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Physical Review A

Semiclassical construction of Green's functions for multidimensional systems with barrier tunneling

Kenneth G. Kay

Published Oct 27, 2017• 5 citations
Publisher

Abstract

We develop a treatment that divides phase space into regions bounded by surfaces and forms the energy-dependent semiclassical Green's function from short classical trajectory segments confined to the individual regions. We use this to generalize Bogomolny's quantization method to systems with barrier tunneling. Combined with an appropriate treatment of tunneling amplitudes, this yields a unified semiclassical framework that uses ordinary, real trajectories in classically allowed regions and imaginary-time trajectories in forbidden regions to obtain energies, decay rates, and wave functions for arbitrary states of multidimensional systems undergoing tunneling. Because the trajectory segments in the allowed region are short, components in the Green's function expression can be numerically evaluated using semiclassical initial value methods, yielding a promising approach for practical calculations.

DOI
10.1103/physreva.96.042116

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We develop a treatment that divides phase space into regions bounded by surfaces and forms the energy-dependent semiclassical Green's function from short classical trajectory segments confined to the individual regions. We use this to generalize Bogomolny's quantization method to systems with barrier tunneling. Combined with an appropriate treatment of tunneling amplitudes, this yields a unified semiclassical framework that uses ordinary, real trajectories in classically allowed regions and imaginary-time trajectories in forbidden regions to obtain energies, decay rates, and wave functions for arbitrary states of multidimensional systems undergoing tunneling. Because the trajectory segments in the allowed region are short, components in the Green's function expression can be numerically evaluated using semiclassical initial value methods, yielding a promising approach for practical calculations.
A semiclassical theory of multidimensional tunneling is formulated to calculate the tunneling wave function, energy splitting in a double well and decay rate constant from a metastable state. First, the tunneling wave function is calculated by analytic continuation of a quantized torus prepared in analytic forms using either the Chapman–Garrett–Miller method or the Birkhoff–Gustavson normal form method. For a weakly nonintegrable system, tunnelings are confirmed to be classified into two qualitatively different domains; pure tunneling in the I region and mixed tunneling in the C region. Semiclassical wave functions agree with quantum mechanical ones within a few percent both in classically allowed and tunneling regions. Breakdown of this simple picture is exemplified for cases of relatively strong couplings. Second, expressions of the tunneling energy splitting in a double well potential and the decay rate from a metastable state are derived. The wave function near a well formulated above is connected with the semiclassical Green’s function in the deep tunneling region. The latter is expressed by complex trajectories which start from the complex quantized torus. A preliminary numerical comparison with the quantum mechanical value is also done for the energy splitting.
There has been a surprising degree of uncertainty about how, or even whether, the standard semiclassical theory of Van Vleck and Gutzwiller (VVG) can be used to treat the time-dependent dynamics of tunneling through barriers. At issue is how semiclassical theory describes the time evolution of tunneling. This uncertainty has hindered development of practical techniques for semiclassical calculations of multidimensional systems. It is shown here that the VVG theory can indeed be applied to barrier tunneling, but generally requires consideration of classical trajectories with both complex initial conditions and complex time paths, even for systems with one degree of freedom. The present approach is verified by applying it to the classically forbidden propagation of a wave packet through a one-dimensional barrier---a very basic problem that cannot be treated by the VVG theory without the modifications described here.
We systematically extend semiclassical real-time propagation methods based on Gaussian wave packets by using the composition property of the time-dependent quantum-mechanical Green function. For the first time, in an application to the problem of barrier tunneling, a semiclassical time-domain calculation of the transmission probability exhibits good agreement with exact quantum mechanical values at energies below the barrier top. Only two insertions of unity are needed for these results in a benchmark model of reactive scattering.
The paper presents a new semiclassical theory of multidimensional tunneling and its application to the decay problem. A simple semiclassical expression for the decay rate constant is derived in terms of complex valued family of classical trajectories in the decay valley while the algebraic form of the family in the tunneling region is found by means of classical canonical perturbation theory. This provides a tool to analytically continue the classical trajectories into the decay valley, with a numerical illustration of such a continuation being done for a model 2D decay rate problem. The calculated results for the rate constant are found to be in good agreement with the exact ones for the high levels where the suggested perturbative treatment is applicable. It is also shown that the formulated theory can be directly compared with a previously proposed hopping method which gives a way to examine the accuracy of the latter without exact quantum calculations.
The time independent semiclassical treatment of barrier tunneling has been understood for a very long time. Several semiclassical approaches to time dependent tunneling through barriers have also been presented. These typically involve trajectories for which the position variable is a complex function of time. In this paper, a method is presented that uses only real valued trajectories, thus avoiding the complications that can arise when complex trajectories are employed. This is accomplished by expressing the time dependent wave packet as an integration over momentum. The action function in the exponent in this expression is expanded to second order in the momentum. The expansion is around the momentum, p0(*) , at which the derivative of the real part of the action is zero. The resulting Gaussian integral is then taken. The stationary phase approximation requires that the derivative of the full action is zero at the expansion point, and this leads to a complex initial momentum and complex tunneling trajectories. The "pseudo-stationary phase" approximation employed in this work results in real values for the initial momentum and real valued trajectories. The transmission probabilities obtained are found to be in good agreement with exact quantum results.