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arXiv:1808.03704 · The Journal of Chemical Physics

Quasi-adiabatic path integral approach for quantum systems under the influence of multiple non-commuting fluctuations

T. Palm, P. Nalbach

Published Dec 5, 2018• 21 citations
arXivHTMLPDF

Abstract

Quantum systems are typically subject to various environmental noise sources. Treating these environmental disturbances with a system-bath approach beyond weak coupling, one must refer to numerical methods as, for example, the numerically exact quasi-adiabatic path integral approach. This approach, however, cannot treat baths which couple to the system via operators, which do not commute. We extend the quasi-adiabatic path integral approach by determining the time discrete influence functional for such non-commuting fluctuations and by modifying the propagation scheme accordingly. We test the extended quasi-adiabatic path integral approach by determining the time evolution of a quantum two-level system coupled to two independent baths via non-commuting operators. We show that the convergent results can be obtained and agreement with the analytical weak coupling results is achieved in the respective limits.

DOI
10.1063/1.5051652

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Quantum systems are typically subject to various environmental noise sources. Treating these environmental disturbances with a system-bath approach beyond weak coupling, one must refer to numerical methods as, for example, the numerically exact quasi-adiabatic path integral approach. This approach, however, cannot treat baths which couple to the system via operators, which do not commute. We extend the quasi-adiabatic path integral approach by determining the time discrete influence functional for such non-commuting fluctuations and by modifying the propagation scheme accordingly. We test the extended quasi-adiabatic path integral approach by determining the time evolution of a quantum two-level system coupled to two independent baths via non-commuting operators. We show that the convergent results can be obtained and agreement with the analytical weak coupling results is achieved in the respective limits.
Path integral methods, such as the quasi-adiabatic propagator path integral (QUAPI), are widely used in general-purpose and highly accurate numerical benchmark simulations of open quantum systems, particularly in regimes inaccessible to perturbative methods. Nevertheless, the applicability of the QUAPI method to realistic systems of interest is restricted by the exponentially growing computer memory requirements with respect to the size of the quantum system and the time range of non-Markovian correlation effects. This exponential "wall" becomes even more severe for multiple non-commuting fluctuating environments. In the present work, we address the numerical efficiency and accuracy of approximations that have been introduced for the QUAPI method with a single general environment, for the case of two independent non-commuting environments where one of them is considered as a pure dephasing environment. In particular, we consider a sharply defined cutoff of the memory time, path filtering, and mask assisted coarse graining of influence functional coefficients as approximations. We demonstrate that commonly applied numerical techniques, such as path filtering, cannot be straightforwardly transferred to the two-bath case even in the weak-coupling and quasi-Markovian limits. On the other hand, the sharply defined memory cutoff can be accurately handled with the mask assisted coarse graining approach. Our findings demonstrate that if system coupling operators to different baths do not commute, the additive nature of the statistically independent environments may be misleading. In particular, the quasi-Markovian nature of a pure dephasing bath is lost once there simultaneously exists another non-commuting source of fluctuations.
Environmental noise leads to dephasing and relaxation in a quantum system. Often, a rigorous treatment of multiple noise sources within a system-bath approach is not possible. We discuss the influence of environmental fluctuations on a quantum system whose dynamics is dephasing already due to a phenomenologically treated additional noise source. For this situation, we develop a path-integral approach, which allows us to treat the system-environment coupling in a numerically exact way, and additionally we extend standard perturbative approaches. We observe strong deviations between the numerically exact and the perturbative results even for weak system-bath coupling. This shows that standard perturbative approaches fail for additional, even weak, system-bath couplings if the system dynamics is already dissipative.
Recent progress in numerical methods for evaluating the real-time path integral in dissipative harmonic environments is reviewed. Quasi-adiabatic propagators constructed numerically allow convergence of the path integral with large time increments. Integration of the harmonic bath leads to path integral expressions that incorporate the exact dynamics of the quantum particle along the adiabatic path, with an influence functional that describes nonadiabatic corrections. The resulting quasi-adiabatic propagator path integral is evaluated by efficient system-specific quadratures in most regimes of parameter space, although some cases are handled by grid Monte Carlo sampling. Exploiting the finite span of nonlocal influence functional interactions characteristic of broad condensed phase spectra leads to an iterative scheme for calculating the path integral over arbitrary time lengths. No uncontrolled approximations are introduced, and the resulting methodology converges to the exact quantum result with modest amounts of computational power. Applications to tunneling dynamics in the condensed phase are described.
The dynamics of a qubit under the decoherence of a two level fluctuator (TLF) in addition to its coupling to a bosonic bath is investigated theoretically. Two different methods are applied and compared for this problem. One is a perturbation method based on a unitary transformation. With the merit of our unitary transformation, non-adiabatic effect can be taken into account efficiently. And the other one is the numerically exact method, namely the quasi-adiabatic path-integral (QUAPI) propagator technique. We find that the analytical method works well for a wide parameter range and show good agreement with QUAPI. On the other hand, The enhancement and the reduction of quantum decoherence of the qubit is checked with varying bath temperature TTT and TLF-bath coupling.
This paper addresses the problem of relaxation of open quantum systems. Using the path integral methods, we found an analytical expression for the time-dependent density matrix of two coupled quantum oscillators interacting with different baths of oscillators. The expression for density matrix was found in the linear regime with respect to the coupling constant between selected oscillators. Time dependent spatial variances and covariances were investigated analytically and numerically. It was shown that asymptotic variances in the long-time limit are always in accordance with the fluctuation dissipation theorem despite their initial values. In the weak coupling approach there is good reason to believe that subsystems are asymptotically in equilibrium at their own temperatures despite the arbitrary difference in temperatures within the whole system.
We propose an efficient path integral scheme for calculating the quantum dynamics of an arbitrary one-dimensional system coupled nonlinearly to many anharmonic noninteracting ‘‘bath’’ degrees of freedom. The starting point is an improved discretization of the path integral in terms of numerically constructed propagators [Chem. Phys. Lett. 193, 435 (1992)]. The resulting influence functional is comprised of one-dimensional correlation functions with step-structured time-dependent potentials and therefore is similar in structure to that employed in the spin-boson calculations of Coalson [J. Chem. Phys. 86, 995 (1987)]. In the present case, though, the influence functional is nonlinear and is computed using numerical iterative wave function propagation methods. Numerical tests on a system coupled to ten anharmonic oscillators demonstrate the efficiency of the proposed scheme, which requires numerical effort that scales only linearly with the number of anharmonic bath degrees of freedom.