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Molecular Physics

Quantum dynamics simulations in an ultraslow bath using hierarchy of stochastic Schrödinger equations

Yaling Ke, Yi Zhao

Published Jan 30, 2018• 5 citations
Publisher

Abstract

The hierarchy of stochastic Schrödinger equation, previously developed under the unpolarised initial bath states, is extended in this paper for open quantum dynamics under polarised initial bath conditions. The method is proved to be a powerful tool in investigating quantum dynamics exposed to an ultraslow Ohmic bath, as in this case the hierarchical truncation level and the random sampling number can be kept at a relatively small extent. By systematically increasing the system–bath coupling strength, the symmetric Ohmic spin-boson dynamics is investigated at finite temperature, with a very small cut-off frequency. It is confirmed that the slow bath makes the system dynamics extremely sensitive to the initial bath conditions. The localisation tendency is stronger in the polarised initial bath conditions. Besides, the oscillatory coherent dynamics persists even when the system–bath coupling is very strong, in correspondence with what is found recently in the deep sub-Ohmic bath, where also the low-frequency modes dominate.

DOI
10.1080/00268976.2018.1430385

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The hierarchy of stochastic Schrödinger equation, previously developed under the unpolarised initial bath states, is extended in this paper for open quantum dynamics under polarised initial bath conditions. The method is proved to be a powerful tool in investigating quantum dynamics exposed to an ultraslow Ohmic bath, as in this case the hierarchical truncation level and the random sampling number can be kept at a relatively small extent. By systematically increasing the system–bath coupling strength, the symmetric Ohmic spin-boson dynamics is investigated at finite temperature, with a very small cut-off frequency. It is confirmed that the slow bath makes the system dynamics extremely sensitive to the initial bath conditions. The localisation tendency is stronger in the polarised initial bath conditions. Besides, the oscillatory coherent dynamics persists even when the system–bath coupling is very strong, in correspondence with what is found recently in the deep sub-Ohmic bath, where also the low-frequency modes dominate.
We show that the low-frequency modes of a sub-Ohmic bosonic heat bath generate an effective dynamical asymmetry for an intrinsically symmetric quantum spin-1/2. An initially fully polarized spin first decays toward a quasiequilibrium determined by the dynamical asymmetry, thereby showing coherent damped oscillations on the (fast) time scale of the spin splitting. On top of this, the dynamical asymmetry itself decays on an ultraslow time scale and vanishes asymptotically since the global equilibrium phase is symmetric. We quantitatively study the nature of the initial fast decay to the quasiequilibrium and discuss the features of ultraslow dynamics of the quasiequilibrium itself. The dynamical asymmetry is more pronounced for smaller values of the sub-Ohmic exponent and for lower temperatures, which emphasizes the quantum many-body nature of the effect. The symmetry breaking is related to the dynamic crossover between coherent and overdamped relaxation of the spin polarization and is not connected to the localization quantum phase transition. In addition to this delocalized phase, we identify a phase which is characterized by damped coherent oscillations in the localized phase. This allows for a sketch of the zero-temperature phase diagram of the sub-Ohmic spin-boson model with four distinct phases.
Dynamics of the sub-Ohmic spin-boson model under polarized initial conditions at finite temperature is investigated by employing both analytical tools and the numerically accurate hierarchical equations of motion-tensor train method. By analyzing the features of nonequilibrium dynamics, we discovered a bifurcation phenomenon which separates two regimes of the dynamics. It is found that before the bifurcation time, increasing temperature slows down the population dynamics, while the opposite effect occurs after the bifurcation time. The dynamics is highly sensitive to both initial preparation of the bath and thermal effects.
The dynamics of the sub-Ohmic spin-boson model under polarized initial conditions at finite temperatures is investigated by employing both analytical tools and the numerically accurate hierarchical equations of motion-tensor train method. By analyzing the features of nonequilibrium dynamics, we discovered a bifurcation phenomenon, which separates two regimes of the dynamics. It is found that before the bifurcation time, increasing temperature slows down the population dynamics, while the opposite effect occurs after the bifurcation time. The dynamics is highly sensitive to both initial preparation of the bath and thermal effects.
The dynamics of the (sub-)Ohmic spin-boson model under various bath initial conditions is investigated by employing the Dirac–Frenkel time-dependent variational approach with the multiple Davydov D1 Ansatz in the interaction picture. The validity of our approach is carefully checked by comparing the results with those of the hierarchy equations of motion method. By analyzing the features of nonequilibrium dynamics, we identify the phase diagrams for different bath initial conditions. We find that for the spectral exponent s < sc, there exists a transition from coherent to quasicoherent dynamics with increasing coupling strengths. For sc < s ≤ 1, the coherent to incoherent crossover occurs at a certain coupling strength and the quasicoherent dynamics emerges at much larger couplings. The initial preparation of the bath has a considerable influence on the dynamics.
The Dirac-Frenkel time-dependent variation is employed to probe the dynamics of the zero temperature sub-Ohmic spin-boson model with strong friction utilizing the Davydov D1 ansatz. It is shown that initial conditions of the phonon bath have considerable influence on the dynamics. Counterintuitively, even in the very strong coupling regime, quantum coherence features still manage to survive under the polarized bath initial condition, while such features are absent under the factorized bath initial condition. In addition, a coherent-incoherent transition is found at a critical coupling strength α ≈ 0.1 for s = 0.25 under the factorized bath initial condition. We quantify how faithfully our ansatz follows the Schrödinger equation, finding that the time-dependent variational approach is robust for strong dissipation and deep sub-Ohmic baths (s ≪ 1).
We show that the general and numerically exact Hierarchy of Pure States method (HOPS) is very well applicable to calculate the reduced dynamics of an open quantum system. In particular, we focus on environments with a sub-Ohmic spectral density (SD) resulting in an algebraic decay of the bath correlation function (BCF). The universal applicability of HOPS, reaching from weak to strong coupling for zero and nonzero temperature, is demonstrated by solving the spin-boson model for which we find perfect agreement with other methods, each one suitable for a special regime of parameters. The challenges arising in the strong coupling regime are not only reflected in the computational effort needed for the HOPS method to converge but also in the necessity for an importance sampling mechanism, accounted for by the nonlinear variant of HOPS. In order to include nonzero-temperature effects in the strong coupling regime we found that it is highly favorable for the HOPS method to use the zero-temperature BCF and include temperature via a stochastic Hermitian contribution to the system Hamiltonian.