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arXiv:quant-ph/0407080 · Physical Review B

Quantum entanglement and the self-trapping transition in polaronic systems

Yang Zhao, Paolo Zanardi A, Guanhua Chen

Published Nov 17, 2004• 34 citations
arXivHTMLPDF

Abstract

We revisit from a quantum-information perspective a classic problem of polaron theory in one dimension. In the context of the Holstein model we show that a simple analysis of quantum entanglement between excitonic and phononic degrees of freedom allows one to effectively characterize both the small and large polaron regimes as well as the crossover in between. The small (large) polaron regime corresponds to a high (low) degree of bipartite quantum entanglement between the exciton and the phonon cloud that clothes the exciton. Moreover, the self-trapping transition is clearly displayed by a sharp drop of exciton-phonon entanglement.

DOI
10.1103/physrevb.70.195113

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arXiv:cond-mat/9806031•Physical review. B, Condensed matter•Aug 15, 1999•37 citations
We revisit from a quantum-information perspective a classic problem of polaron theory in one dimension. In the context of the Holstein model we show that a simple analysis of quantum entanglement between excitonic and phononic degrees of freedom allows one to effectively characterize both the small and large polaron regimes as well as the crossover in between. The small (large) polaron regime corresponds to a high (low) degree of bipartite quantum entanglement between the exciton and the phonon cloud that clothes the exciton. Moreover, the self-trapping transition is clearly displayed by a sharp drop of exciton-phonon entanglement.
The polaron formation is investigated in the intermediate regime of the Holstein model by using an exact diagonalization technique for the one-dimensional infinite lattice. The numerical results for the electron and phonon propagators are compared with the nonadiabatic weak- and strong-coupling perturbation theories, as well as with the harmonic adiabatic approximation. A qualitative explanation of the crossover regime between the self-trapped and free-particle-like behaviors, not well-understood previously, is proposed. It is shown that a fine balance of nonadiabatic and adiabatic contributions determines the motion of small polarons, making them light. A comprehensive analysis of spatially and temporally resolved low-frequency lattice correlations that characterize the translationally invariant polaron states is derived. Various behaviors of the polaronic deformation field, ranging from classical adiabatic for strong couplings to quantum nonadiabatic for weak couplings, are discussed.
The polaron formation is investigated in the intermediate regime of the Holstein model by using an exact diagonalization technique for the one-dimensional infinite lattice. The numerical results for the electron and phonon propagators are compared to the nonadiabatic weak- and strong-coupling perturbation theories, as well as with the harmonic adiabatic approximation. A qualitative explanation of the crossover regime between the self-trapped and free-particle-like behaviors, not well understood previously, is proposed. It is shown that a fine balance of nonadiabatic and adiabatic contributions determines the motion of small polarons, making them light. A comprehensive analysis of spatially and temporally resolved low-frequency lattice correlations that characterize the translationally invariant polaron states is derived. Various behaviors of the polaronic deformation field, ranging from classical adiabatic for strong couplings to quantum nonadiabatic for weak couplings, are discussed.
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.
The paper deals with the ground and the first excited state of the polaron in the one-dimensional Holstein model. Various variational methods are used to investigate both the weak-coupling and strong-coupling case, as well as the crossover regime between them. Two of the methods, presented here, introduce interesting elements to the understanding of the nature of the polaron. Reliable numerical evidence is found that, in the strong-coupling regime, the ground and the first excited state of the self-trapped polaron are well described within the adiabatic limit. The lattice vibration modes associated with the self-trapped polarons are analyzed in detail, and the frequency softening of the vibration mode at the central site of the small polaron is estimated. It is shown that the first excited state of the system in the strong-coupling regime corresponds to the excitation of the soft phonon mode within the polaron. In the crossover regime, the ground and the first excited state of the system can be approximated by the anticrossing of the self-trapped and the delocalized polaron state. In this way, the connection between the behavior of the ground and the first excited state is qualitatively explained.
This chapter introduces the Hubbard model and the Holstein-Hubbard model and discusses the charge-density wave-spin density wave transition. The most suitable model to study the interplay between the electron-phonon interaction and the Coulomb repulsion in narrow-band systems is the Holstein-Hubbard model. Krishna, Mukhopadhyay, and Chatterjee have considered an extended Holstein-Hubbard model in one dimension so that the exact Bethe ansatz solution can be taken advantage of for the effective electronic problem and employed a better phonon variational state. The chapter also discusses the nature of the self-trapping (ST) transition, particularly whether the transition is continuous or discontinuous. In view of the potential role of small polarons in high Tc superconductors and colossal magneto-resistance materials, it is certainly more important to understand the nature of the ST transition in small polaron models. Das and Sil have studied the ST transition for a many-polaron system in the two-dimensional HH model.
The ground state of the Holstein molecular crystal model of a single electron in one dimension is studied using the Global-Local variational method, analyzing in particular the total energy, kinetic energy, phonon energy, and interaction energy over a broad region of the polaron parameter space. Through the application of objective criteria, a curve is identified that simply, accurately, and robustly locates the self-trapping transition separating small polaron and large polaron behavior. Particular attention is given to the kinetic energy, which is compared quantitatively with other perturbative and nonperturbative methods.