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Physical Review A

Semiclassical propagation: Phase indices and the initial-value formalism

Giuseppe Campolieti, Paul W. Brumer

Published Aug 1, 1994• 132 citations

Abstract

Initial-value phase-space integral representations for a time-dependent propagator are obtained in the coordinate and momentum representations. To do so we first derive nonuniform semiclassical propagators for the various representations, obtaining the global-time semiclassical phase indices (Maslov indices) due to caustics. Results include readily implementable general phase index formulas for any type of caustic, including cases where the Morse index theorem is inapplicable. The method of obtaining the indices is general and based simply on concatenating uniform short-time propagators which also gives rise to alternative path-integral forms. Initial-value integral representations are then derived by introducing a method of extending short-time initial-value propagator formulas to global times via a simple stationary-phase asympotoic-equivalence approach. The integrals reduce to the nonuniform semiclassical propagators within the stationary-phase approximation, are uniform about caustics, and have integrand phases which properly account for the global-time phases in terms of appropriate Maslov indices. The initial-value integrals are also consistently derived via a canonical mapping procedure on the coordinate-space path integral. Initial-value integrals for time-dependent wave-function propgation are also given. Evaluation of the initial-value integral expressions do not require trajectory root searches for propagation.

DOI: 10.1103/physreva.50.997

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Initial-value phase-space integral representations for a time-dependent propagator are obtained in the coordinate and momentum representations. To do so we first derive nonuniform semiclassical propagators for the various representations, obtaining the global-time semiclassical phase indices (Maslov indices) due to caustics. Results include readily implementable general phase index formulas for any type of caustic, including cases where the Morse index theorem is inapplicable. The method of obtaining the indices is general and based simply on concatenating uniform short-time propagators which also gives rise to alternative path-integral forms. Initial-value integral representations are then derived by introducing a method of extending short-time initial-value propagator formulas to global times via a simple stationary-phase asympotoic-equivalence approach. The integrals reduce to the nonuniform semiclassical propagators within the stationary-phase approximation, are uniform about caustics, and have integrand phases which properly account for the global-time phases in terms of appropriate Maslov indices. The initial-value integrals are also consistently derived via a canonical mapping procedure on the coordinate-space path integral. Initial-value integrals for time-dependent wave-function propgation are also given. Evaluation of the initial-value integral expressions do not require trajectory root searches for propagation.

Rather general expressions are derived which represent the semiclassical time-dependent propagator as an integral over initial conditions for classical trajectories. These allow one to propagate time-dependent wave functions without searching for special trajectories that satisfy two-time boundary conditions. In many circumstances, the integral expressions are free of singularities and provide globally valid uniform asymptotic approximations. In special cases, the expressions for the propagators are related to existing semiclassical wave function propagation techniques. More generally, the present expressions suggest a large class of other, potentially useful methods. The behavior of the integral expressions in certain limiting cases is analyzed to obtain simple formulas for the Maslov index that may be used to compute the Van Vleck propagator in a variety of representations.

Sequential stationary phase, i.e., the replacement of a multidimensional stationary phase evaluation by an ordered set of lower-dimensional stationary phase integrations, is applied to uniformly asymptotic path integral forms for the semiclassical propagator. The results are useful formulas for computing trajectory indices (generalized Maslov indices) in any quantum representation for general types of time-dependent Hamiltonians. Index connecting relations that relate the indices for the different representations are also obtained. We also demonstrate a general canonical structure for the semiclassical phase indices that arises naturally through the application of sequential stationary phase. \textcopyright{} 1996 The American Physical Society.

Using phase-space complexification, an Initial Value Representation (IVR) for the semiclassical propagator in position space is obtained as a composition of inverse Segal-Bargmann (S-B) transforms of the semiclassical coherent state propagator. The result is shown to be free of caustic singularities and identical to the Herman-Kluk (H-K) propagator, found ubiquitously in physical and chemical applications. We contrast the theoretical aspects of this particular IVR with the van Vleck-Gutzwiller (vV-G) propagator and one of its IVRs, often employed in order to evade the non-linear "root-search" for trajectories required by vV-G. We demonstrate that bypassing the root-search comes at the price of serious numerical instability for all IVRs except the H-K propagator. We back up our theoretical arguments with comprehensive numerical calculations performed using the homogeneous Kerr system, about which we also unveil some unexpected new phenomena, namely: (1) the observation of a clear mark of half the Ehrenfest's time in semiclassical dynamics; and (2) the accumulation of trajectories around caustics as a function of increasing time (dubbed "caustic stickiness"). We expect these phenomena to be more general than for the Kerr system alone.

In this work, we derived a semiclassical approximation for the matrix elements of a quantum propagator in coherent states (CS) basis that avoids complex trajectories; it only involves real ones. For that purpose, we used the symplectically invariant semiclassical Weyl propagator obtained by performing a stationary phase approximation (SPA) for the path integral in the Weyl representation. After that, for the transformation to CS representation SPA is avoided; instead a quadratic expansion of the complex exponent is used. This procedure also allows us to express the semiclassical CS propagator uniquely in terms of the classical evolution of the initial point without the need of any root search typical of van Vleck--Gutzwiller-based propagators. For the case of chaotic Hamiltonian systems, the explicit time dependence of the CS propagator has been obtained. The comparison with a realistic chaotic system that derives from a quadratic Hamiltonian, the cat map, reveals that the expression here derived is exact up to quadratic Hamiltonian systems.