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Acta Physica Sinica

Study of one-dimensional Holstein polaron in infinite lattice

Xuezao Ren, Huang Shu-Wen, Liao Xu, Wang Ke-Lin, 西南科技大学理学院，绵阳 621010

Published Jan 1, 2009• 3 citations
Publisher

Abstract

Applying the method of coherent state orthogonal expansion, an analytical expression of the ground state energy for one-dimensional Holstein model is obtained. We expand the trial wave function of ground state to third order, and calculate the ground state energy for different lattice sites and different coupling intensities. In the third order approximation, the ground state energy agrees with the numerical solution.

DOI
10.7498/aps.58.2680

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Applying the method of coherent state orthogonal expansion, an analytical expression of the ground state energy for one-dimensional Holstein model is obtained. We expand the trial wave function of ground state to third order, and calculate the ground state energy for different lattice sites and different coupling intensities. In the third order approximation, the ground state energy agrees with the numerical solution.
The polaron problem presents a highly nonlinear dynamical system in which the charge and lattice deformations are intricately coupled together. The coherent state expansion method was applied to the two-site Holstein model. Analytical solutions are found for the first, the second and the third order approximations. Comparison is made among the exact numerical results, based upon solving a recursive relation for the expansion coefficients, and the analytical solutions up to the third order approximation for various e-ph coupling strengths and electron hopping parameters.
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 demonstrate that the ground-state energy band of an extended one-dimensional Holstein model, featuring a specific type of nonlinear electron-phonon coupling for a single electron in the band, is exactly solvable. Numerical results indicate that, despite the significant differences in electron-phonon coupling between the extended Holstein model and the original Holstein model, the ground-state energy of the Holstein model can be accurately reproduced by the extended model through appropriate rescaling of the coupling parameter. Additionally, for an NNN-site lattice, there are ${2}^{N\ensuremath{-}1}$ distinct choices for the set of parameters in the nonlinear electron-phonon coupling, all yielding the same ground-state energy but with varying ground-state properties. This flexibility allows for the selection of the optimal parameter set in the extended model to best simulate the ground-state properties of the system.
Based on a recently developed variational method, we explore the properties of the Holstein polaron on an infinite lattice in D dimensions, where 1< D< 4.1<~D<~4.1< D< 4. The computational method converges as a power law, so that highly accurate results can be achieved with modest resources. We present the most accurate ground state energy (with no small parameter) to date for polaron problems, 21 digits for the one-dimensional (1D) polaron at intermediate coupling. The dimensionality effects on polaron band dispersion, effective mass, and electron-phonon (el-ph) correlation functions are investigated in all coupling regimes. It is found that the crossover to large effective mass of the higher-dimensional polaron is much sharper than the 1D polaron. The correlation length between the electron and phonons decreases significantly as the dimension increases. Our results compare favorably with those of the quantum Monte Carlo, dynamical mean-field theory, density-matrix renormalization-group, and Toyozawa variational methods. We demonstrate that the Toyozawa wave function is qualitatively correct for the ground-state energy and the two-point electron-phonon correlation functions, but fails for the three-point functions. Based on this finding, we propose an improved Toyozawa variational wave function.