems: generalized stochastic Liouville equation

Xiang-Ji Cai, Yujun Zheng

Published Apr 12, 2020• 0 citations
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Abstract

We propose the generalized stochastic Liouville equation to investigate the coherent dynamics in single molecule systems coupled to environments which exhibit both nonstationary and non-Markovian features. The generalized stochastic Liouville equation contains a generalized memory kernel associated with both the intrinsic system Hamiltonian and the non-Markovian features of the environmental noise, which returns to the well-known framework established by Kubo in the limit case that the environmental noise is stationary and memoryless. The coherence of the quantum system can be derived by means of the generalized stochastic Liouville equation in two separated averages with no need to consider the statistical characteristics of the environmental noise. We express the exact analytical expressions of the coherence of the single molecule systems induced by the nonstationary and non-Markovian RTN, and the analytical results of the system coherence are in well consistent with that derived by means of some other theoretical approaches.

DOI
10.48550/arxiv.2004.05561

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We propose the generalized stochastic Liouville equation to investigate the coherent dynamics in single molecule systems coupled to environments which exhibit both nonstationary and non-Markovian features. The generalized stochastic Liouville equation contains a generalized memory kernel associated with both the intrinsic system Hamiltonian and the non-Markovian features of the environmental noise, which returns to the well-known framework established by Kubo in the limit case that the environmental noise is stationary and memoryless. The coherence of the quantum system can be derived by means of the generalized stochastic Liouville equation in two separated averages with no need to consider the statistical characteristics of the environmental noise. We express the exact analytical expressions of the coherence of the single molecule systems induced by the nonstationary and non-Markovian RTN, and the analytical results of the system coherence are in well consistent with that derived by means of some other theoretical approaches.
Time evolution of a quantum system which is influenced by a stochastically fluctuating environment is studied by means of the stochastic Liouville equation. The two different types of the stochastic Liouville equation and their relation are discussed. The stochastic Liouville equation is shown to be derived from the quantum master equation of the Lindblad under certain conditions. Relaxation processes of single and bipartite quantum systems which are initially correlated with a stochastic environment are investigated. It is shown the possibility that the stochastic fluctuation can create coherence and entanglement of a quantum system with the assistance of the initial correlation. The results are examined in the pure dephasing processes of qubits, which are caused by the nonstationary Gauss-Markov process and two-state jump Markov process.
A stochastic approach to the quantum dynamics randomly modulated in time by a discrete state non-Markovian noise, which possesses an arbitrary nonexponential distribution of the residence times, is developed. The formally exact expression for the Laplace-transformed quantum propagator averaged over the stationary realizations of such N -state non-Markovian noise is obtained. The theory possesses a wide range of applications. It includes some previous Markovian and non-Markovian theories as particular cases. In the context of the stochastic theory of spectral line shape and relaxation, the developed approach presents a non-Markovian generalization of the Kubo-Anderson theory of sudden modulation. In particular, the exact analytical expression is derived for the spectral line shape of optical transitions described by a Kubo oscillator with randomly modulated frequency which undergoes jumplike non-Markovian fluctuations in time.
We theoretically study the decoherence of a two-level quantum system coupled to noisy environments exhibiting linear and quadratic fluctuations within the framework of a stochastic Liouville equation. It is shown that the intrinsic energy levels of the quantum system renormalize under either the linear or quadratic influence of the environmental noise. In the case of quadratic dependence, the renormalization of the energy levels of the system emerges even if the environmental noise exhibits stationary statistical properties. This is in contrast to the case under linear influence, where the intrinsic energy levels of the system renormalize only if the environmental noise displays nonstationary statistics. We derive the analytical expressions of the decoherence function in the cases where the fluctuation of the frequency difference depends linearly and quadratically on the nonstationary Ornstein-Uhlenbeck noise (OUN) and random telegraph noise (RTN) processes, respectively. In the case of the linear dependence of the OUN, the environmental nonstationary statistical property can enhance the dynamical decoherence. However, the nonstationary statistics of the environmental noise can suppress the quantum decoherence in this case under the quadratic influence of the OUN. In the presence of the RTN, the quadratic influence of the environmental noise does not give rise to decoherence but only causes a determinate frequency renormalization in dynamical evolution. The environmental nonstationary statistical property can suppress the quantum decoherence of the case under the linear influence of the RTN.
Half century has past since the pioneering works of Anderson and Kubo on the stochastic theory of spectral line shape were published in J. Phys. Soc. Jpn. 9 (1954) 316 and 935, respectively. In this review, we give an overview and extension of the stochastic Liouville equation focusing on its theoretical background and applications to help further the development of their works. With the aid of path integral formalism, we derive the stochastic Liouville equation for density matrices of a system. We then cast the equation into the hierarchy of equations which can be solved analytically or computationally in a nonperturbative manner including the effect of a colored noise. We elucidate the applications of the stochastic theory from the unified theoretical basis to analyze the dynamics of a system as probed by experiments. We illustrate this as a review of several experimental examples including NMR, dielectric relaxation, Mössbauer spectroscopy, neutron scattering, and linear and nonlinear laser spectroscopies. Following the summary of the advantage and limitation of the stochastic theory, we then derive a quantum Fokker–Planck equation and a quantum master equation from a system–bath Hamiltonian with a suitable spectral distribution producing a nearly Markovian random perturbation. By introducing auxiliary parameters that play a role as stochastic variables in an expression for reduced density matrix, we obtain the stochastic Liouville equation including temperature correction terms. The auxiliary parameters may also be interpreted as a random noise that allows us to derive a quantum Langevin equation for non-Markovian noise at any temperature. The results afford a basis for clarifying the relationship between the stochastic and dynamical approaches. Analytical as well as numerical calculations are given as examples and discussed.
Phase-space methods are powerful tools for the treatment of Markovian open quantum systems: they map the reduced dynamics of a system S, in interaction with an environment E, exactly onto Langevin equations for c-number stochastic variables, as opposed to Heisenberg-Langevin equations for operators. Langevin equations provide analytical insight in key regimes and excel at handling strong nonlinearities and couplings, where other methods often falter. Extending phase-space methods to non-Markovian dynamics, however, has remained a long-standing challenge. Here we address this gap by applying phase-space representations to the full S+E system; integrating out the environmental degrees of freedom then yields a general Langevin framework for S that incorporates both deterministic and stochastic contributions from E. Normally ordered representations, such as the Glauber-Sudarshan P representation and its positive variant due to Drummond and Gardiner, lead to Langevin equations in which (i) non-Markovian effects emerge exclusively in the deterministic terms, via a memory kernel, and (ii) noise contributions vanish when E is initially in the vacuum state. To demonstrate the power of this framework, we address the paradigmatic problem of delayed coherent feedback, in which the system is driven by its own past state, and study its impact on the laser linewidth: we recover the narrowing observed well above threshold and predict an enhanced narrowing just above it. Crucially, the number of stochastic variables scales linearly with the system size, making the framework suitable for problems ranging from a few degrees of freedom to genuinely many-body systems. This opens the way to the systematic study of non-Markovian driven-dissipative quantum systems using the same analytical and numerical tools that have long made phase-space methods so successful in the Markovian regime.
The conditions under which quantum-classical Liouville dynamics may be reduced to a master equation are investigated. Systems that can be partitioned into a quantum-classical subsystem interacting with a classical bath are considered. Starting with an exact non-Markovian equation for the diagonal elements of the density matrix, an evolution equation for the subsystem density matrix is derived. One contribution to this equation contains the bath average of a memory kernel that accounts for all coherences in the system. It is shown to be a rapidly decaying function, motivating a Markovian approximation on this term in the evolution equation. The resulting subsystem density matrix equation is still non-Markovian due to the fact that bath degrees of freedom have been projected out of the dynamics. Provided the computation of nonequilibrium average values or correlation functions is considered, the non-Markovian character of this equation can be removed by lifting the equation into the full phase space of the system. This leads to a trajectory description of the dynamics where each fictitious trajectory accounts for decoherence due to the bath degrees of freedom. The results are illustrated by computations of the rate constant of a model nonadiabatic chemical reaction.