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Physical review. B, Condensed matter

Numerical calculation of path integrals: The small-polaron model

Hans A. De Raedt, Ad Lagendijk

Published May 15, 1983• 155 citations
Publisher

Abstract

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.

DOI
10.1103/physrevb.27.6097

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•Dec 28, 2014•1 citation
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.
A Monte Carlo algorithm for calculating polaron effective mass is proposed. It is based on the path-integral representation of a partial partition function with fixed total quasimomentum. Phonon degrees of freedom are integrated out analytically resulting in a single-electron system with retarded self-interaction and open boundary conditions in imaginary time. The effective mass is inversely proportional to the covariance of total energy calculated on an electron trajectory and the square distance between ends of the trajectory. The method has no limitations on values of model parameters and on the size and dimensionality of the system although large statistics are required for stable numerical results. The method is tested on the one-dimensional Holstein model for which simulation results are presented.
We investigate the attractive Fermi polaron problem in two dimensions using nonperturbative Monte Carlo simulations. We introduce a new Monte Carlo algorithm called the impurity lattice Monte Carlo method. This algorithm samples the path integral in a computationally efficient manner and has only small sign oscillations for systems with a single impurity. As a benchmark of the method, we calculate the universal polaron energy in three dimensions in the scale-invariant unitarity limit and find agreement with published results. We then present the first fully nonperturbative calculations of the polaron energy in two dimensions and density correlations between the impurity and majority particles in the limit of zero-range interactions. We find evidence for a smooth crossover transition from fermionic quasiparticle to molecular state as a function of the interaction strength.
We investigate the attractive Fermi polaron problem in two and three dimensions using non-perturbative Monte Carlo simulations. We introduce a new Monte Carlo algorithm called the impurity lattice Monte Carlo method. This algorithm samples the path integral in a computationally efficient manner and has only small sign oscillations for systems with a single impurity. To benchmark the method, we calculate the universal polaron energy in three dimensions in the scale-invariant unitarity limit and find agreement with published results. We then present the first fully non-perturbative calculations of the polaron energy in two dimensions in the limit of zero range interactions. We find evidence for a smooth crossover transition from a fermionic quasiparticle to a molecular state as a function of interaction strength with significant mixing between the two descriptions in the crossover region.