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arXiv:cond-mat/9902058 · Physical review. B, Condensed matter

Quantum versus semiclassical description of self-trapping: Anharmonic effects

S. Raghavan, A. R. Bishop, V. M. Kenkre

Published Apr 15, 1999• 10 citations
arXivHTMLPDF

Abstract

Self-trapping has been traditionally studied on the assumption that quasiparticles interact with harmonic phonons and that this interaction is linear in the displacement of the phonon. To complement recent semiclassical studies of anharmonicity and nonlinearity in this context, we present below a fully quantum-mechanical analysis of a two-site system, where the oscillator is described by a tunably anharmonic potential, with a square well with infinite walls and the harmonic potential as its extreme limits, and wherein the interaction is nonlinear in the oscillator displacement. We find that even highly anharmonic polarons behave similar to their harmonic counterparts in that self-trapping is preserved for long times in the limit of strong coupling, and that the polaronic tunneling time scale depends exponentially on the polaron binding energy. Further, in agreement, with earlier results related to harmonic polarons, the semiclassical approximation agrees with the full quantum result in the massive oscillator limit of small oscillator frequency and strong quasiparticle-oscillator coupling.

DOI
10.1103/physrevb.59.9929

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Self-trapping has been traditionally studied on the assumption that quasiparticles interact with harmonic phonons and that this interaction is linear in the displacement of the phonon. To complement recent semiclassical studies of anharmonicity and nonlinearity in this context, we present below a fully quantum-mechanical analysis of a two-site system, where the oscillator is described by a tunably anharmonic potential, with a square well with infinite walls and the harmonic potential as its extreme limits, and wherein the interaction is nonlinear in the oscillator displacement. We find that even highly anharmonic polarons behave similar to their harmonic counterparts in that self-trapping is preserved for long times in the limit of strong coupling, and that the polaronic tunneling time scale depends exponentially on the polaron binding energy. Further, in agreement, with earlier results related to harmonic polarons, the semiclassical approximation agrees with the full quantum result in the massive oscillator limit of small oscillator frequency and strong quasiparticle-oscillator coupling.
We present a detailed numerical study of the one-dimensional Holstein model with a view to understanding the self-trapping process of electrons or excitons in crystals with short-range particle-lattice interactions. Applying a very efficient variational Lanczos method, we are able to analyze the ground-state properties of the system in the weak- and strong-coupling, adiabatic and nonadiabatic regimes on lattices large enough to eliminate finite-size effects. In particular, we obtain the complete phase diagram and comment on the existence of a critical length for self-trapping in finite (closed) one-dimensional systems. In order to characterize large and small polaron states we calculate self-consistently the lattice distortions and the particle-phonon correlation functions. In the strong-coupling case, two distinct types of small polaron states are shown to be possible according to the relative importance of static displacement field and dynamic polaron effects. Special emphasis is on the intermediate-coupling regime, which we also study by means of direct diagonalization, preserving the full dynamics and quantum nature of phonons. The crossover from large to small polarons shows up in a strong decrease of the kinetic energy accompanied by a substantial change in the optical absorption spectra. We show that our numerical results in all important limiting cases reveal excellent agreement with both analytical perturbation theory predictions and very recent density matrix renormalization group data.
We use a one-dimensional tight binding model with an impurity site characterized by electron-vibration coupling, to describe electron transfer and localization at zero temperature, aiming to examine the process of polaron formation in this system. In particular we focus on comparing a semiclassical approach that describes nuclear motion in this many vibronic-states system on the Ehrenfest dynamics level to a numerically exact fully quantum calculation based on the Bonca-Trugman method [J. Bonča and S. A. Trugman, Phys. Rev. Lett. 75, 2566 (1995)]. In both approaches, thermal relaxation in the nuclear subspace is implemented in equivalent approximate ways: In the Ehrenfest calculation the uncoupled (to the electronic subsystem) motion of the classical (harmonic) oscillator is simply damped as would be implied by coupling to a Markovian zero temperature bath. In the quantum calculation, thermal relaxation is implemented by augmenting the Liouville equation for the oscillator density matrix with kinetic terms that account for the same relaxation. In both cases we calculate the probability to trap the electron by forming a polaron and the probability that it escapes to infinity. Comparing these calculations, we find that while both result in similar long time yields for these processes, the Ehrenfest-dynamics based calculation fails to account for the correct time scale for the polaron formation. This failure results, as usual, from the fact that at the early stage of polaron formation the classical nuclear dynamics takes place on an unphysical average potential surface that reflects the distributed electronic population in the system, while the quantum calculation accounts fully for correlations between the electronic and vibrational subsystems.
The validity of the semiclassical approximation is studied for a system comprising one quasiparticle coupled to a boson degree of freedom. Using a two-site Holstein model as an example, it is shown that the semiclassical approximation becomes exact in a nontrivial adiabatic limit. Furthermore, in the model's polaron regime, there exists a hierarchy of time scales that rationalizes the quantum dynamics of the Holstein model. For the single-mode case considered, the discrete nonlinear Schr\"odinger equation is found to be valid only in a highly limited antiadiabatic regime.
We implement nonlinear anharmonic interaction in the coupled van der Pol oscillators to investigate the quantum synchronization behavior of the systems. We study the quantum synchronization in two oscillator models, coupled quantum van der Pol oscillators and anharmonic self-oscillators. We demonstrate that the considered systems exhibit a high-order synchronization through coupling in both classical and quantum domains. We show that, due to the anharmonicity of the nonlinear interaction between the oscillators, the system exhibits phonon blockade in the phase-locking regime, which is a pure nonclassical effect and has not been observed in the classical domain. We also demonstrate that, for coupled anharmonic oscillators, the system shows a multiple resonance phase-locking behavior due to nonlinear interaction. We point out that the synchronization blockade arises due to strong anticorrelation between the oscillators, which leads to phonon antibunching in the same parametric regime. In the anharmonic oscillator case we illustrate the simultaneous occurrence of bunching and antibunching effects as a consequence of simultaneous negative and positive correlation between the anharmonic oscillators. We examine the aforementioned characteristic features in the frequency entrainment of the oscillators using a power spectrum where one can observe normal mode splitting and the Mollow triplet in the strong coupling regime. Finally, we propose a possible experimental realization for the considered system in the trapped ion and optomechanical setting.
By solving numerically the tunneling quantum dynamics between two trapped Bose-Einstein condensates (BEC's), we find two distinct time scales. On the short time scale, we recover semiclassical predictions such as ``macroscopic quantum self-trapping'' and the ``amplitude transition,'' first studied in the polaron context, and the $``\ensuremath{\pi}$ states,'' previously discovered in the context of BEC's. On a much longer time scale, quantum dynamics shows that self-trapping is destroyed in contrast to semiclassical behavior. However, this time scale increases exponentially with the total number of condensate atoms, indicating that self-trapping and $``\ensuremath{\pi}$ states'' would be relevant and experimentally observable in the tunneling of BEC's.
We deal with the effects of an anharmonic trap on an interacting two-boson system in one dimension. Our primary focus is on the role of the induced coupling between the center of mass and the relative motion as both anharmonicity and the (repulsive) interaction strength are varied. The ground state reveals a strong localization in the relative coordinate, counteracting the tendency to fragment for stronger repulsion. To explore the quantum dynamics, we study the system's response upon (i) exciting the harmonic ground state by continuously switching on an additional anharmonicity and (ii) displacing the center of mass, this way triggering collective oscillations. The interplay between collective and internal dynamics materializes in the collapse of oscillations, which are explained in terms of few-mode models.