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Physical Review Letters

Numerical method for the propagation of quantum-mechanical wave functions in phase space

Go. Torres-Vega, John H. Frederick

Published Nov 4, 1991• 26 citations
Publisher

Abstract

A recently proposed phase-space representation for quantum mechanics provides a formal means for investigating the correspondence between classical and quantum mechanics. To explore the implications of this new representation, we introduce a numerical method for propagating an initial wave function directly in phase space. We illustrate the usefulness of the proposed method by analyzing two simple quantum-mechanical systems in phase space.

DOI
10.1103/physrevlett.67.2601

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A recently proposed phase-space representation for quantum mechanics provides a formal means for investigating the correspondence between classical and quantum mechanics. To explore the implications of this new representation, we introduce a numerical method for propagating an initial wave function directly in phase space. We illustrate the usefulness of the proposed method by analyzing two simple quantum-mechanical systems in phase space.
A quantum mechanical representation suitable for studying the time evolution of quantum densities in phase space is proposed and examined in detail. This representation on ℒ2 (2) phase space is based on definitions of the operators P̂ and Q̂ in phase space that satisfy various correspondences for the Liouville equation in classical and quantum phase space, as well as quantum position and momentum ℒ2 (1) spaces. The definitions presented here, P̂=p/2−iℏ∂/∂q and Q̂=q/2+iℏ∂/∂p, are related to definitions that have been recently proposed [J. Chem. Phys. 93, 8862 (1990)]. The resulting quantum phase space representation shares many of the mathematical properties of usual representations in coordinate and momentum spaces. Within this representation, time evolution equations for complex-valued functions (wave functions) and their square magnitudes (distribution functions) are derived, and it is shown that the coordinate and momentum space time evolution equations can be recovered by a simple Fourier projection. The phase space quantum probability conservation equation obtained is a good illustration of the quantization rule that requires one to replace the classical Poisson bracket between the Hamiltonian and the probability density with the quantum commutator between the corresponding operators. The possible classical analogs to quantum probabilities densities are also considered and some of the present results are illustrated for the dynamics of the coherent state.
In this article we argue that the state-vector phase-space representation recently proposed by Torres-Vega and co-workers [introduced in J. Chem. Phys. 98, 3103 (1993)] coincides with the totality of coherent-state representations for the Heisenberg-Weyl group. This fact leads to ambiguities when one wants to solve the stationary Schrödinger equation in phase space and we devise two schemes for the removal of these ambiguities. The physical interpretation of the phase-space wave functions is discussed and a procedure for computing expectation values as integrals over phase space is presented. Our formal points are illustrated by two examples.
We develop a phase space formulation of quantum mechanics based on unitary irreducible representations of classical phase spaces. We use a quantum action functional to derive the basic equations. In principle, our formulation is equivalent to the Hilbert space formulation. However, the former allows for consistent truncations to reduced phase spaces in which approximate quantum motions can be derived. We predict that our approach can be very useful in the domain of quantum cosmology and therefore, we use the cosmological phase spaces to establish the basic equations of the new formalism.
The general, N state matrix representation of the time-dependent Schrödinger equation is equivalent to an N degree of freedom classical Hamiltonian system. We describe how classical mechanical methods and ideas can be applied towards understanding and modeling exact quantum dynamics. Two applications are presented. First, we illustrate how qualitative insights may be gained by treating the two state problem with a time-dependent coupling. In the case of periodic coupling, Poincaré surfaces of section are used to view the quantum dynamics, and features such as the Floquet modes take on interesting interpretations. The second application illustrates computational implications by showing how Liouville’s theorem, or more generally the symplectic nature of classical Hamiltonian dynamics, provides a new perspective for carrying out numerical wave packet propagation. We show how certain simple and explicit symplectic integrators can be used to numerically propagate wave packets. The approach is illustrated with an application to the problem of a diatomic molecule interacting with a laser, although it and related approaches may be useful for describing a variety of problems.