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The Journal of Chemical Physics

A variational master equation approach to quantum dynamics with off-diagonal coupling in a sub-Ohmic environment

Kewei Sun, Yuta Fujihashi, Akihito Ishizaki, Yang Zhao

Published May 24, 2016• 17 citations
Publisher

Abstract

A master equation approach based on an optimized polaron transformation is adopted for dynamics simulation with simultaneous diagonal and off-diagonal spin-boson coupling. Two types of bath spectral density functions are considered, the Ohmic and the sub-Ohmic. The off-diagonal coupling leads asymptotically to a thermal equilibrium with a nonzero population difference Pz(t → ∞) ≠ 0, which implies localization of the system, and it also plays a role in restraining coherent dynamics for the sub-Ohmic case. Since the new method can extend to the stronger coupling regime, we can investigate the coherent-incoherent transition in the sub-Ohmic environment. Relevant phase diagrams are obtained for different temperatures. It is found that the sub-Ohmic environment allows coherent dynamics at a higher temperature than the Ohmic environment.

DOI
10.1063/1.4950888

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A master equation approach based on an optimized polaron transformation is adopted for dynamics simulation with simultaneous diagonal and off-diagonal spin-boson coupling. Two types of bath spectral density functions are considered, the Ohmic and the sub-Ohmic. The off-diagonal coupling leads asymptotically to a thermal equilibrium with a nonzero population difference Pz(t → ∞) ≠ 0, which implies localization of the system, and it also plays a role in restraining coherent dynamics for the sub-Ohmic case. Since the new method can extend to the stronger coupling regime, we can investigate the coherent-incoherent transition in the sub-Ohmic environment. Relevant phase diagrams are obtained for different temperatures. It is found that the sub-Ohmic environment allows coherent dynamics at a higher temperature than the Ohmic environment.
The standard approach for path-integral Monte Carlo simulations of open quantum systems is extended as an efficient tool to monitor the time evolution of coherences (off-diagonal elements of the reduced density matrix) also for strong coupling to environments. Specific simulations are performed for two-level systems embedded in Ohmic and sub-Ohmic reservoirs in the domains of coherent and incoherent dynamics of the polarization. In the latter regime, the notorious difficulty to access the long-time regime is overcome by combining simulations on moderate time scales with iteratively calculated initial densities. This allows us to extract relaxation rates for sub-Ohmic environments at finite temperatures and over a broad range of couplings and to compare them to analytical predictions. The time evolution of the von Neumann entropy provides insight into the quantum phase transition at thermal equilibrium from a delocalized to a localized state at zero temperature.
While the quantum regression theorem (QRT) is the standard tool for computing multi-time correlation functions in open quantum systems, it relies on system-bath separability and an environment that remains in equilibrium, assumptions that are violated once dynamical correlations develop. Using the projection operator formalism, we derive an extension to the QRT that explicitly incorporates these correlation-induced corrections, enabling us to capture multi-time correlation functions in non-Markovian regimes. We apply this framework to the variational polaron master equation for the spin-boson model in ohmic and super-ohmic regimes, where the polaron transformation mixes system-bath degrees of freedom to produce a non-thermal effective environment. Benchmarking against numerically exact tensor-network simulations, we demonstrate quantitative agreement for single- and two-time observables, including linear-response spectra, even at strong coupling. Our approach broadens the reach of analytic master equations to multi-time observables in strong-coupling and non-Markovian regimes, where environmental memory effects and system-bath correlations are crucial.
The decoherence of a two-state system coupled with a sub-Ohmic bath is investigated theoretically by means of the perturbation approach based on a unitary transformation. It is shown that the decoherence depends strongly and sensitively on the structure of environment. Nonadiabatic effect is treated through the introduction of a function ${\ensuremath{\xi}}_{k}$ which depends on the boson frequency and renormalized tunneling. The results are as follows: (i) the nonequilibrium correlation function P(t)P(t)P(t), the dynamical susceptibility ${\ensuremath{\chi}}^{\ensuremath{''}}(\ensuremath{\omega})$, and the equilibrium correlation function C(t)C(t)C(t) are analytically obtained for $s\ensuremath{\leqslant}1$; (ii) the phase diagram of thermodynamic transition shows the delocalized-localized transition point ${\ensuremath{\alpha}}_{l}$ which agrees with exact results and numerical data from the numerical renormalization group; (iii) the dynamical transition point ${\ensuremath{\alpha}}_{c}$ between coherent and incoherent phase is explicitly given. A crossover from the coherent oscillation to incoherent relaxation appears with increasing coupling (for $\ensuremath{\alpha}>{\ensuremath{\alpha}}_{c}$, the coherent dynamics disappear); (iv) the Shiba's relation and sum rule are exactly satisfied when $\ensuremath{\alpha}\ensuremath{\leqslant}{\ensuremath{\alpha}}_{c}$; (v) an underdamping-overdamping transition point ${\ensuremath{\alpha}}_{c}^{*}$ exists in the function $S(\ensuremath{\omega})$. Consequently, the dynamical phase diagrams in both ohmic and sub-Ohmic case are mapped out. For $\ensuremath{\Delta}⪡{\ensuremath{\omega}}_{c}$, the critical couplings (${\ensuremath{\alpha}}_{l},{\ensuremath{\alpha}}_{c}$, and ${\ensuremath{\alpha}}_{c}^{*}$) are proportional to ${\ensuremath{\Delta}}^{1\ensuremath{-}s}$.
By employing a variational approach, the density matrix renormalization group (DMRG), the exact diagonalization, and symmetry and mean-field analyses, the ground-state properties of the two-bath spin-boson model with simultaneous diagonal and off-diagonal coupling are systematically studied in the sub-Ohmic regime. A quantum phase transition from a doubly degenerate ``localized phase'' to the other doubly degenerate ``delocalized phase'' is uncovered. Via the multi-D1{\mathrm{D}}_{1}D1​ Ansatz as the variational wave function, transition points are determined accurately, consistent with the results from DMRG and exact diagonalization. An effective spatial dimension deff=2.37(6){d}_{\mathrm{eff}}=2.37(6)deff​=2.37(6) is then estimated, which is found to be compatible with the mean-field prediction. Furthermore, the quantum phase transition is inferred to be of first order for the baths described by a continuous spectral density function. In the single-mode case, however, the transition is softened.
The transition from weakly damped coherent motion to localization in the context of the spin-boson model has been the subject of numerous studies with distinct behavior depending on the form of the phonon-bath spectral density $J\left(\ensuremath{\omega}\right)\ensuremath{\propto}{\ensuremath{\omega}}^{s}$. Sub-Ohmic (s<1s<1s<1) and Ohmic (s=1s=1s=1) spectral densities show a clear localization transition at zero temperature and zero bias, while for super-Ohmic (s>1s>1s>1) spectral densities this transition disappears. In this paper, we consider the influence of the phonon-bath spectral density on the nonequilibrium dynamics of a quantum dot with electron-phonon interactions described by the extended Holstein model. Using the reduced density matrix formalism combined with the multilayer multiconfiguration time-dependent Hartree approach, we investigate the dynamic response, the time scales for relaxation, as well as the existence of multiple long-lived solutions as the system-bath coupling changes from the sub- to the super-Ohmic cases. Bistability is shown to diminish for increasing powers of sss similar to the spin-boson case. However, the physical mechanism and the dependence on the model parameters such as the typical bath frequency ${\ensuremath{\omega}}_{c}$ and the polaron shift $\ensuremath{\lambda}$ are rather distinct.
We investigate the effects of initial states on the dynamics of a quantum spin-boson model using an efficient variational polaron master equation approach. The transformation of a factorized system-environment initial state into the variational polaron frame introduces inhomogeneous terms in the master equation, essential for accurately describing non-Markovian dynamics beyond the weak coupling regime. To efficiently account for these effects, we formulate the dynamics in an extended auxiliary Liouville space, converting the resulting integro-differential equations into coupled ordinary differential equations. We further introduce a simplified variational polaron technique for computing the time evolution of expectation values of general observables, including those that do not commute with the polaron transformation, overcoming a major limitation of previous approaches and enabling the unified treatment of coherence and population dynamics. The effects of transformed initial states generated from arbitrary factorized initial states are systematically characterized through expectation values and trace-distance analysis, providing insight into the associated bath-relaxation dynamics over a broad range of tunneling amplitudes, temperatures, and coupling strengths. Comparison with the weak-coupling master equation reveals a delay phenomenon associated with multi-bath-quanta processes, pronounced at intermediate coupling strengths and tunneling amplitudes. We further show that coherent superposition initial states induce stronger nonequilibrium effects than localized states, with inhomogeneous terms playing a crucial role in the short-time dynamics. The proposed formalism applies to both undriven and resonantly driven spin-boson models, providing a computationally efficient framework for open quantum-system dynamics with arbitrary factorized initial states and general physical observables.