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Bulletin of the American Physical Society

Classical-quantum correspondence for chaotic motion

Eric J. Heller

Published May 1, 1993• 0 citations
OpenAlex

Abstract

We examine semiclassical propagation of nonstationary states. The fundamental object is the 1928 time dependent Van Vleck semiclassical Green`s function, as modified by Gutzwiller in 1967. This direct approach to semiclassical quantum mechanics has received very little attention over the years. The problems of evaluating the Green`s function (finding all trajectories which go from x{prime} to x in time t, for every x, x{prime}, and t sounds foreboding) and the development of caustics at an alarming rate in chaotic systems, may have suppressed its use. We have developed several strategies for evaluating it efficiently, including for chaotic dynamics. We found it can be used to accurately propagate smooth wave functions in spite of the caustics. The smooth wave function has the effect of strongly damping the caustics and leaving an accurate propagated state. Moreover many of the contributions to the semiclassical amplitude are legal, and allow a much longer time scale for breakdown of the semiclassical propagation than had previously been thought. This has allowed us to extract accurate spectra and eigenstates for chaotic dynamics in the stadium billiard and to calculate a complete molecular electronic absorption spectrum for two nonlinearly interacting vibrational modes, including line intensities and positions, usingmore » only classical trajectory input.« less

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We examine semiclassical propagation of nonstationary states. The fundamental object is the 1928 time dependent Van Vleck semiclassical Greens function, as modified by Gutzwiller in 1967. This direct approach to semiclassical quantum mechanics has received very little attention over the years. The problems of evaluating the Greens function (finding all trajectories which go from x{prime} to x in time t, for every x, x{prime}, and t sounds foreboding) and the development of caustics at an alarming rate in chaotic systems, may have suppressed its use. We have developed several strategies for evaluating it efficiently, including for chaotic dynamics. We found it can be used to accurately propagate smooth wave functions in spite of the caustics. The smooth wave function has the effect of strongly damping the caustics and leaving an accurate propagated state. Moreover many of the contributions to the semiclassical amplitude are legal, and allow a much longer time scale for breakdown of the semiclassical propagation than had previously been thought. This has allowed us to extract accurate spectra and eigenstates for chaotic dynamics in the stadium billiard and to calculate a complete molecular electronic absorption spectrum for two nonlinearly interacting vibrational modes, including line intensities and positions, usingmore » only classical trajectory input.« less
Chaos introduces essential complications into semiclassical mechanics and the conventional wisdom maintains that the semiclassical time-dependent Green's function fails to describe the quantum dynamics once the underlying chaos has had time to develop much finer structure than a quantum cell (h). We develop a method to evaluate the semiclassical approximation and test it for the first time under these circumstances. The comparison of the quantum and semiclassical dynamics of the stadium billiard shows remarkable agreement despite the very intricate underlying classical dynamics.
The mechanism of semiclassical quantization is examined in detail. We found an important role of destructive interference in building quantum spectrum. Based on this analysis, we propose an efficient method to calculate the semiclassical spectrum. This method is particularly promising in multidimensional chaotic systems and also very useful to identify which trajectories dominate a quantum spectrum. We numerically examine this method by applying to a two-dimensional chaotic system and show an illustrative example of identifying such a dominant trajectory that corresponds to an eigenstate.
A new semiclassical approach that constructs the full semiclassical Green’s function propagation of any initial wave function directly from an ensemble of real trajectories, without root searching, is presented. Each trajectory controls a cell of initial conditions in phase space, but the cell area is not constrained by Planck’s constant. The method is shown to be accurate for rather long times in anharmonic oscillators, indicating the semiclassical time-dependent Green’s function is clearly worthy of more study. The evolution of wave functions in anharmonic potentials is examined and a spectrum from the semiclassical correlation function is calculated, comparing with exact fast Fourier transform results.
The relationship between the diverging of classical trajectories in chaotic many-body systems, the spreading of quantum wave packets, and the validity and use of classical molecular dynamics is explored. This analysis, which is based on the semiclassical description of wave function propagation in terms of a weighted integration over a traveling fixed width coherent state basis, suggests that the exponential divergence of nearby classical trajectories in chaotic many-body systems should result in the rapid delocalization of an initially localized quantum wave packet describing the state of the system. Thus the justification for the use of classical molecular dynamics procedures for these supposedly classical systems cannot be based on the picture of the system wave function remaining localized as its center follows a nearly classical trajectory. The quantum evolution of the system density, on the other hand, requires two propagators, and each of these propagators is represented as an integration over trajectories in the semiclassical picture. The interference between the contributions from these two integrations over classical trajectories focuses the analysis on the most important points in this trajectory pair space, which are shown to occur when both trajectories in the pair are the same. Given reasonable assumptions for the initial density for a system that is expected to be well described by classical molecular dynamics, and given an appropriate choice for the width of the coherent state basis which is employed in the semiclassical description, it is shown that the semiclassical expressions for time dependent observables and correlation functions reduce the purely classical expressions, despite the fact that an initially localized wave packet would rapidly delocalize for the same system.