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arXiv:0808.2632 · Physical Review B

Quantum-entanglement aspects of polaron systems

Vladimir M. Stojanović, Mihajlo Vanević A

Published Dec 10, 2008• 32 citations
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Abstract

We describe quantum entanglement inherent to the polaron ground states of coupled electron-phonon (or, more generally, particle-phonon) systems based on a model comprising both local (Holstein-type) and nonlocal (Peierls-type) couplings. We study this model using a variational method supplemented by the exact numerical diagonalization on a system of finite size. By way of subsequent numerical diagonalization of the reduced density matrix, we determine the particle-phonon entanglement as given by the von Neumann and linear entropies. Our results are strongly indicative of the intimate relationship between the particle localization/delocalization and the particle-phonon entanglement. In particular, we find a compelling evidence for the existence of a nonanalyticity in the entanglement entropies with respect to the Peierls-coupling strength. The occurrence of such nonanalyticity---not accompanied by an actual quantum phase transition---reinforces analogous conclusion drawn in several recent studies of entanglement in the realm of quantum-dissipative systems. In addition, we demonstrate that the entanglement entropies saturate inside the self-trapped region where the small-polaron states are nearly maximally mixed.

DOI
10.1103/physrevb.78.214301

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We describe quantum entanglement inherent to the polaron ground states of coupled electron-phonon (or, more generally, particle-phonon) systems based on a model comprising both local (Holstein-type) and nonlocal (Peierls-type) couplings. We study this model using a variational method supplemented by the exact numerical diagonalization on a system of finite size. By way of subsequent numerical diagonalization of the reduced density matrix, we determine the particle-phonon entanglement as given by the von Neumann and linear entropies. Our results are strongly indicative of the intimate relationship between the particle localization/delocalization and the particle-phonon entanglement. In particular, we find a compelling evidence for the existence of a nonanalyticity in the entanglement entropies with respect to the Peierls-coupling strength. The occurrence of such nonanalyticity---not accompanied by an actual quantum phase transition---reinforces analogous conclusion drawn in several recent studies of entanglement in the realm of quantum-dissipative systems. In addition, we demonstrate that the entanglement entropies saturate inside the self-trapped region where the small-polaron states are nearly maximally mixed.
The polaron concept captures physical situations involving an itinerant quantum particle (excitation) that interacts strongly with bosonic degrees of freedom and becomes heavily boson-dressed. While the Gerlach-L\"owen theorem rules out the occurrence of nonanalyticities of ground-state-related quantities for a broad class of polaron models, examples were found in recent years of sharp transitions pertaining to strongly momentum-dependent interactions of an excitation with dispersionless (zero-dimensional) phonons. On the example of a lattice model with Peierls-type excitation-phonon interaction, such level-crossing-type small-polaron transitions are analyzed here through the prism of the entanglement spectrum of the excitation-phonon system. By evaluating this spectrum in a numerically exact fashion it is demonstrated that the behavior of the entanglement entropy in the vicinity of the critical excitation-phonon coupling strength chiefly originates from one specific entanglement-spectrum eigenvalue, namely the smallest one. While the discrete translational symmetry of the system implies that those eigenvalues can be labeled by the bare-excitation quasimomentum quantum numbers, here it is shown numerically that they are predominantly associated with the quasimomenta 0 and $\ensuremath{\pi}$, including cases where a transition between the two takes place deeply in the strong-coupling regime.
Quantum entropies and state distances are analyzed in polaronic systems with short-range (Holstein model) and long-range (Fr\"ohlich model) electron-phonon coupling. These quantities are extracted by a variational wave function which describes very accurately polaron systems with arbitrary size in all the relevant parameter regimes. With the use of quantum information tools, the crossover region from weak to strong coupling regime can be characterized with high precision. Then, the linear entropy is found to be very sensitive to the range of the electron-phonon coupling and the adiabatic ratio. Finally, the entanglement entropy is studied as a function of the system size pointing out that it not bounded, but scales as the logarithm of the size either for weak electron-phonon coupling or for short-range interaction. This behavior is ascribed to the peculiar coupling induced by the single-electron itinerant dynamics on the phonon subsystem.
We study the quantum dynamics of small polaron formation and polaron transport through finite quantum structures in the framework of the one-dimensional Holstein model with site-dependent potentials and interactions. Combining Lanczos diagonalization with Chebyshev moment expansion of the time evolution operator, we determine how different initial states, representing stationary ground states or injected wave packets, after an electron-phonon interaction quench, develop in real space and time. Thereby, the full quantum nature and dynamics of electrons and phonons is preserved. We find that the decay out of the initial state sensitively depends on the energy and momentum of the incoming particle, the electron-phonon coupling strength, and the phonon frequency, whereupon bound polaron-phonon excited states may emerge in the strong-coupling regime. The tunneling of a Holstein polaron through a quantum wall or dot is generally accompanied by strong phonon number fluctuations due to phonon emission and reabsorption processes.
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 describe a variational method to solve the Holstein model for an electron coupled to dynamical, quantum phonons on an infinite lattice. The variational space can be systematically expanded to achieve high accuracy with modest computational resources (12-digit accuracy for the one-dimensional polaron energy at intermediate coupling). We compute ground-state and low-lying excited-state properties of the model at continuous values of the wave vector k in essentially all parameter regimes. Our results for the polaron energy band, effective mass, and correlation functions compare favorably with those of other numerical techniques, including the density-matrix renormalization-group technique, the global-local method, and the exact diagonalization technique. We find a phase transition for the first excited state between a bound and unbound system of a polaron and an additional phonon excitation. The phase transition is also treated in strong-coupling perturbation theory.
We introduce a variational wave function to study the polaron formation when the electronic transfer integral depends on the relative displacement between nearest-neighbor sites giving rise to a nonlocal electron-phonon coupling with optical phonon modes. We characterize the polaron crossover by analyzing ground-state properties such as the energy, the electron-lattice correlation function, the average phonon occupation, and the quasiparticle spectral weight. Variational results are found in good agreement with numerical exact diagonalization of small clusters,and follow the correct perturbative result at weak coupling. We determine the polaronic phase diagram and we find that the tendency towards strong localization is hindered from the pathological sign change of the effective next-nearest-neighbor hopping.