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The Journal of Chemical Physics

Lanczos method for the numerical propagation of quantum densities in phase space with an application to the kicked harmonic oscillator

Go. Torres-Vega

Published May 1, 1993• 10 citations
Publisher

Abstract

A numerical propagation scheme based on dual Lanczos transformation theory is introduced for the propagation of quantum mechanical wave functions in coordinate and phase spaces. This method is applied to the numerical propagation of the coherent state moving in the kicked harmonic oscillator potential. We also make comparisons with classical analogs and we make some comments regarding the advantage of working directly in phase space.

DOI
10.1063/1.464747

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A numerical propagation scheme based on dual Lanczos transformation theory is introduced for the propagation of quantum mechanical wave functions in coordinate and phase spaces. This method is applied to the numerical propagation of the coherent state moving in the kicked harmonic oscillator potential. We also make comparisons with classical analogs and we make some comments regarding the advantage of working directly in phase space.
We present a time evolution equation that provides a novel basis for the treatment of quantum systems in phase space and for the investigation of the quantum-classical correspondence. Through the use of a generalized Husimi transform, we obtain a phase space representation of the time-dependent Schrödinger equation directly from the coordinate representation. Such an equation governs the time evolution of densities such as the Husimi density entirely in phase space, without recourse to a coordinate or momentum representation. As an application of the phase-space Schrödinger equation, we compute the eigenfunctions of the harmonic oscillator in phase space, relate these to the Husimi transform of coordinate representation eigenstates, and investigate the coherent state, its time evolution, and classical limit (ℏ→0) for the probability density generated by this state. Finally, we discuss our results as they relate to the quantum-classical correspondence, and quasiclassical trajectory simulations of quantum dynamics.
The von Neumann trace form of quantum statistical mechanics is transformed to an integral over classical phase space. Formally exact expressions for the resultant position-momentum commutation function are given. A loop expansion for wave function symmetrization is also given. The method is tested for quantum harmonic oscillators. For both the boson and fermion cases, the grand potential and the average energy obtained by numerical quadrature over classical phase space are shown to agree with the known analytic results. A mean field approximation is given which is suitable for condensed matter, and which allows the quantum statistical mechanics of interacting particles to be obtained in classical phase space.
In this paper, we solve the rigorous solutions of the stationary Schrödinger equations for the harmonic oscillator within the framework of the quantum phase-space representation established by Torres-Vega and Frederick. We obtain the phase-space eigenfunctions of the three-dimensional isotropic harmonic oscillator in rectangular and spherical coordinate systems, and discuss the relationship between the eigenfunctions of the two coordinate systems. We also extend the "Fourier-like" projection transformations of the phase-space wave function to three-dimensional systems, and obtain the eigenfunctions in position and momentum representation through the transformations of the eigenfunction in the phase-space representation.
We present a comprehensive study of semiclassical phase-space propagation in the Wigner representation, emphasizing numerical applications, in particular as an initial-value representation. Two semiclassical approximation schemes are discussed. The propagator of the Wigner function based on van Vleck's approximation replaces the Liouville propagator by a quantum spot with an oscillatory pattern reflecting the interference between pairs of classical trajectories. Employing phase-space path integration instead, caustics in the quantum spot are resolved in terms of Airy functions. We apply both to two benchmark models of nonlinear molecular potentials, the Morse oscillator and the quartic double well, to test them in standard tasks such as computing autocorrelation functions and propagating coherent states. The performance of semiclassical Wigner propagation is very good even in the presence of marked quantum effects, e.g., in coherent tunneling and in propagating Schrodinger cat states, and of classical chaos in four-dimensional phase space. We suggest options for an effective numerical implementation of our method and for integrating it in Monte-Carlo-Metropolis algorithms suitable for high-dimensional systems.
Numerical solutions of the quantum time-dependent integro-differential Schrödinger equation in a coherent state Husimi representation are investigated. Discretization leads to propagation on a grid of nonorthogonal coherent states without the need to invert an overlap matrix, with the further advantage of a sparse Hamiltonian matrix. Applications are made to the evolution of a Gaussian wave packet in a Morse potential. Propagation on a static rectangular grid is fast and accurate. Results are also presented for a moving rectangular grid, guided at its center by a mean classical path, and for a classically guided moving grid of individual coherent states taken from a Monte Carlo ensemble.