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Physical Review

Upper and Lower Bounds for the Intermediate-Coupling Polaron Ground-State Energy

David M. Larsen

Published Aug 15, 1968• 50 citations
Publisher

Abstract

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.

DOI
10.1103/physrev.172.967

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Intermediate-Coupling Polaron Effective Mass

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We have calculated the polaron effective mass ${m}^{*}$ by extending the variational ansatz of a previous paper, where, in the Lee-Low-Pines representation, pair correlations between wave vectors of virtually emitted phonons are taken into account. Our results suggest that (1) effective masses calculated by fourth-order perturbation theory lie below the true values but are quite accurate for $\ensuremath{\alpha}<~3$ and (2) the Feynman theory gives effective masses which are somewhat too high in the intermediate-coupling region. For $\ensuremath{\alpha}\stackrel{\ensuremath{\sim}}{<}4.5$ we propose the estimate $\frac{{m}^{*}}{m}=1+\frac{\ensuremath{\alpha}}{6}+0.02363{\ensuremath{\alpha}}^{2}+0.0014{\ensuremath{\alpha}}^{3}$.

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The ground-state characterization of the polaron problem is retrieved within the framework of a variational scheme proposed previously by Devreese et al for the bound polaron. The formulation is based on the standard canonical transformation of the strong coupling ansatz and consists of a variationally determined perturbative extension serving for the theory to interpolate in the overall range of the coupling constant. Specializing our considerations to the bulk and strict two-dimensional polaron models we see that the theory yields significantly improved energy upper bounds in the strong coupling regime and, moreover, extrapolates itself successfully towards the well-established weak coupling limits for all polaron quantities of general interest.

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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.

Condensed Matter Physics•Jan 1, 2009•2 citations
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 \ensuremathα\ensuremath≤3.5\ensuremath{\alpha}\ensuremath{\le}3.5\ensuremathα\ensuremath≤3.5. The same variational trial functions are also used to obtain lower bounds for \ensuremathα\ensuremath≤2.5\ensuremath{\alpha}\ensuremath{\le}2.5\ensuremathα\ensuremath≤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 have calculated the polaron effective mass m∗{m}^{*}m∗ by extending the variational ansatz of a previous paper, where, in the Lee-Low-Pines representation, pair correlations between wave vectors of virtually emitted phonons are taken into account. Our results suggest that (1) effective masses calculated by fourth-order perturbation theory lie below the true values but are quite accurate for $\ensuremath{\alpha}<~3$ and (2) the Feynman theory gives effective masses which are somewhat too high in the intermediate-coupling region. For $\ensuremath{\alpha}\stackrel{\ensuremath{\sim}}{<}4.5$ we propose the estimate $\frac{{m}^{*}}{m}=1+\frac{\ensuremath{\alpha}}{6}+0.02363{\ensuremath{\alpha}}^{2}+0.0014{\ensuremath{\alpha}}^{3}$.
The ground-state characterization of the polaron problem is retrieved within the framework of a variational scheme proposed previously by Devreese et al for the bound polaron. The formulation is based on the standard canonical transformation of the strong coupling ansatz and consists of a variationally determined perturbative extension serving for the theory to interpolate in the overall range of the coupling constant. Specializing our considerations to the bulk and strict two-dimensional polaron models we see that the theory yields significantly improved energy upper bounds in the strong coupling regime and, moreover, extrapolates itself successfully towards the well-established weak coupling limits for all polaron quantities of general interest.
The ground state energy of large polarons is investigated by means of squeezed states. First the authors introduced single-mode squeezed states and used the variational method to calculate this energy. This gives a result that is valid in the weak-coupling regime and only for very small values of the coupling constant. In order to improve the result they have considered two-mode squeezed states in which the correlation between phonons is involved. In this way the ground state energy is found to be lower than the Feynman result in the intermediate-coupling regime for alpha < 3.7.
The polaron Hamiltonian would be easily soluble were it not for the quartic term appearing therein. It is proposed to substitute for the quartic term a quadratic term having roughly the same properties, and in such a way that the ground-state energy of the new Hamiltonian is rigorously a lower bound for the true energy. With a very small amount of work one can obtain a lower bound as a continuous function of $\ensuremath{\alpha}$ for all values of $\ensuremath{\alpha}$. The result agrees fairly well with the results obtained by other methods. Using the equivalent Hamiltonian one can also obtain an analytic expression for the effective mass, although one cannot say it is a bound for the true effective mass. Futhermore, once one has obtained a lower bound for the energy as a continuous function of the parameters of the Hamiltonian, one can rigorously derive upper and lower bounds for the ground-state expectation values of various operators. For example, it can be shown that for large $\ensuremath{\alpha}$ and large k, $〈{{a}_{\mathrm{k}}}^{*}{a}_{\mathrm{k}}〉\ensuremath{\sim}{\mathrm{k}}^{\ensuremath{-}6}$ and not ${\mathbf{k}}^{\ensuremath{-}2}$ exp(-${\mathbf{k}}^{\ensuremath{-}2}$) as in Pekar's solution. Because of its simplicity, it is possible that this method may have application to other ground-state problems.
We have developed a new equation of motion Green's function theory for the large polaron, that is completely nonperturbative in origin, and therefore gives a unified treatment of the polaron ground state energy for all interaction strengths. The theory also incorporates translational invariance rigorously, a priori. We find the following new results. (a) Previous theories that are valid for all coupling strengths are based on a nonperturbative summation of infinite subsets of entire diagrams (equations of motion), rather than on recoil parts of all diagrams. We can thus recover lowest order results of Feynman for example, via a translationally noninvariant form of the Fock approximation, which resembles that reported in a previous work. (b) The total ground state energy we obtain in the strong coupling limit is E0 = −0.426α2 to lowest order in the coupling constant α, a result substantially below that of previous calculations, E0 = −0.106α2 (using gaussian trial functions in both cases). Our result is also below the lower bound of Lieb and Yamazaki, although we show in a following paper that our result is an upper bound. (c) The origin of the difference of our results compared to that of other strong coupling theories is several fold, and will be presented in detail in subsequent papers. However, the essence of the difference is that the phonons in the field, via their interaction with the electron, assume the role of independent degrees of freedom, in the limit of an infinite number of phonons. We then have a field theoretic problem with an infinite number of degrees of freedom which can exhibit a totally different physical behavior compared to one with a finite number of degrees of freedom. This aspect of the problem has not been given explicit recognition in all other theories, including that of Lieb and Yamazaki.
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.