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arXiv:1505.05942 · Physical Review A

Tuning energy transport using interacting vibrational modes

Chu Guo, Manas Mukherjee, Dario Poletti

Published Aug 26, 2015• 12 citations
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Abstract

We study energy transport in a chain of quantum harmonic and anharmonic oscillators where the anharmonicity is induced by interaction between local vibrational states of the chain. Using adiabatic elimination and numerical simulations with matrix product states, we show how strong interactions significantly slow down the relaxation dynamics (with the emergence of a different time scale) and can alter the properties of the steady state. We also show that steady-state properties are completely different depending on the order in which the limits of infinite time and infinite interaction are taken.

DOI
10.1103/physreva.92.023637

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We study energy transport in a chain of quantum harmonic and anharmonic oscillators where the anharmonicity is induced by interaction between local vibrational states of the chain. Using adiabatic elimination and numerical simulations with matrix product states, we show how strong interactions significantly slow down the relaxation dynamics (with the emergence of a different time scale) and can alter the properties of the steady state. We also show that steady-state properties are completely different depending on the order in which the limits of infinite time and infinite interaction are taken.
Abstract A new model of vibrational energy transfer in molecular systems taking into account anharmonic (third order) interactions of localized vibrations with a chain of harmonic oscillators is developed. The role of the energy spectrum of the chain and of the magnitude of the non-linear coupling is discussed in detail by an exact numerical solution of the quantum dynamical problem based on the tensor-train (matrix product state) representation of the vibrational wave function. Results show that the type of wave packet motion is determined by the eigen-spectrum of the chain and by its excitation time. It is found that when the excitation of the chain takes place on a much shorter timescale than the energy transfer along the chain the vibrational wave packet moves in a ballistic way independently of the length of the chain. On the other hand when the excitation of the chain takes place on the timescale of the energy transfer along the chain the overall motion becomes superballistic. These findings shed new light on recent observations of ballistic energy transfer along polymethylene chains.
We investigate the transport properties of an anharmonic oscillator, modeled by a single-site Bose-Hubbard model, coupled to two different thermal baths using the numerically exact thermofield based chain-mapping matrix product states (TCMPS) approach. We compare the effectiveness of TCMPS to probe the nonequilibrium dynamics of strongly interacting system irrespective of the system-bath coupling against the global master equation approach in Gorini-Kossakowski-Sudarshan-Lindblad form. We discuss the effect of on-site interactions, temperature bias as well as the system-bath couplings on the steady-state transport properties. Last, we also show evidence of non-Markovian dynamics by studying the nonmonotonicity of the time evolution of the trace distance between two different initial states.
We propose the algorithm for determining vibrational quantum eigenstates of periodic linear chain of atoms coupled by harmonic and third order anharmonic interactions (Fermi-Ulam-Pasta ααα problem) in the long wavelength limit within the resonant approach. Eigenstates can be encoded by the sequence of integer numbers determining their energies and wavefunctions. Using these eigenstates we described a single phonon state time evolution showing coherent oscillations. The applications of theory to vibrational energy transport and quantum informatics are discussed.
We explore transport properties in a disordered nonlinear chain of classical harmonic oscillators, and thereby identify a regime exhibiting behavior analogous to that seen in quantum many-body-localized systems. Through extensive numerical simulations of this system connected at its ends to heat baths at different temperatures, we computed the heat current and the temperature profile in the nonequilibrium steady state as a function of system size N, disorder strength Δ, and temperature T. The conductivity κ_{N}, obtained for finite length (N), saturates to a value κ_{∞}>0 in the large N limit, for all values of disorder strength Δ and temperature T>0. We show evidence that for any Δ>0 the conductivity goes to zero faster than any power of T in the (T/Δ)→0 limit, and find that the form κ_{∞}∼e^{-B|ln(CΔ/T)|^{3}} fits our data. This form has earlier been suggested by a theory based on the dynamics of multioscillator chaotic islands. The finite-size effect can be κ_{N}<κ_{∞} due to boundary resistance when the bulk conductivity is high (the weak disorder case), or κ_{N}>κ_{∞} due to direct bath-to-bath coupling through bulk localized modes when the bulk is weakly conducting (the strong disorder case). We also present results on equilibrium dynamical correlation functions and on the role of chaos on transport properties. Finally, we explore the differences in the growth and propagation of chaos in the weak and strong chaos regimes by studying the classical version of the out-of-time-ordered commutator.
In an optical cavity, strong light--matter coupling between excitons and photons has been widely reported as a way to enhance energy delocalization through spatially extended polaritonic states. In contrast, leveraging cavity-mediated light--matter effects to promote the reciprocal phenomenon, namely \textit{energy localization}, remains largely underexplored. In the present work, we address this question by focusing on a special form of energy localization arising from nonlinear matter interactions: \textit{Quantum Self-Trapping} (QST). We employ a generalized Tavis--Cummings model to investigate the transport of vibrational excitons -- \textit{i.e., vibrons} -- between two anharmonic vibrational modes and examine their interplay with cavity photons. In the absence of a cavity, the arising of true and complete QST -- \textit{i.e.}, an infinite-lifetime localization -- is not possible due to the symmetry of the system. The energy transfer between the two modes still occurs, slowed down by the many-body interactions. Coupling the system to a single-mode cavity strongly alters this behavior, with two emerging regimes. First, at weak light--matter coupling, destructive interference between newly opened transition pathways suppresses energy exchange, leading to cavity-enhanced self-trapping. As the coupling strength increases, these interference effects evolve leading to cavity-assisted energy transfer, where we observe an acceleration of the vibrational energy flow. Most notably, we identify critical coupling strengths that separate both regimes in which the dynamics almost totally freeze, suggesting the arising of a ``stabilized'' light-induced~QST of many-vibron bound states. These results suggest that optical cavities can not only enhance transport but could also stabilize energy localization phenomena, providing a new route to control energy flow in quantum systems.
The dissipative quantum dynamics of an anharmonic oscillator coupled to a bath is studied with the purpose of elucidating the differences between the relaxation to a spin bath and to a harmonic bath. Converged results are obtained for the spin bath by the surrogate Hamiltonian approach. This method is based on constructing a system-bath Hamiltonian, with a finite but large number of spin bath modes, that mimics exactly a bath with an infinite number of modes for a finite time interval. Convergence with respect to the number of simultaneous excitations of bath modes can be checked. The results are compared to calculations that include a finite number of harmonic modes carried out by using the multiconfiguration time-dependent Hartree method of Nest and Meyer [J. Chem. Phys. 119, 24 (2003)]. In the weak coupling regime, at zero temperature and for small excitations of the primary system, both methods converge to the Markovian limit. When initially the primary system is significantly excited, the spin bath can saturate restricting the energy acceptance. An interaction term between bath modes that spreads the excitation eliminates the saturation. The loss of phase between two cat states has been analyzed and the results for the spin and harmonic baths are almost identical. For stronger couplings, the dynamics induced by the two types of baths deviate. The accumulation and degree of entanglement between the bath modes have been characterized. Only in the spin bath the dynamics generate entanglement between the bath modes.