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Physical review. B, Condensed matter

Functional integral for the molecular polaron with q2 coupling: First-loop correction

Yi-Zhong Fan, Bernard Albert Goodman

Published May 15, 1987• 8 citations
Publisher

Abstract

The functional integral for the density matrix, which was studied by Florencio and Goodman [Phys. Rev. B 34, 3639 (1986)], simplifies on expansion of the retarded interaction term so that the first-loop connection to the semiclassical result can be evaluated straightforwardly. This improves the high-temperature behavior.
DOI
10.1103/physrevb.35.7694

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The density matrix of a two-state electronic system coupled quadratically to an oscillator is expressed as functional integrals over commuting and anticommuting (Grassmann) elements satisfying one-sided boundary conditions. The functional integral over the oscillator coordinates is evaluated in closed form, and the resultant electronic integral which contains effective retarded interactions is evaluated in the semiclassical approximation. In the case of physical interest, N=1, we find that the semiclassical approximation already incorporates the essential physical features of the exact solution, for all values of the interaction strength and of the temperature.
Direct evaluation of Feynman's functional integral for the polaron maps it into a standard type of many-body theory. The perturbation expansion is shown to be well controlled and does not require any renormalization. This perturbation expansion has the pleasing feature that nthn\mathrm{th}nth-order terms in the polaron coupling constant are obtained from nthn\mathrm{th}nth-order perturbation theory, whereas the traditional perturbation formulation in terms of creation and annihilation operators requires a 2nth2n\mathrm{th}2nth-order perturbation calculation to generate the same results. In contrast to previous beliefs, the method is shown to enable the calculation of the polaron effective mass and relaxation time directly from the functional-integral expression. The ground-state energy is computed to second order in the polaron coupling constant to illustrate the use of the method and to establish agreement with previous perturbation treatments. In addition, we provide the first perturbation calculation of the polaron effective mass through second order in the coupling constant. Pad\'e approximants are shown to provide a vehicle for analytically extending the perturbation results into the region of intermediate and strong couplings, and the procedure yields reasonable agreement with variational calculations for values of the polaron coupling constant up to about $\ensuremath{\alpha}=10$. In addition, conditions are derived under which the original polaron action, used in the functional integral, reduces to some of the best variational trial actions utilized in the literature.
The semiclassical $\ensuremath{\hbar}$ expansion of the one-particle density matrix for a two-dimensional Fermi gas is calculated within the Wigner transform method of B. Grammaticos and A. Voros [Ann. Phys. (N.Y.) 123, 359 (1979)], originally developed in the context of nuclear physics. The method of Grammaticos and Voros has the virtue of preserving both the Hermiticity and idempotency of the density matrix to all orders in the $\ensuremath{\hbar}$ expansion. As a topical application, we use our semiclassical expansion to go beyond the local-density approximation for the construction of the total dipole-dipole interaction energy functional of a two-dimensional, spin-polarized dipolar Fermi gas. We find a finite, second-order gradient correction to the Hartree-Fock energy, which takes the form $\ensuremath{\varepsilon}{(\mathbf{\ensuremath{\nabla}}\ensuremath{\rho})}^{2}/\sqrt{\ensuremath{\rho}}$, with $\ensuremath{\varepsilon}$ being small ($|\ensuremath{\varepsilon}|\ensuremath{\ll}1$) and negative. We test the quality of the corrected energy by comparing it with the exact results available for harmonic confinement. Even for small particle numbers, the gradient correction to the dipole-dipole energy provides a significant improvement over the local-density approximation.
We use a one-dimensional tight binding model with an impurity site characterized by electron-vibration coupling, to describe electron transfer and localization at zero temperature, aiming to examine the process of polaron formation in this system. In particular we focus on comparing a semiclassical approach that describes nuclear motion in this many vibronic-states system on the Ehrenfest dynamics level to a numerically exact fully quantum calculation based on the Bonca-Trugman method [J. Bonča and S. A. Trugman, Phys. Rev. Lett. 75, 2566 (1995)]. In both approaches, thermal relaxation in the nuclear subspace is implemented in equivalent approximate ways: In the Ehrenfest calculation the uncoupled (to the electronic subsystem) motion of the classical (harmonic) oscillator is simply damped as would be implied by coupling to a Markovian zero temperature bath. In the quantum calculation, thermal relaxation is implemented by augmenting the Liouville equation for the oscillator density matrix with kinetic terms that account for the same relaxation. In both cases we calculate the probability to trap the electron by forming a polaron and the probability that it escapes to infinity. Comparing these calculations, we find that while both result in similar long time yields for these processes, the Ehrenfest-dynamics based calculation fails to account for the correct time scale for the polaron formation. This failure results, as usual, from the fact that at the early stage of polaron formation the classical nuclear dynamics takes place on an unphysical average potential surface that reflects the distributed electronic population in the system, while the quantum calculation accounts fully for correlations between the electronic and vibrational subsystems.
We present a functional-integral method that is suitable for obtaining nonperturbative solutions to the partition function of fermion systems. The density matrix is cast as an expansion about the classical path contributions, and the quantum corrections can be calculated systematically by using retarded propagators in the space holomorphic functions. It is shown that the semiclassical expansion amounts to a high-temperature expansion, where the first nonvanishing quantum correction is of O(${\mathrm{\ensuremath{\beta}}}^{2}$). Each term of the semiclassical expansion may contain the coupling parameter in all orders of perturbation theory. The method can also be extended to boson systems.
We use a functional-integral technique to evaluate all the terms of the semiclassical expansion series for the density matrix of a mean-field two-level system coupled to an oscillator with q2{\mathit{q}}^{2}q2 interaction. Our calculation reproduces the exact result found by direct diagonalization. We also show that our theory yields a lower free energy than that obtained by using the adiabatic approximation.