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arXiv:1008.3881 · Solid State Communications

Feynman’s path-integral polaron treatment approached using time-ordered operator calculus

Serghei N. Klimin, J. T. Devreese

Published Nov 11, 2010• 2 citations
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Abstract

The Feynman all-coupling variational approach for the polaron is re-formulated and extended using the Hamiltonian formalism with time-ordered operator calculus. Special attention is devoted to the excited polaron states. The energy levels and the inverse lifetimes of the excited polaron states are, for the first time, explicitly derived within this all-coupling approach. Remarkable agreement of the obtained transition energies with the peak positions of the polaron optical conductivity calculated using diagrammatic quantum Monte Carlo is obtained.

DOI
10.1016/j.ssc.2010.11.003

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The Feynman all-coupling variational approach for the polaron is re-formulated and extended using the Hamiltonian formalism with time-ordered operator calculus. Special attention is devoted to the excited polaron states. The energy levels and the inverse lifetimes of the excited polaron states are, for the first time, explicitly derived within this all-coupling approach. Remarkable agreement of the obtained transition energies with the peak positions of the polaron optical conductivity calculated using diagrammatic quantum Monte Carlo is obtained.
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In the present work, the problem of an all-coupling analytic description for the optical conductivity of the Fr\"ohlich polaron is treated, with the goal being to bridge the gap in the validity range that exists between two complementary methods: on the one hand, the memory-function formalism and, on the other hand, the strong-coupling expansion based on the Franck-Condon picture for the polaron response. At intermediate coupling, both methods were found to fail as they do not reproduce diagrammatic quantum Monte Carlo results. To resolve this, we modify the memory-function formalism with respect to the Feynman-Hellwarth-Iddings-Platzman approach in order to take into account a nonquadratic interaction in a model system for the polaron. The strong-coupling expansion is extended beyond the adiabatic approximation by including in the treatment nonadiabatic transitions between excited polaron states. The polaron optical conductivity that we obtain at T=0T=0T=0 by combining the two extended methods agrees well, both qualitatively and quantitatively, with the diagrammatic quantum Monte Carlo results in the whole available range of the electron-phonon coupling strength.
This chapter presents a brief introduction to the path-integral method before applying it to the polaron problem. The coupling theory is based on the path-integral formulation of quantum mechanics developed by Feynman in 1955. The path-integral formalism proves to be a useful tool for many field-theoretic problems. Feynman's path-integral method as applied by Feynman to determine the polaron effective mass has an intuitive rather than formal basis. The comparison revealed unequivocally the superiority of the Feynman model over the entire range of the coupling constant. Schultz also simulated the Feynman approximation by replacing the whole lattice with a second, fictitious particle harmonically bound to the electron by a spring of constant k. Thus, the Feynman's strong-coupling energy is better than the Landau-Pekar energy with the Gaussian trial function. The numerical results reported by Marshall and Mills show that the second-order correction to the Feynman result for the ground state energy is less than 2% for the entire coupling rang.
The basic principles behind a path integral approach to the lattice polaron are reviewed. Analytical integration of phonons reduces the problem to one self-interacting imaginary-time path, which is then simulated by Metropolis Monte Carlo. Projection operators separate states of different symmetry, which provides access to various excited states. Shifted boundary conditions in imaginary time enable calculation of the polaron mass, spectrum and density of states. Other polaron characteristics accessible by the method include the polaron energy, number of excited phonons and isotope exponent on mass. Monte Carlo updates are formulated in continuous imaginary time on infinite lattices and as such provide statistically unbiased results without finite-size and finite time-step errors. Numerical data are presented for models with short-range and long-range electron?phonon interactions.
We present a numerical solution of the polaron problem by a novel Monte Carlo method. Starting from a conventional diagrammatic expansion for the polaron Green function $G(\mathbf{k},\ensuremath{\tau})$, we construct a process which generates continuous random variables k\mathbf{k}k and $\ensuremath{\tau}$, with a distribution function coinciding exactly with $G(\mathbf{k},\ensuremath{\tau})$. The polaron spectrum is extracted from the asymptotic behavior of the Green function. We compare our results for the polaron energy with the variational treatment of Feynman, and present an accurate dispersion curve which features an end point at finite momentum.
The system of a charged impurity in an interacting Bose gas has gained significant attention due to the long-range ion-atom interactions and the study of transport properties. Here, the ground state energy of a charged Bose polaron is calculated within the Bogoliubov approximation for both the Fröhlich and beyond-Fröhlich Hamiltonians using a generalized Feynman variational path-integral approach, which obtained accurate results for other polaron problems. The generalized approach, which was used to improve the energy result for the neutral polaron, has resulted in a minor improvement, indicating that Feynman's approach is sufficient when the impurity-boson interaction is long-range. Beyond-Fröhlich corrections results in the emergence of a divergence in the polaronic energy indicating a transition between the repulsive and attractive polaron regime. The path-integral approach with the beyond-Fröhlich Hamiltonian is also compared to a field-theory calculation from Christensen et al, 2021. The validity of the Bogoliubov approximation is investigated. The optical absorption has also been calculated within the Bogoliubov approximation for weak ion-atom interactions, and the effect of finite temperature has been studied. We show that the coupling of the ion to an oscillating external electric field offers a straigtforward experimental probe for the charged polaron in a Bose gas, different from but complementary to existing spectroscopic techniques.