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International Journal of Quantum Chemistry

Computational investigation of wave packet scattering in the complex plane: Numerical analytic continuation techniques

Brad A. Rowland, Róbert E. Wyatt

Published Dec 15, 2009• 6 citations
Publisher

Abstract

Abstract In this study, we utilize Numerical Analytic Continuation (NAC) techniques to compute the complex‐extension of wave packets computed on the real‐axis. Various methods for doing this are reviewed, and the accuracy and stability of one particular method (the Cauchy Method) are examined using a test function. We focus on generating numerically accurate maps of the complex‐extended time‐dependent wave packet for the Gaussian and Eckart barrier scattering problems. We also examine quantum momentum function vector fields and the associated Pólya vector fields for this problem. In a companion study, we present a novel method for solving the complex‐extended Schrödinger equation for points in the complex plane for wave packet scattering from a Gaussian barrier. Several fascinating features of the solution (such as quantized vortices) were presented, but we could only check the veracity of those results on the real‐axis. The method utilized in this study provides an additional check of these results. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

DOI
10.1002/qua.22412

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In two previous studies, the time-dependent scattering of a wave packet from a Gaussian barrier was investigated computationally in the complex z-plane. One of these involved the 'direct' propagation of the wave packet in the complex space, and the other used numerical analytic continuation techniques to generate the dynamics in the complex plane from the wave function computed on the real-axis. In the current study, the dynamics of exact quantum trajectories are analyzed for the same barrier scattering problem. Thousands of quantum trajectories were launched from positions near the center of the initial wave packet. These trajectories were computed by integrating equations-of-motion involving the quantum momentum function, which was obtained from the time-dependent wave function and its derivative. In order to analyze the dynamics, many trajectories were plotted on space-time diagrams. Particular emphasis was placed upon trajectories undergoing reflection in the barrier region. Some groups of strongly correlated trajectories form long-lived highly organized patterns, including helical wrappings around a series of stagnation filaments. These curves alternate with quasi-nodes where the amplitude of the wave function reaches low values. In addition, other trajectories for short times follow hyperbolic paths as they propagate near vorticity tubes surrounding these quasi-nodes.

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One of the major obstacles in employing complex-valued trajectory methods for quantum barrier scattering calculations is the search for isochrones. In this study, complex-valued derivative propagation method trajectories in the arbitrary Lagrangian-Eulerian frame are employed to solve the complex Hamilton-Jacobi equation for quantum barrier scattering problems employing constant velocity trajectories moving along rectilinear paths whose initial points can be in the complex plane or even along the real axis. It is shown that this effectively removes the need for isochrones for barrier transmission problems. Model problems tested include the Eckart, Gaussian, and metastable quadratic+cubic potentials over a variety of wave packet energies. For comparison, the "exact" solution is computed from the time-dependent Schrodinger equation via pseudospectral methods.

The Journal of Chemical Physics•Oct 23, 2007•28 citations
Abstract In this study, we utilize Numerical Analytic Continuation (NAC) techniques to compute the complex‐extension of wave packets computed on the real‐axis. Various methods for doing this are reviewed, and the accuracy and stability of one particular method (the Cauchy Method) are examined using a test function. We focus on generating numerically accurate maps of the complex‐extended time‐dependent wave packet for the Gaussian and Eckart barrier scattering problems. We also examine quantum momentum function vector fields and the associated Pólya vector fields for this problem. In a companion study, we present a novel method for solving the complex‐extended Schrödinger equation for points in the complex plane for wave packet scattering from a Gaussian barrier. Several fascinating features of the solution (such as quantized vortices) were presented, but we could only check the veracity of those results on the real‐axis. The method utilized in this study provides an additional check of these results. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
In two previous studies, the time-dependent scattering of a wave packet from a Gaussian barrier was investigated computationally in the complex z-plane. One of these involved the 'direct' propagation of the wave packet in the complex space, and the other used numerical analytic continuation techniques to generate the dynamics in the complex plane from the wave function computed on the real-axis. In the current study, the dynamics of exact quantum trajectories are analyzed for the same barrier scattering problem. Thousands of quantum trajectories were launched from positions near the center of the initial wave packet. These trajectories were computed by integrating equations-of-motion involving the quantum momentum function, which was obtained from the time-dependent wave function and its derivative. In order to analyze the dynamics, many trajectories were plotted on space-time diagrams. Particular emphasis was placed upon trajectories undergoing reflection in the barrier region. Some groups of strongly correlated trajectories form long-lived highly organized patterns, including helical wrappings around a series of stagnation filaments. These curves alternate with quasi-nodes where the amplitude of the wave function reaches low values. In addition, other trajectories for short times follow hyperbolic paths as they propagate near vorticity tubes surrounding these quasi-nodes.
The time-dependent scattering of a wave packet from a Gaussian barrier is investigated computationally in the complex z-plane. The initial wave packet and the potential energy are obtained through analytic continuation from functions specified on the real-axis. The wave packet is then propagated on the two-dimensional grid. For a low initial wave packet energy, the time evolution is followed by plotting the following functions: |ψ(z,t)|, real(ψ(z,t)), and the quantum momentum function (QMF), p(z,t). In the reflected packet, an important role is played by ripples (quasi-nodes) forming above the real axis. As these quasi-nodes move down across the real axis, they are 'detected' as 'interference oscillations' in the density. In contrast, the component of the packet below the real axis makes a significant contribution to the transmitted packet. Vector maps of the QMF show hyperbolic flow around quasi-nodes and counterclockwise circular flow around transient stagnation points, where the QMF vanishes. However, when the Pólya vector field (defined by P(z,t) = p*(z,t)) is plotted, circular counterclockwise flow is obtained near the quasi-nodes. The real and imaginary parts of the quantum action function S(z,t) are plotted and the vorticity, defined by the curl of the Pólya field, is used to pinpoint regions of nonanalyticity in the QMF.
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.
One of the major obstacles in employing complex-valued trajectory methods for quantum barrier scattering calculations is the search for isochrones. In this study, complex-valued derivative propagation method trajectories in the arbitrary Lagrangian-Eulerian frame are employed to solve the complex Hamilton-Jacobi equation for quantum barrier scattering problems employing constant velocity trajectories moving along rectilinear paths whose initial points can be in the complex plane or even along the real axis. It is shown that this effectively removes the need for isochrones for barrier transmission problems. Model problems tested include the Eckart, Gaussian, and metastable quadratic+cubic potentials over a variety of wave packet energies. For comparison, the "exact" solution is computed from the time-dependent Schrodinger equation via pseudospectral methods.