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Physical Review Letters

Critical Quantum Fluctuations and Localization of the Small Polaron

Hans A. De Raedt, Ad Lagendijk

Published Nov 15, 1982• 67 citations
Publisher

Abstract

The first quantitative evidence of critical quantum fluctuations and superlocalization of the small polaron model in one, two, and three dimensions is presented. Starting from a discrete version of the Feynman path-integral representation of the partition function, the boson field is eliminated analytically and the polaron contribution is calculated by means of the standard Monte Carlo Method.

DOI
10.1103/physrevlett.49.1522

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The first quantitative evidence of critical quantum fluctuations and superlocalization of the small polaron model in one, two, and three dimensions is presented. Starting from a discrete version of the Feynman path-integral representation of the partition function, the boson field is eliminated analytically and the polaron contribution is calculated by means of the standard Monte Carlo Method.
The thermodynamic properties of the small-polaron model are studied by means of a discrete version of the Feynman path-integral representation of the partition function. This lattice model describes a fermion interacting with a boson field. The bosons are treated analytically, the fermion contribution is calculated using a Monte Carlo method. We analyze the thermodynamic functions for the case of one-, two-, and three-dimensional polaron motion. We present strong evidence that the polaron becomes superlocalized if the interaction strength is greater than a critical value.
We calculate the low-temperature properties of an acoustic polaron in three dimensions in thermal equilibrium at a given temperature using a specialized path-integral Monte Carlo method. In particular we find numerical evidence that the chosen Hamiltonian for the acoustic polaron describes a phase transition from a localized state to an unlocalized state for the electron as the phonon-electron coupling constant decreases. The phase transition manifests itself with a jump discontinuity in the potential energy as a function of the coupling constant. In the weak coupling regime the electron is in an extended state whereas in the strong coupling regime it is found in a self-trapped state.
We investigate self-localization of a polaron in a homogeneous Bose-Einstein condensate in one dimension. This effect, where an impurity is trapped by the deformation that it causes in the surrounding Bose gas, has been first predicted by mean-field calculations, but has not been seen in experiments. We study the system in one dimension, where, according to the mean-field approximation, the self-localization effect is particularly robust and present for arbitrarily weak impurity-boson interactions. We address the question whether self-localization is a real effect by developing a variational method which incorporates impurity-boson correlations nonperturbatively and solving the resulting inhomogeneous correlated polaron equations. We find that correlations inhibit self-localization except for very strongly repulsive or attractive impurity-boson interactions. Our prediction for the critical interaction strength for self-localization agrees with a sharp drop of the inverse effective mass found in quantum Monte Carlo simulations of polarons in one dimension. Published by the American Physical Society 2024
A path-integral quantum Monte Carlo method is applied to the two-dimensional single-polaron Holstein model. Simulation data are shown to exhibit -scaling with the number of imaginary-time slices M used in the Trotter decomposition. Numerical extrapolation to yields very accurate estimation of polaron energetic characteristics. Kinetic, potential and total energy are calculated as functions of the electron - phonon coupling strength for different phonon frequencies. The small-polaron regime is found in the strong-coupling limit for all of the frequencies studied. The transition to the polaron state is sharp in the adiabatic regime but broadens as the frequency increases. In the adiabatic limit the polaron forms at .
A formula is derived that relates the ground-state dispersion of a many-body system with the end-to-end distribution of paths with open boundary conditions in imaginary time. The formula does not involve the energy estimator. It allows direct measurement of the ground-state dispersion by quantum Monte Carlo methods without analytical continuation or auxiliary fitting. The formula is applied to the lattice polaron problem. The exact polaron spectrum and density of states are calculated for several models in one, two, and three dimensions. In the adiabatic regime of the Holstein model, the polaron density of states deviates spectacularly from the free-particle shape.