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The Journal of Chemical Physics

Chebyshev scheme for the propagation of quantum wave functions in phase space

Go. Torres-Vega

Published Aug 1, 1993• 10 citations
Publisher

Abstract

The propagation scheme based on the Chebyshev polynomial expansion of evolution operators is adapted for use in the propagation of quantum mechanical wave functions in phase space. This shows, once more, that one can do true quantum mechanics in phase space, in a similar way as it is done in abstract and coordinate or momentum spaces.
DOI
10.1063/1.465299

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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.
This paper deals with certain aspects of the phase-space formulation of quantum mechanics. Noting the ambiguities involved in quantizing the classical phase-space dynamics, a generalized quantum-mechanical phase space is introduced in terms of eigenvalues of two mutually incompatible complete sets of operators. General definitions are given for the phase-space distribution function corresponding to a given abstract state of the system and the phase-space function for an arbitrary operator. Our formulation goes over to the Wigner formulation when the complete sets correspond to position and momentum operators in Cartesian coordinates. Explicit examples are discussed with use of action-angle and polar coordinates for simple one-, two-, and three-dimensional systems. Symmetry changes in phase space are discussed by applying Gel'fand-Levitan transformations and it is shown that, in general, the degeneracies of motion in phase space are not reflected in the energy eigenvalues.
We develop a paradigm for building quantum models in the orthonormal space of Chebyshev polynomials. We show how to encode data into quantum states with amplitudes being Chebyshev polynomials with degree growing exponentially in the system size. Similar to the quantum Fourier transform which maps computational basis space into the phase (Fourier) basis, we describe the quantum circuit for the mapping between computational and Chebyshev spaces. We propose an embedding circuit for generating the orthonormal Chebyshev basis of exponential capacity, represented by a continuously-parameterized shallow isometry. This enables automatic quantum model differentiation, and opens a route to solving stochastic differential equations. We apply the developed paradigm to generative modeling from physically- and financially-motivated distributions, and use the quantum Chebyshev transform for efficient sampling of these distributions in extended computational basis.
Localization of relativistic particles have been of great research interests over many decades. We investigate the time evolution of the Gaussian wave packets governed by the one dimensional Dirac equation. For the free Dirac equation, we obtain the evolution profiles analytically in many approximation regimes, and numerical simulations consistent with other numerical schemes. Interesting behaviors such as Zitterbewegung and Klein paradox are exhibited. In particular, the dispersion rate as a function of mass is calculated, and it yields an interesting result that super-massive and massless particles both exhibit no dispersion in free space. For the Dirac equation with random potential or mass, we employ the Chebyshev polynomials expansion of the propagator operator to numerically investigate the probability profiles of the displacement distribution when the potential or mass is uniformly distributed. We observe that the widths of the Gaussian wave packets decrease approximately with the power law of order o(s−ν)o(s^{-ν})o(s−ν) with $\frac{1}{2}