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Physical review. B, Condensed matter

Two-level system coupled to a boson mode

J. Florencio

Published Jul 1, 1990• 4 citations
Publisher

Abstract

The thermodynamics of a two-level system coupled to a boson field is investigated by means of a functional-integral method. The model can be used to describe the motion of a small polaron between two sites on a molecule, or a spin-1/2 magnetic moment coupled to a phonon bath. The model is also relevant to the problem of dissipation in macroscopic quantum phenomena. We use a functional-integral method to investigate a two-level electronic system coupled linearly to a harmonic oscillator. The density matrix is cast as a functional integral over paths obeying one-sided boundary conditions at either 0 or \ensuremath{\beta}=1/${\mathit{k}}_{\mathit{B}}$T. The integration variables are c numbers for the oscillator and Grassmann numbers for the electrons. The oscillator variables are integrated out, leaving an effective density matrix for the electrons containing retarded interactions. The partition function is then calculated up to second order of an expansion about the exact fermionic classical paths. Then, the free energy, specific heat, and average hopping energy are obtained. We find that the most significant reduction in the hopping energy is manifested at intermediate temperatures.

DOI
10.1103/physrevb.42.561

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Physical review. B, Condensed matter•Feb 1, 2000•7 citations
The thermodynamics of a two-level system coupled to a boson field is investigated by means of a functional-integral method. The model can be used to describe the motion of a small polaron between two sites on a molecule, or a spin-1/2 magnetic moment coupled to a phonon bath. The model is also relevant to the problem of dissipation in macroscopic quantum phenomena. We use a functional-integral method to investigate a two-level electronic system coupled linearly to a harmonic oscillator. The density matrix is cast as a functional integral over paths obeying one-sided boundary conditions at either 0 or \ensuremath{\beta}=1/kB{\mathit{k}}_{\mathit{B}}kB​T. The integration variables are c numbers for the oscillator and Grassmann numbers for the electrons. The oscillator variables are integrated out, leaving an effective density matrix for the electrons containing retarded interactions. The partition function is then calculated up to second order of an expansion about the exact fermionic classical paths. Then, the free energy, specific heat, and average hopping energy are obtained. We find that the most significant reduction in the hopping energy is manifested at intermediate temperatures.
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.
The equilibrium thermodynamics of the two-dimensional Su-Schrieffer-Heeger model is derived by means of a path integral method that accounts for the variable range of the electronic hopping processes. While the lattice degrees of freedom are classical functions of time and are integrated out exactly, the electron particle paths are treated quantum mechanically. The free energy of the system and its temperature derivatives are computed by summing at any TTT over the ensemble of relevant particle paths which mainly contribute to the total partition function. In the low TTT regime, the heat capacity over TTT ratio shows an upturn peculiar of a glassy-like behavior. This feature is more sizeable in the square lattice than in the linear chain as the overall hopping potential contribution to the total action is larger in higher dimensionality.
We present a unified formulation for quantum statistical physics based on the representation of the density matrix as a functional integral. For quantum statistical (thermal) field theory, the stochastic variable of the statistical theory is a boundary field configuration. We explore the properties of an effective theory for such boundary configurations and apply it to the computation of the partition function of an interacting one-dimensional quantum-mechanical system at finite temperature. Plots of free energy and specific heat show excellent agreement with more involved semiclassical results. The method of calculation provides an alternative to the usual sum over periodic trajectories: it sums over paths with coincident end points and includes nonvanishing boundary terms. An appropriately modified expansion into modified Matsubara modes is presented.
The thermodynamic properties of the small-polaron model are studied by means of a discrete version of the Feynman path-integral representation of the partition function. This lattice model describes a fermion interacting with a boson field. The bosons are treated analytically, the fermion contribution is calculated using a Monte Carlo method. We analyze the thermodynamic functions for the case of one-, two-, and three-dimensional polaron motion. We present strong evidence that the polaron becomes superlocalized if the interaction strength is greater than a critical value.
In this thesis the path integral formalism is applied to the calculation of the dynamics of dissipative quantum systems. The time evolution of a system of bilinearly coupled bosonic modes is treated using the real-time path integral technique in coherent-state representation. This method is applied to a damped harmonic oscillator within the Caldeira-Leggett model. In order to get the stationary trajectories the corresponding Lagrangian function is diagonalized and then the path integrals are evaluated by means of the stationary-phase method. The time evolution of the reduced density matrix in the basis of coherent states is given in simple analytic form for weak system-bath coupling, i.e. the so-called rotating-wave terms can be evaluated exactly but the non-rotating-wave terms only in a perturbative manner. The validity range of the rotating-wave approximation is discussed from the viewpoint of spectral equations. In addition, it is shown that systems without initial system-bath correlations can exhibit initial jumps in the population dynamics even for rather weak dissipation. Only with initial correlations the classical trajectories for the system coordinate can be recovered. The path integral formalism in a combined phase-space and coherent-state representation is applied to the problem of curve-crossing dynamics. The system of interest is described by two coupled one-dimensional harmonic potential energy surfaces interacting with a heat bath. The mapping approach is used to rewrite the Lagrangian function of the electronic part of the system. Using the Feynman-Vernon influence-functional method the bath is eliminated whereas the non-Gaussian part of the path integral is treated using the perturbation theory in the small coordinate shift between potential energy surfaces. The vibrational and the population dynamics is considered in a lowest order of the perturbation. The dynamics of a Gaussian wave packet is analyzed along a one-dimensional reaction coordinate. Also the damping rate of coherence in the electronic part of the relevant system is evaluated within the ordinary and variational perturbation theory. The analytic expressions for the rate functions are obtained in the low and high temperature regimes.
The ground state of a two-level system coupled to a dispersionless phonon bath is studied using both a connected moments expansion and a truncated Lanczos tridiagonal scheme. We consider the spin-boson Hamiltonian, $\ifmmode \hat{H}\else \^{H}\fi{}=\ensuremath{-}{\ensuremath{\delta}}_{o}{\ensuremath{\sigma}}_{x}+{\ensuremath{\sum}}_{\mathbf{k}}\ensuremath{\Elzxh}{\ensuremath{\omega}}_{\mathbf{k}}{a}_{\mathbf{k}}^{\ifmmode\dagger\else\textdagger\fi{}}{a}_{\mathbf{k}}+{\ensuremath{\sum}}_{\mathbf{k}}{g}_{\mathbf{k}}{(a}_{\mathbf{k}}^{\ifmmode\dagger\else\textdagger\fi{}}{+a}_{\mathbf{k}}){\ensuremath{\sigma}}_{z},$ where ${\ensuremath{\delta}}_{0}$ is the bare tunneling matrix element and gk{g}_{\mathbf{k}}gk​ represents the coupling to the k\mathbf{k}k phonon modes. Such systems have found relevance in applications to molecular polaron formation, exciton motion, and attenuation of sound in glasses. Our results are then compared to those of variational methods as well as an exact numerical diagonalization.