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Infinitely improvable upper bounds in the theory of polarons

А. В. Солдатов, V. A. Steklov

Published Jan 1, 2010• 0 citations
OpenAlex

Abstract

An infinite convergent sequence of improving non-increasing upper bounds to the low-lying branch of the slow-moving "physical" Fröhlich polaron ground-state energy spectral curve, adjacent to the ground state energy of the polaron at rest, was obtained by means of generalized variational method. The proposed approach is especially well-suited for massive analytical and numerical computations of experimentally measurable properties of realistic polarons, such as inverse effective mass tensor and excitation gap, and can be elaborated even further, without major alterations, to allow for treatment of multitudinous polaron-like models, those describing polarons of various sorts placed in external magnetic and electric fields among them.

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Infinitely improvable upper bounds in the theory of polarons

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An infinite convergent sequence of improving non-increasing upper bounds to the low-lying branch of the slowmoving "physical" Fr öhlich polaron ground-state energy spectral curve, adjacent to the ground state energy of the polaron at rest, was obtained by means of generalized variational method.The proposed approach is especially well-suited for massive analytical and numerical computations of experimentally measurable properties of realistic polarons, such as inverse effective mass tensor and excitation gap, and can be elaborated even further, without major alterations, to allow for treatment of multitudinous polaron-like models, those describing polarons of various sorts placed in external magnetic and electric fields among them.

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An infinite convergent sequence of improving non-increasing upper bounds to the low-lying branch of the slow-moving "physical" Fröhlich polaron ground-state energy spectral curve, adjacent to the ground state energy of the polaron at rest, was obtained by means of generalized variational method. The proposed approach is especially well-suited for massive analytical and numerical computations of experimentally measurable properties of realistic polarons, such as inverse effective mass tensor and excitation gap, and can be elaborated even further, without major alterations, to allow for treatment of multitudinous polaron-like models, those describing polarons of various sorts placed in external magnetic and electric fields among them.
An infinite convergent sequence of improving non-increasing upper bounds to the low-lying branch of the slowmoving "physical" Fr öhlich polaron ground-state energy spectral curve, adjacent to the ground state energy of the polaron at rest, was obtained by means of generalized variational method.The proposed approach is especially well-suited for massive analytical and numerical computations of experimentally measurable properties of realistic polarons, such as inverse effective mass tensor and excitation gap, and can be elaborated even further, without major alterations, to allow for treatment of multitudinous polaron-like models, those describing polarons of various sorts placed in external magnetic and electric fields among them.
Method of intermediate problems in the theory of linear semi-bounded self-adjoint operators on rigged Hilbert space was applied to the investigation of the ground state energy of the Fr öhlich polaron model.It was shown that various infinite sequences of non-decreasing improvable lower bound estimates for the polaron ground state energy can be derived for arbitrary values of the electron-phonon interaction constant.The proposed approach allows for explicit numerical evaluation of the thus obtained lower bound estimates at all orders and can be straightforwardly generalized for investigation of the low-lying branch of the slow-moving polaron excitation energy spectral curve adjacent to the ground state energy of the polaron at rest.In conjunction with numerous, already derived by multitudinous methods, well-known upper bound estimates for the energy spectral curve of the Fr öhlich polaron as a function of the electron-phonon interaction constant and the polaron total momentum, the aforesaid improvable lower bound estimates might provide one with virtually precise magnitude for the energy of the slow-moving polaron.
Method of intermediate problems was applied to investigation of the energy spectrum of the Fröhlich polaron model. It was shown that various infinite sequences of non-decreasing improvable lower bound estimates for the low-lying branch of the slow-moving polaron excitation energy spectral curve adjacent to the ground state energy can be derived for arbitrary values of the electron-phonon interaction constant. These bound estimates allow for explicit numerical evaluation at all orders. In conjunction with numerous well-known upper bound estimates for the energy spectral curve of the Fröhlich polaron as a function of the interaction constant and the polaron total momentum, the aforesaid improvable lower bound estimates might provide one with virtually precise magnitude for the energy of the slow-moving polaron. Possible generalization to the case of the Fröhlich polaron in external magnetic field is outlined.
Using a variational ansatz in which pair correlations between wave vectors of virtually emitted phonons are taken into account, we have obtained better upper bounds to the polaron ground-state energy than have been available heretofore for $\ensuremath{\alpha}\ensuremath{\le}3.5$. The same variational trial functions are also used to obtain lower bounds for $\ensuremath{\alpha}\ensuremath{\le}2.5$. These lower bounds, although not completely rigorous, represent a considerable improvement over the Lieb-Yamazaki values, which are, to the author's knowledge, the only other lower bounds in the literature. The variational ansatz chosen is also suitable for practical calculations of the polaron effective mass.
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.