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The Journal of Chemical Physics

Time dependent semiclassical tunneling through one dimensional barriers using only real valued trajectories

Michael F. Herman

Published Oct 27, 2015• 0 citations
Publisher

Abstract

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.

DOI
10.1063/1.4934510

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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.
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.
Semiclassical initial value representation (IVR) formulas for the propagator have difficulty describing tunneling through barriers. A key reason is that these formulas do not automatically reduce, in the classical limit, to the version of the Van Vleck-Gutzwiller (VVG) propagator required to treat barrier tunneling, which involves trajectories that have complex initial conditions and that follow paths in complex time. In this work, a simple IVR expression, that has the correct tunneling form in the classical limit, is derived for the propagator in the case of one-dimensional barrier transmission. Similarly, an IVR formula, that reduces to the Generalized Gaussian Wave Packet Dynamics (GGWPD) expression [D. Huber, E. J. Heller, and R. Littlejohn, J. Chem. Phys. 89, 2003 (1988)] in the classical limit, is derived for the transmitted wave packet. Uniform semiclassical versions of the IVR formulas are presented and simplified expressions in terms of real trajectories and WKB penetration factors are described. Numerical tests show that the uniform IVR treatment gives good results for wave packet transmission through the Eckart and Gaussian barriers in all cases examined. In contrast, even when applied with the proper complex trajectories, the VVG and GGWPD treatments are inaccurate when the mean energy of the wave packet is near the classical transmission threshold. The IVR expressions for the propagator and wave packet are cast as contour integrals in the complex space of initial conditions and these are generalized to potentially allow treatment of a larger variety of systems. A steepest descent analysis of the contour integral formula for the wave packet in the present cases confirms its relationship to the GGWPD method, verifies its semiclassical validity, and explains results of numerical calculations.
Semiclassical approximations for tunneling processes usually involve complex trajectories or complex times. In this paper we use a previously derived approximation involving only real trajectories propagating in real time to describe the scattering of a Gaussian wavepacket by a finite square potential barrier. We show that the approximation describes both tunneling and interferences very accurately in the limit of small Plank's constant. We use these results to estimate the tunneling time of the wavepacket and find that, for high energies, the barrier slows down the wavepacket but that it speeds it up at energies comparable to the barrier height.
We present a time-dependent semiclassical method based on quantum trajectories. Quantum-mechanical effects are described via the quantum potential computed from the wave function density approximated as a linear combination of Gaussian fitting functions. The number of the fitting functions determines the accuracy of the approximate quantum potential (AQP). One Gaussian fit reproduces time-evolution of a Gaussian wave packet in a parabolic potential. The limit of the large number of fitting Gaussians and trajectories gives the full quantum-mechanical result. The method is systematically improvable from classical to fully quantum. The fitting procedure is implemented as a gradient minimization. We also compare AQP method to the widely used semiclassical propagator of Herman and Kluk by computing energy-resolved transmission probabilities for the Eckart barrier from the wave packet time-correlation functions. We find the results obtained with the Herman–Kluk propagator to be essentially equivalent to those of AQP method with a one-Gaussian density fit for several barrier widths.
A semiclassical approximation to the time evolution of coherent states may be derived from a saddle point approximation to the exact quantum propagator, and in general it involves complex classical dynamics. We generalize previous one-dimensional results to ddd dimensions, and for the case d=2d=2d=2 we present several applications. We also consider other simple approximations that depend only on real classical trajectories, but are not initial value representations. These approximations are able to reproduce interference and tunneling effects and involve propagating a few classical initial conditions compatible with the quantum uncertainties.
The use of complex-valued trajectories in semiclassical wave packet methods can lead to problems that prevent calculation of the wave function in certain regions of the configuration space. We investigate this so-called bald spot problem in the context of generalized Gaussian wave packet dynamics. The analysis shows that the bald spot phenomenon is essentially due to the complex nature of the initial conditions for the trajectories. It is, therefore, expected to be a general feature of several semiclassical methods that rely on trajectories with such initial conditions. A bald region is created when a trajectory, needed to calculate the wave function at a given time, reaches a singularity of the potential energy function in the complex plane at an earlier, real time. This corresponds to passage of a branch point singularity across the real axis of the complex time plane. The missing portions of the wave function can be obtained by deforming the time path for the integration of the equations of motion into the complex plane so that the singularity is circumvented. We present examples of bald spots, singularity times, and suitable complex time paths for one-dimensional barrier transmission in the Eckart and Gaussian systems. Although the bald regions for the Eckart system are often localized, they are found to be semi-infinite for the Gaussian system. For the case of deep tunneling, the bald regions for both systems may encompass the entire portion of space occupied by the transmitted wave packet. Thus, the use of complex time paths becomes essential for a treatment of barrier tunneling.