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Physics Letters A

Computation of transmission probabilities for thin potential barriers with transmitted quantum trajectories

Chia‐Chun Chou

Published Jul 4, 2015• 5 citations
Publisher
DOI
10.1016/j.physleta.2015.06.056

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The quantum Hamilton-Jacobi equation for the action function is approximately solved by propagating individual Lagrangian quantum trajectories in complex-valued phase space. Equations of motion for these trajectories are derived through use of the derivative propagation method (DPM), which leads to a hierarchy of coupled differential equations for the action function and its spatial derivatives along each trajectory. In this study, complex-valued classical trajectories (second order DPM), along which is transported quantum phase information, are used to study low energy barrier transmission for a model two-dimensional system involving either an Eckart or Gaussian barrier along the reaction coordinate coupled to a harmonic oscillator. The arrival time for trajectories to reach the transmitted (product) region is studied. Trajectories launched from an "equal arrival time surface," defined as an isochrone, all reach the real-valued subspace in the transmitted region at the same time. The Rutherford-type diffraction of trajectories around poles in the complex extended Eckart potential energy surface is described. For thin barriers, these poles are close to the real axis and present problems for computing the transmitted density. In contrast, for the Gaussian barrier or the thick Eckart barrier where the poles are further from the real axis, smooth transmitted densities are obtained. Results obtained using higher-order quantum trajectories (third order DPM) are described for both thick and thin barriers, and some issues that arise for thin barriers are examined.
We have directed much attention towards developing quantum trajectory methods which can accurately predict the transmission probabilities for a variety of quantum mechanical barrier scattering processes. One promising method involves solving the complex quantum Hamilton-Jacobi equation with the Derivative Propagation Method (DPM). We present this method, termed complex valued DPM (CVDPM(n)). CVDPM(n) has been successfully employed in the Lagrangian frame to accurately compute transmission probabilities on 'thick' one dimensional Eckart and Gaussian potential surfaces. CVDPM(n) is able to reproduce accurate results with a much lower order of approximation than is required by real valued quantum trajectory methods, from initial wave packet energies ranging from the tunneling case (E[subscript o]=0) to high energy cases (twice the barrier height). We successfully extended CVDPM(n) to two-dimensional problems (one translational degree of freedom representing an Eckart or Gaussian barrier coupled to a vibrational degree of freedom) in the Lagrangian framework with great success. CVDPM helps to explain why barrier scattering from "thick" barriers is a much more well posed problem than barrier scattering from "thin" barriers. Though results in these two cases are in very good agreement with grid methods, the search for an appropriate set of initial conditions (termed an 'isochrone) from which to launch the trajectories leads to a time-consuming search problem that is reminiscent of the rootsearching problem from semi-classical dynamics. In order to circumvent the isochrone problem, we present CVDPM(n) equations of motion which are derived and implemented in the arbitrary Lagrangian-Eulerian frame for a metastable potential as well as the Eckart and Gaussian surfaces. In this way, the isochrone problem can be circumvented but at the cost of introducing other computational difficulties. In order to understand why CVDPM may give better transmission probabilities than real valued counterparts, much attention we have been studying and applying numerical analytic continuation techniques to visualize complex-extended wave packets as well as the complex-extended quantum potential. Numerical analytic continuation techniques have also been used to analytically continue a discrete real-valued potential into the complex plane for CVDPM with very promising results.
In this study, an analysis of the one-dimensional Eckart and Gaussian barrier scattering problems is undertaken using approximate quantum trajectories. Individual quantum trajectories are computed using the derivative propagation method (DPM). Both real-valued and complex-valued DPM quantum trajectories are employed. Of interest are the deep tunneling and the higher energy barrier scattering problems in cases in which the scattering barrier is "thick" by comparison to the width of the initial wave packet. For higher energy scattering problems, it is found that real-valued DPM trajectories very accurately reproduce the transmitted probability densities at low orders when compared to large fixed-grid calculations. However, higher orders must be introduced to obtain good probabilities for deep tunneling problems. Complex-valued DPM is found to accurately reproduce transmitted probability densities at low order for both the deep tunneling and the higher energy scattering problems. Of particular note, complex-classical trajectories are found to very nearly give the exact result for the deep barrier tunneling scattering problem, and the complex DPM converges well at high orders for these thick barrier scattering problems. A variety of analyses are performed to elucidate the dynamics of complex-valued DPM trajectories. The complex-extended barrier potentials are examined in detail, including an analysis of the complex force. Of particular interest are initial conditions for complex-valued DPM trajectories known as isochrones. All trajectories launched from an isochrone arrive on the real axis on the transmitted side of the barrier at the same time. The computation and properties of isochrones as well as the behavior of the initial wave packet in the complex plane are also examined.