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Physical Review A

Tunneling solutions of the Hamilton-Jacobi equation for multidimensional semiclassical theory

Kazuo Takatsuka, Hiroshi Ushiyama

Published Jun 1, 1995• 23 citations
Publisher

Abstract

A class of complex solutions to the time-independent Hamilton-Jacobi equation in the real-valued configuration space that represent multidimensional nonclassical motions such as dynamical tunneling, namely, energetically allowed but dynamically forbidden transition, as well as the ordinary tunneling are shown. We introduce a quantity called ``parity of motion'' into each coordinate in configuration space for the Hamilton-Jacobi equation and thereby construct the solutions. Positive parity induces merely ordinary classical motion, while negative parity allows nonclassical motion such as tunneling. These solutions are classified by a given set of parities, each class of which forms a sheet in the entire solution space. New canonical equations of motion are derived with which nonclassical paths are generated in each sheet. Furthermore, it is shown that each sheet is associated with two kinds of action integrals: One, which is real valued, satisfies the principle of least action, thereby generating both ordinary and tunneling trajectories, but is not a solution to the Hamilton-Jacobi equation, while the other action is a solution to the time-independent Hamilton-Jacobi equation, and is complex valued in a tunneling region. Only in Newtonian mechanics, which forms an extreme sheet having all the parities positive, do these two actions happen to coincide with each other. Numerical examples for dynamical tunneling among tori in the H\'enon-Heiles system and ordinary potential tunneling in a three-dimensional system are presented.

DOI
10.1103/physreva.51.4353

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A class of complex solutions to the time-independent Hamilton-Jacobi equation in the real-valued configuration space that represent multidimensional nonclassical motions such as dynamical tunneling, namely, energetically allowed but dynamically forbidden transition, as well as the ordinary tunneling are shown. We introduce a quantity called ``parity of motion'' into each coordinate in configuration space for the Hamilton-Jacobi equation and thereby construct the solutions. Positive parity induces merely ordinary classical motion, while negative parity allows nonclassical motion such as tunneling. These solutions are classified by a given set of parities, each class of which forms a sheet in the entire solution space. New canonical equations of motion are derived with which nonclassical paths are generated in each sheet. Furthermore, it is shown that each sheet is associated with two kinds of action integrals: One, which is real valued, satisfies the principle of least action, thereby generating both ordinary and tunneling trajectories, but is not a solution to the Hamilton-Jacobi equation, while the other action is a solution to the time-independent Hamilton-Jacobi equation, and is complex valued in a tunneling region. Only in Newtonian mechanics, which forms an extreme sheet having all the parities positive, do these two actions happen to coincide with each other. Numerical examples for dynamical tunneling among tori in the H'enon-Heiles system and ordinary potential tunneling in a three-dimensional system are presented.
An ordinary unambiguous integral representation for the finite propagator of a quantum system is found by starting of a privileged skeletonization of the functional action in phase space, provided by the complete solution of the Hamilton-Jacobi equation. This representation allows to regard the propagator as the sum of the contributions coming from paths where the momenta generated by the complete solution of the Hamilton-Jacobi equation are conserved -as it does happen on the classical trajectory-, but are not restricted to having the classical values associated with the boundary conditions for the original coordinates.
We apply the quasilinearization method of Bellman and Kalaba [Quasilinearization and Nonlinear Boundary-Value Problems (Elsevier, New York, 1965)] to find approximate solutions for the multidimensional quantum tunneling for separable as well as nonseparable wave equations. By introducing the idea of the complex ``semiclassical trajectory'' which is valid for the motion over and under the barrier, and which, in the proper limit, reduces to the real classical trajectory in the allowed region, we obtain an eigenvalue equation for the characteristic wave numbers. This eigenvalue equation is similar to the corresponding equation obtained from the WKB approximation and yields complex eigenvalues with negative imaginary parts. When the barrier changes very rapidly as a function of the radial distance, we can replace the concept of the semiclassical trajectory, which may not be applicable in this case, by the concept of a complex ``quantum trajectory.'' The trajectory defined either way depends on a constant of integration, and by minimizing the action with respect to this constant we can obtain the minimum escape path. The case of two-dimensional tunneling is discussed as an example of this method.
Abstract The Hamilton-Jacobi theory is the apotheosis of Lagrangian and Hamiltonian mechanics: action functions encode all of the possible trajectories of a mechanical system satisfying certain criteria. These action functions are the solutions of a nonlinear, first-order partial differential equation, called the Hamilton-Jacobi equation. The characteristic equations of this differential equation are the extended Hamilton equations. Solution of a class of mechanics problems is thus reduced to the solution of a single partial differential equation. Aside from its use as a problem-solving tool, the Hamilton-Jacobi theory has particular importance because of its close relation to the Schroedinger formulation of quantum mechanics. This chapter discusses the connection between the Hamilton-Jacobi theory and the Schroedinger formulation, the Bohm hidden variable model and Feynman path integral method that are derived from it, Hamilton’s characteristic equations, complete integrals, separation of variables, canonical transformations, general integrals, mono-energetic integrals, relativistic Hamilton-Jacobi equation, quantum Cauchy problem, quantum mechanics, and classical mechanics.
In this paper we present a method for obtaining the WKB approximation for non-separable multidimensional potentials. At its leading order one has to solve the classical Hamilton-Jacobi equation with zero energy for which a very efficient method is proposed. The essence of this method lies in the recognition that in the vicinity to the potential minimum the solution of Schrödinger equation has to approach that of coupled harmonic oscillators. Quantum corrections to the semiclassical result are then obtained very easily and to an arbitrarily high order. The method is applied to the calculation of the tunneling splitting and tunneling lifetime. We show that classical turning points are part of the dynamical problem; they could not be determined simply from looking at the form of the potential, but are obtained from the solution of the pertinent equations of motion.
Quantum trajectories in complex space in the framework of the quantum Hamilton-Jacobi formalism are investigated. For time-dependent problems, the complex quantum trajectories determined from the exact analytical wave function for the free Gaussian wave packet and the coherent state in the harmonic potential are used to demonstrate that the information transported by the particles in the complex space can be used to synthesize the time-dependent wave function on the real axis. For time-independent problems, the exact complex quantum trajectories for the Eckart potential are obtained by numerically integrating the equations of motion. The unusual structure of the total potential (the sum of the classical and the quantum potentials) for the stationary states for the Eckart potential is pointed out. The variations of the complex-valued kinetic energy, classical potential, and quantum potential along the complex quantum trajectories are analyzed. This paper not only analyzes complex quantum trajectories for time-dependent and time-independent systems but also provides a unified description for complex quantum trajectories for one-dimensional problems in the quantum Hamilton-Jacobi formalism.
In 1972, P. Pechukas [J. Chem. Phys. 57, 5577 (1972)] proposed "classical states" associated with Miller-Good transformations, semiclassical quantization, and the Hamilton-Jacobi equation. In this paper we use some of the concepts established by Pechukas and extend them to define generalized curvilinear coordinates $\stackrel{\ensuremath{\rightarrow}}{\ensuremath{\gamma}}$ associated with nonlinear dynamical systems with Hamiltonians of the form $H=T(\stackrel{\ensuremath{\rightarrow}}{\mathrm{p}})+V(\stackrel{\ensuremath{\rightarrow}}{\mathrm{q}})$. For reasons discussed in the paper we call these coordinates "nodal" coordinates. We show that a transformation to nodal coordinates is to a very good approximation dependent only on Cartesian variables. Using this approximation we demonstrate that, within the regular regime of phase space, canonical transformation to $\stackrel{\ensuremath{\rightarrow}}{\ensuremath{\gamma}}$ coordinates simplifies the analysis of the classical and quantum mechanics of dynamical systems. Our fundamental conclusions are as follows: (1) The solution of the Hamilton-Jacobi equation is separable in $\stackrel{\ensuremath{\rightarrow}}{\ensuremath{\gamma}}$ coordinates; (2) the WKB wave function ${\ensuremath{\Psi}}^{\mathrm{WKB}}$ is separable in $\stackrel{\ensuremath{\rightarrow}}{\ensuremath{\gamma}}$ coordinates; and (3) if the transformation to $\stackrel{\ensuremath{\rightarrow}}{\ensuremath{\gamma}}$ coordinates is made conformal (which we show we are allowed to do within the approximation stated above), then the Schr\"odinger equation and wave functions become separable. Finally, the concepts in this paper are discussed for systems of two degrees of freedom but can be generalized to more degrees of freedom.