We compare the dynamics of quantum wave packets with the dynamics of classical trajectory ensembles. The wave packets are Gaussian with expectation values of position and momenta which centers them in phase space. The classical trajectory ensembles are generated directly from the quantum wave packets via the Wigner transform. Quantum and classical dynamics are then compared using several quantum measures and the analogous classical ones derived from the Wigner equivalent formalism. Comparisons are made for several model potentials and it is found that there is generally excellent classical–quantum correspondence except for certain specific cases of tunneling and interference. In general, this correspondence is also very good in regions of phase space where there is classical chaos.
We compare the dynamics of quantum wave packets with the dynamics of classical trajectory ensembles. The wave packets are Gaussian with expectation values of position and momenta which centers them in phase space. The classical trajectory ensembles are generated directly from the quantum wave packets via the Wigner transform. Quantum and classical dynamics are then compared using several quantum measures and the analogous classical ones derived from the Wigner equivalent formalism. Comparisons are made for several model potentials and it is found that there is generally excellent classical–quantum correspondence except for certain specific cases of tunneling and interference. In general, this correspondence is also very good in regions of phase space where there is classical chaos.
In this paper we consider some of the consequences of classical stochasticity phenomena in the quantum mechanical Henon–Heiles and Barbanis systems. To explore classical–quantum analogies we have introduced a quantum mechanical phase space based on the coherent state representation. Quantum Poincaré maps (QPMs) were constructed from contour plots of the stationary phase-space densities. We have observed a correlation between the topological features of a QPM at an eigenenergy E and the sensitivity ‖dE/dε‖ of that energy to the strength ε of the nonlinear coupling. States with extreme values of ‖dE/dε‖, corresponding to both high and to low values of ‖dE/dε‖, show regular regions in the quantum phase space, while states with intermediate values of ‖dE/dε‖ span large parts of the quantum phase-space regions. These general features of the QPMs apply for almost each energy multiplet, and no qualitative change in the character of the QPMs was observed above the classical critical energy Ec for the stochastic transition. To investigate the quantum analog of classical trajectories, we have studied the dynamics of initially coherent Gaussian wave packets. We have discovered two limiting types of time evolution of intially coherent wave packets, which exhibit quasiperiodic time evolution or rapid dephasing. Quasiperiodic quantum dynamics is analogous to quasiperiodic classical trajectory dynamics, while rapid dephasing of the wave packet reflects the effects of spreading of the wave packet or/and stochastic classical dynamics. We were able to establish a correspondence between the topology of the quantum phase-space density and the wave packet dynamics. Quasiperiodic time evolution and rapid dephasing are exhibited by wave packets initially located in the regular and in the irregular regions of the quantum phase space, respectively.
The evolution of wave packets under the influence of a Hénon–Heiles potential has been investigated by direct numerical solution of the time-dependent Schrödinger equation. Coherent state Gaussians with a variety of mean positions and momenta were selected as initial wave functions. Three types of diagnostics were used to identify chaotic behavior, namely, phase space trajectories computed from the expected values of coordinates and momenta, the correlation function P(t)=‖〈ψ(0)‖ψ(t)〉‖2, and the uncertainty product or phase space volume V(t)=ΔxΔyΔpxΔpy. The three approaches lead to a consistent interpretation of the system’s behavior, which tends to become more chaotic as the energy expectation value of the wave packet increases. The behavior of the corresponding classical system, however, is not a reliable guide to regular or chaotic behavior in the quantum mechanical system.
Variational Gaussian wave-packet dynamics is usually obtained by restricting quantum evolution to Gaussian wave packets. We instead construct finite-N dynamics for a labeled bundle of classical trajectories under a constraint fixing the symplectic-area scale of its covariance. At finite N, the bundle itself is the dynamical state: it may be non-Gaussian, and the potential force on each trajectory is evaluated from the full potential without a local harmonic approximation. For sequences whose initial empirical distributions approach a smooth Gaussian density as N→∞, the limiting relative motion becomes linear and preserves Gaussianity. With the area scale set to ℏ/2, the limiting centroid and width equations coincide with those of the Gaussian time-dependent variational principle, and the limiting phase-space density coincides with the corresponding Gaussian Wigner density for matched initial data. Here N counts trajectories, not orders in a Moyal or ℏ expansion. This phase-space correspondence reveals two complementary constructions of the same Gaussian dynamics: a variational reduction of quantum evolution and the Gaussian large-N limit of a constrained classical trajectory bundle.
In this paper we develop a new approach to semiclassical dynamics which exploits the fact that extended wavefunctions for heavy particles (or particles in harmonic potentials) may be decomposed into time−dependent wave packets, which spread minimally and which execute classical or nearly classical trajectories. A Gaussian form for the wave packets is assumed and equations of motion are derived for the parameters characterizing the Gaussians. If the potential (which may be nonseparable in many coordinates) is expanded in a Taylor series about the instantaneous center of the (many−particle) wave packet, and up to quadratic terms are kept, we find the classical parameters of the wave packet (positions, momenta) obey Hamilton’s equation of motion. Quantum parameters (wave packet spread, phase factor, correlation terms, etc.) obey similar first order quantum equations. The center of the wave packet is shown to acquire a phase equal to the action integral along the classical path. State−specific quantum information is obtained from the wave packet trajectories by use of the superposition principle and projection techniques. Successful numerical application is made to the collinear He + H2 system widely used as a test case. Classically forbidden transitions are accounted for and obtained in the same manner as the classically allowed transitions; turning points present no difficulties and flux is very nearly conserved.
In this paper, we describe a new method for simulating quantum processes using classical-like molecular dynamics. The approach is based on solving the quantum Liouville equation in the Wigner representation using ensembles of classical trajectories in phase space. The nonlocality of quantum mechanics is incorporated in the trajectory representation as nonclassical interactions between the members of the ensemble, leading to an entanglement of their evolution. The statistical independence of the individual trajectories making up an ensemble in the classical limit is lost when quantum effects are included, and the entire state of the system must be propagated as a unified whole. We develop the formalism and its numerical implementation, and illustrate its application on two model problems of quantum mechanical tunneling: escape from a metastable well and wave packet penetration of the Eckhart barrier.
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.