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The Journal of Chemical Physics

Effective adiabatic approximation for a two level system coupled to a bath

Benny Carmeli, David Chandler

Published Apr 1, 1985• 102 citations
Publisher

Abstract

We consider the general problem of a two level system coupled to a fluctuating bath. We present a practical and accurate approximate theory for this type of system. Our treatment is based upon a variational perturbation theory in which the reference system is a two level system coupled to an adiabatic fluctuating bath. The methodology is easily generalized to situations involving more than two levels.

DOI
10.1063/1.448942

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We consider the general problem of a two level system coupled to a fluctuating bath. We present a practical and accurate approximate theory for this type of system. Our treatment is based upon a variational perturbation theory in which the reference system is a two level system coupled to an adiabatic fluctuating bath. The methodology is easily generalized to situations involving more than two levels.
This paper extends our earlier work on the effective adiabatic theory [J. Chem. Phys. 82, 3400 (1985)] to study relaxation of a two-level system coupled to a Gaussian dissipative bath—the spin–boson problem. Bloch equations are derived which, under the limited circumstances described herein, treat the role of bath fluctuations omitted in the equilibrium effective adiabatic reference system. Applications to the Lorentzian dissipative bath show that the theory agrees closely with numerical simulation results. Application to an Ohmic bath shows that the theory is in agreement with currently accepted results concerned with the problem of macroscopic quantum coherence.
A variational calculation of the dynamics of a two level system interacting with a bath is presented. The effective tunneling matrix element is renormalized by the interaction with the bath. For the case of a bath with ohmic dissipation (or infrared divergence), the variational calculation gives a vanishing tunneling at T=0 for critical values of the coupling and gives a highly unusual temperature dependence for the tunneling rate for large kT, all of which agree with recent path integral calculations. The present method also yields results for intermediate temperatures and coupling. This indicates that a judicious choice of the zeroth order Hamiltonian to include the major part of the coupling can lead to correct results even in low order perturbation theory.
In the path integral representation of quantum theory, a few body quantum problem becomes a classical many body problem. To exploit this isomorphism, it becomes necessary to develop methods by which degrees of freedom can be explicitly removed from consideration. The interactions among the remaining relevant variables are described by effective interactions. In this paper, we present a general methodology to carry out the reduction in numbers of degrees of freedom. Certain path integral algorithms are shown to correspond to reference systems for the full isomorphic classical many body problem. The correspondence allows one to determine systematic corrections to the algorithms by low order perturbation approximations familiar in the theory of simple classical fluids. We show how to use discretized path integrals to compute rigorous upper and lower bounds to the free energy for nontrivial quantum systems, and we discuss how to optimize the upper bounds with variational theories. Several illustrative examples are provided including treatments of a tunneling system that is strongly coupled to a nonadiabatic heat bath. The examples demonstrate that even for strongly perturbed systems in which the quantum energy scales are as large as 40kBT, the methods discussed herein provide a practical route for obtaining equilibrium properties with both high accuracy and analytical simplicity.