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CRC Press eBooks

Attempts at All-Coupling Solutions of the Fröhlich Hamiltonian

Ashok Chatterjee, Soma Mukhopadhyay

Published Oct 9, 2018• 0 citations
Publisher

Abstract

This chapter describes that the methods of Gross and Huybrechts, because these methods, with some shortcomings notwithstanding, have gained wider acceptance and are still being used by many researchers. One of the early methods which attempted to deal with the entire coupling range was by Hohler. In the Hohler method, one chooses a wave function by taking a linear combination of Pekar-type wave functions such that the trial wave function is an eigenfunction of the total momentum. The Lee-Low-Pines-Huybrechts (LLPH) method is a modified version of the Low-Lee-Pines (LLP) method that was developed by Huybrechts to address small-coupling region, as well. The LLP method was also modified by Gross to make it valid for the entire range of the coupling constant. This method can be easily seen to give the weak- and the strong-coupling limits. For the polaron radius, Landau-Pekar method however gives an infinite value.

DOI
10.1201/9781315118635-6

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Soviet physics. Doklady•Oct 1, 1984•0 citations
This chapter describes that the methods of Gross and Huybrechts, because these methods, with some shortcomings notwithstanding, have gained wider acceptance and are still being used by many researchers. One of the early methods which attempted to deal with the entire coupling range was by Hohler. In the Hohler method, one chooses a wave function by taking a linear combination of Pekar-type wave functions such that the trial wave function is an eigenfunction of the total momentum. The Lee-Low-Pines-Huybrechts (LLPH) method is a modified version of the Low-Lee-Pines (LLP) method that was developed by Huybrechts to address small-coupling region, as well. The LLP method was also modified by Gross to make it valid for the entire range of the coupling constant. This method can be easily seen to give the weak- and the strong-coupling limits. For the polaron radius, Landau-Pekar method however gives an infinite value.
In this work, we demonstrate that accurate ground-state wave functions may be constructed for polarons in a fully ab initio setting across the wide range of couplings associated with both the large and small polaron limits. We present a single general unitary transformation approach which encompasses an ab initio version of the Lee-Low-Pines theory at weak coupling and the coherent-state Landau-Pekar framework at strong coupling, while interpolating between these limits in general cases. We show that perturbation theory around these limits may be performed in a facile manner to assess the accuracy of the approach, as well as provide an independent route to the ab initio properties of polarons. We test these ideas on the case of LiF, where the electron polaron is expected to be large and relatively weakly coupled, while the hole polaron is expected to be a strongly coupled small polaron.
Abstract The validity of Pekar's polaron theory is investigated by using it to solve Gross's simplified model in which the electron interacts with only one lattice oscillator. The results are compared with the exact solutions. This shows as expected, that Pekar's approximation provides an accurate strong coupling limit. The accuracy decreases with the mean number of virtual phonons, which is used to define the coupling strength. For a certain value of this parameter, Pekar's method becomes less accurate than the Lee‐Low‐Pines method. At this point the relative error is about 15%. The present study makes it possible to introduce an “intermediate coupling region” in Gross's model. In this region the relative error of the Lee‐Low‐Pines approximation is about 10%.
In this work we demonstrate that accurate ground state wave functions may be constructed for polarons in a fully ab initio setting across the wide range of couplings associated with both the large and small polaron limits. We present a single general unitary transformation approach which encompasses an ab initio version of the Lee-Low-Pines theory at weak coupling and the coherent state Landau-Pekar framework at strong coupling while interpolating between these limits in general cases. We show that perturbation theory around these limits may be performed in a facile manner to assess the accuracy of the approach, as well as provide an independent route to the ab initio properties of polarons. We test these ideas on the case of LiF, where the electron-polaron is expected to be large and relatively weakly coupled, while the hole-polaron is expected to be a strongly coupled small polaron.
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.
After deriving the quantum mechanical model polaron Hamiltonian, Frohlich, Pelzar and Zineau presented a perturbative solution to the problem. This chapter examines the perturbation theory from Frohlich et al. and presents other important weak and intermediate coupling polaron theories. It discusses several polaronic properties like average number of virtual phonons in the polaron cloud, electron life-time, lattice polarization potential using the first-order perturbative wave function and obtained the polaron energy and the polaron mass using the second-order Rayleigh-Schrodinger perturbation theory (RSPT). The second-order RSPT is known to have a limited range of validity. In the one-phonon Tamm-Dancoff approximation, the exact ground state energy appears in the denominator instead of the unperturbed energy that appears in RSPT. The chapter also discusses the work of Lee and Pines who have used the Tomonaga's approximation made in the formulation of the meson-theoretic problem to the case of polaron.
It is well known that two qualitatively different pictures arise in the description of the motion of an electron in an ionic crystal. In the first case, when the electron interacts weakly with the ionic lattice of the crystal, its motion is the same as the motion of a free band electron whose energy is shifted downward with respect to the bottom of the conduction band, and the effective mass is replaced by the renormalized mass (weak-coupling polaron). In the other limiting case, when the electron interacts strongly with the ionic crystal, an entire series of different self-consistent states of the electron and lattice, each of which has its own effective mass and radius (strong-coupling polaron), arises. Although the motion of an electron in an ionic crystal is described in both limiting cases with the help of the Pekar-Frohlich Hamiltonian, each case requires its own special methods of analysis. Thus, for example, in the strong-coupling theory a special form of adiabatic perturbation theory has been developed in which the trans-lational degeneracy is removed before the perturbation expansion is made. It has been possible to relate both descriptions within the framework of Feynman's varia-tional approach, in which a smooth upper bound was obtained for the energy of the ground state of the polaron for all values of the electron-phonon coupling constant a (see Fig. 1). We call attention in this connection to Ref. 6, where the thermodynamic properties are calculated with the help of a special method for performing the calculations and for finding averages of T-products. The approach developed there is more convenient for performing specific calculations than is the use of path integrals. It seems to us that it has definite advantages in the construction of general proofs concerning the choice of the approximating Hamiltonians (this is illustrated in Ref. 6 for the example of the linear Bogolyubov model), in the investigation of the characteristics of the behavior of a polaron in external fields, etc.