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The Journal of Chemical Physics

Semiclassical quantization and extraction of eigenfunctions using arbitrary trajectories

N. De Leon, Eric J. Heller

Published Mar 15, 1983• 158 citations
Publisher

Abstract

We present in this paper a coordinate independent semiclassical quantization method. We demonstrate that in order to extract accurate eigenvalues and eigenfunctions the trajectory does not necessarily have to reside on the quantizing torus, rather, one can use information obtained on arbitrary tori. Because the method is coordinate independent, no difficulty is encountered in quantizing within classical resonance zones. Furthermore, nearby eigenstates and eigenvalues (nearby in action space) may be extracted from the same trajectory—this is especially convenient when the density of states becomes large.

DOI
10.1063/1.445126

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We present in this paper a coordinate independent semiclassical quantization method. We demonstrate that in order to extract accurate eigenvalues and eigenfunctions the trajectory does not necessarily have to reside on the quantizing torus, rather, one can use information obtained on arbitrary tori. Because the method is coordinate independent, no difficulty is encountered in quantizing within classical resonance zones. Furthermore, nearby eigenstates and eigenvalues (nearby in action space) may be extracted from the same trajectory—this is especially convenient when the density of states becomes large.
A new technique is developed to generate semiclassical wave functions. The method uses only information already available from a standard semiclassical quantization of a system. Linear superpositions of Gaussian coherent states that lie along quantizing classical trajectories are used, with phases given by the action integrals plus a Maslov-type correction. Wave functions generated in this way suffer from none of the problems with caustics that primitive semiclassical wave functions encounter. The semiclassical wave functions are convenient for subsequent use in applications, e.g., molecular spectra. By generating wave functions for several simple systems, we show that under most circumstances these wave functions are very accurate approximations to the true quantum states.
This paper reports a method to build a semiclassical wave function corresponding to an invariant torus satisfying Einstein-Brillouin-Keller quantization conditions. Instead of calculating the stability matrix of the trajectory at each step, as in the standard method of Keller [Ann. Phys. (N.Y.) 4, 180 (1958)] or the modification of Maslov and Fedoriuk [Semiclassical Approximations in Quantum Mechanics (Reidel, Dordrecht, 1981)], we use the actual density of the trajectory, calculated by running the trajectory and counting passages through cells in coordinate space. The method is tested for a system of coupled Morse oscillators, and found to be comparable in accuracy to the standard method. It may be more useful than the standard method for testing ideas for semiclassical quantization in the chaotic regime.
A method for Einstein-Brillouin-Keller (EBK) semiclassical wave functions is applied to the case where the quantizing torus is close to a chain of resonance islands, and standard EBK wave functions are distorted by the resonance islands. The method tested here is a modification of a recent ``direct trajectory'' implementation of the standard EBK method. The phase factor of the semiclassical wave function is obtained exactly as by Yang and Kellman [Phys. Rev. A 62, 022105 (2000); 65, 034103 (2002)], by running a single trajectory on the quantizing torus. However, rather than obtaining the amplitude factor from this trajectory, the method here uses an ensemble of trajectories uniformly distributed in a region enclosing an area \ensuremath{\Elzxh} around the torus. The agreement between the resulting semiclassical wave function and the quantum wave function is excellent.
The semiclassical method based on the Einstein-Brillouin-Keller quantization of invariant phase-space tori and the hypothesis of adiabatic invariance of classical action variables is applied in the calculation of highly excited energy levels of two-dimensional coupled oscillator systems. The results obtained are in good agreement with quantum-mechanical calculations even in the regions where the corresponding classical dynamics becomes apparently irregular. General limitations of the method are discussed.
The formulation of a general strategy for implementing semiclassical quantization using the adiabatic-switching method, presented in the preceding paper for two-dimensional systems, is generalized to multidimensional systems. The method is shown to produce accurate semiclassical eigenvalues for the realistic polynomial potential describing SO2{\mathrm{SO}}_{2}SO2​ as well as for model potentials for other multidimensional systems. The results are compared with semiclassical results obtained with use of other methods.