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arXiv:physics/9811047 · Journal of Physics A Mathematical and General

Mixed Weyl symbol calculus and spectral line shape theory

T. A. Osborn, M. F. Kondrat’eva, George C. Tabisz, B. R. McQuarrie

Published Jan 1, 1999• 10 citations
arXivHTMLPDF

Abstract

A new and computationally viable full quantum version of line shape theory is obtained in terms of a mixed Weyl symbol calculus. The basic ingredient in the collision-broadened line shape theory is the time-dependent dipole autocorrelation function of the radiator-perturber system. The observed spectral intensity is the Fourier transform of this correlation function. A modified form of the Wigner-Weyl isomorphism between quantum operators and phase space functions (Weyl symbols) is introduced in order to describe the quantum structure of this system. This modification uses a partial Wigner transform in which the radiator-perturber relative motion degrees of freedom are transformed into a phase space dependence, while operators associated with the internal molecular degrees of freedom are kept in their original Hilbert space form. The result of this partial Wigner transform is called a mixed Weyl symbol. The star product, Moyal bracket and asymptotic expansions native to the mixed Weyl symbol calculus are determined. The correlation function is represented as the phase space integral of the product of two mixed symbols: one corresponding to the initial configuration of the system, the other being its time evolving dynamical value. There are, in this approach, two semiclassical expansions - one associated with the perturber scattering process, the other with the mixed symbol star product. These approximations are used in combination to obtain representations of the autocorrelation that are sufficiently simple to allow numerical calculation. The leading O( 0 ) approximation recovers the standard classical path approximation for line shapes. The higher-order O( 1 ) corrections arise from the noncommutative nature of the star product.

DOI
10.1088/0305-4470/32/22/315

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A new and computationally viable full quantum version of line shape theory is obtained in terms of a mixed Weyl symbol calculus. The basic ingredient in the collision-broadened line shape theory is the time-dependent dipole autocorrelation function of the radiator-perturber system. The observed spectral intensity is the Fourier transform of this correlation function. A modified form of the Wigner-Weyl isomorphism between quantum operators and phase space functions (Weyl symbols) is introduced in order to describe the quantum structure of this system. This modification uses a partial Wigner transform in which the radiator-perturber relative motion degrees of freedom are transformed into a phase space dependence, while operators associated with the internal molecular degrees of freedom are kept in their original Hilbert space form. The result of this partial Wigner transform is called a mixed Weyl symbol. The star product, Moyal bracket and asymptotic expansions native to the mixed Weyl symbol calculus are determined. The correlation function is represented as the phase space integral of the product of two mixed symbols: one corresponding to the initial configuration of the system, the other being its time evolving dynamical value. There are, in this approach, two semiclassical expansions - one associated with the perturber scattering process, the other with the mixed symbol star product. These approximations are used in combination to obtain representations of the autocorrelation that are sufficiently simple to allow numerical calculation. The leading O( 0 ) approximation recovers the standard classical path approximation for line shapes. The higher-order O( 1 ) corrections arise from the noncommutative nature of the star product.
The Moyal description of quantum mechanics, based on the Wigner-Weyl isomorphism between operators and symbols, provides a comprehensive phase space representation of dynamics. The Weyl symbol image of the Heisenberg picture evolution operator is regular in ħ and so presents a preferred foundation for semiclassical analysis. Its semiclassical expansion "coefficients," acting on symbols that represent observables, are simple, globally defined (phase space) differential operators constructed in terms of the classical flow. The first of two presented methods introduces a cluster-graph expansion for the symbol of an exponentiated operator, which extends Groenewold′s formula for the Weyl product of two symbols and has ħ as its natural small parameter. This Poisson bracket based cluster expansion determines the Jacobi equations for the semiclassical expansion of "quantum trajectories." Their Green function solutions construct the regular ħ ⇓ 0 asymptotic series for the Heisenberg-Weyl evolution map. The second method directly substitutes such a series into the Moyal equation of motion and determines the ħ coefficients recursively. In contrast to the WKB approximation for propagators, the Heisenberg-Weyl description of evolution involves no essential singularity in ħ, no Hamilton-Jacobi equation to solve for the action, and no multiple trajectories, caustics, or Maslov indices.
The Moyal formalism utilizes the Wigner transform and associated Weyl calculus to define a phase-space representation of quantum mechanics. In this context, the Weyl symbol image of the Heisenberg evolution operator admits a generic semiclassical expansion that is based on classical transport and related $O({\ensuremath{\Elzxh}}^{2})$ quantum corrections. For two atom systems with a mutual pair interaction described by a spherically symmetric potential, the predictive power and convergence properties of this semiclassical expansion are investigated via numerical calculation. The rotational invariance and tensor structure present are used to simplify the semiclassical dynamics to the point where numerical computation in the six-dimensional phase space is feasible. For a variety of initial Gaussian wave functions and a selection of different observables, the $O({\ensuremath{\Elzxh}}^{0})$ and $O({\ensuremath{\Elzxh}}^{2})$ approximations for time dependent expectation values are determined. The interactions used are the Lennard-Jones potentials, which model helium, neon, and argon. The numerical results obtained provide a first demonstration of the practicality and usefulness of Moyal quantum mechanics in the analysis of realistic atomic systems.
Abstract The trace of an arbitrary product of quantum operators with the density operator is rendered as a multiple phase space integral of the product of their Weyl symbols with the Wigner function. Interspersing the factors with various evolution operators, one obtains an evolving correlation. The kernel for the matching multiple integral that evolves within the Weyl representation is identified with the trace of a single compound unitary operator. Its evaluation within a semiclassical approximation then becomes a sum over the periodic trajectories of the corresponding classical compound canonical transformation. The search for periodic trajectories can be bypassed by an exactly equivalent initial value scheme, which involves a change of integration variable and a reduced compound unitary operator. Restriction of all the operators to observables with smooth non-oscillatory Weyl symbols leads naturally to classical evolution within a single phase space integral, if each observable undergoes independent Heisenberg evolution. The linear response function for infrared spectroscopy provides an example depending on a double phase space integral. This is compared to an alternative scheme that employs the widely used Herman-Kluk propagator.
Among the equivalent formulations of quantum mechanics, Heisenberg's matrix mechanics and quantum theory, based on the Schrödinger wave equation, are the most technically advanced.Since the advent of quantum mechanics, these two schemes have provided the mathematical tools and the primary basis for the description of quantum phenomena.The path integral method developed by Dirac and Feynman has important advantages in the quantisation of gauge theories.We discuss here the formulation of quantum mechanics in phase space, known as deformation quantisation.Deformation quantisation uses the Wigner-Weyl association rule (Weyl, 1927(Weyl, , 1929(Weyl, , 1931;;Wigner, 1932) to establish a one-to-one correspondence between the functions in the phase space and the operators in the Hilbert space.Wigner's function appears as the Weyl symbol of the density matrix.A consistent dynamical description of the systems with the help of the Wigner function leads to deformation quantization.A useful formulation of the Wigner-Weyl association rule was proposed by Groenewold (1946) andStratonovich (1957).Groenewold introduced a non-commutative associative -product (star-product) of the functions in the phase space (Groenewold, 1946).The evolution of the quantum systems is determined by the antisymmetric part of the -product (Groenewold, 1946;Moyal, 1949), known as the Moyal bracket.The Moyal bracket represents the quantum deformation of the Poisson bracket.Deformation quantisation preserves many features of classical Hamiltonian dynamics.The formulation of deformation quantisation is based on the Wigner function and the Moyal bracket (i.e., the -product).The Wigner-Weyl association rule is necessary to prove the equivalence of deformation quantisation and the standard formalisms of quantum mechanics.Extensive literature has reported on the formulation of quantum mechanics in the phase space and the -product.We refer the reader to excellent reviews by Bayen et al. (1978a, 1978b), Carruthers & Zachariasen (1983), Balazs & Jennings (1984), Hillery et al. (1983), Karasev & Maslov (1991), and Osborn & Molzahn (1995), where one may find additional references.Wigner's function, as a fundamental object of deformation quantisation, has numerous applications in many-body physics, kinetic theory, collision theory, and quantum chemistry.Transport models, originally created to simulate chemical reactions, have been modified and are widely used to describe heavy-ion collisions.www.intechopen.comSome Applications of Quantum Mechanics 68 Deformation quantisation does not have many recognised successful applications in quantum theory.Recently, attempts have been made to use specific properties of the formalism to investigate semiclassical expansion (Osborn & Molzahn, 1995;McQuarrie et al., 1998) and to calculate the determinants of one-loop operators in field theory (Pletnev & Banin, 1999;Banin et al., 2001) and the high-order corrections to the Bohr-Sommerfeld quantisation rule (Gracia-Saz, 2004;Cargo et al., 2005).Potential applications of deformation quantisation in transport models are presented in this review.Transport models for heavy-ion physics are designed for phenomenological descriptions of the complex dynamics of nuclear collisions.Several types of advanced transport models are based on the Boltzmann-Uhlenbeck-Ueling equations (BUU) (Blaettel et al., 1993), (relativistic) quantum molecular dynamics (QMD/RQMD) (Sorge et al., 1989;Aichelin, 1991;Faessler, 1992), or antisymmetrised molecular dynamics (AQMD) (Feldmeier & Schnack, 1997).These approaches have the correct classical limit and they contain special plug-ins and quantum-mechanical attributes, such as Pauli blocking for binary collisions of fermions.Numerical solutions are implemented through the distribution of test particles (BUU) or centroids of wave packets (QMD, AQMD) for classical trajectories in the phase space.For AQMD, the wave packets are antisymmetrised in their parameters.The transport models provide a solid basis for a phenomenological description of a variety of complex nuclear collisions phenomena.However, quantum coherence effects and non-localities are beyond the scope of these models.The internal consistencies of the approximations in the models remain a subject of debate, promoting further developments (see, for example, papers by Kohler (1995) andFeldmeier &Schnack (1997) and references therein).The most striking feature of the transport models is the depiction of the trajectories in the phase space, which are test particles or centroids of wave packets.The evolution of the system of classical particles can be calculated using standard programs to solve first-order ordinary differential equations (ODEs).At the same time, the evolution of wave functions of many-body systems is a field-theoretic problem with an infinite number of degrees of freedom that cannot be solved either analytically or numerically.Any simulation of many-body quantum dynamics must be based on a concept of trajectories, which is the only attribute allowing access to an approximate description of complex quantum systems.The concept of phase-space trajectories arises naturally in the formalism of deformation quantisation through the Wigner transformation of the operators of the canonical coordinates and momenta in the Heisenberg representation.These trajectories satisfy the quantum version of Hamilton's equations (Osborn & Molzahn, 1995;Krivoruchenko & Faessler, 2006b) and are the characteristics by which the time-dependent Weyl's symbols for the other operators can be determined (Krivoruchenko & Faessler, 2006b;Krivoruchenko et al., 2006c Krivoruchenko et al., , 2007)).In the classical limit, quantum characteristics reduce to classical trajectories.Knowledge of the quantum phase flow, i.e., the quantum trajectories, is equivalent to a complete knowledge of the quantum dynamics.In this chapter, we provide an introduction to deformation quantisation and demonstrate the usefulness of the formalism in solving the evolution problem for many-body systems in terms of semiclassical expansion.We show that, in any fixed order of expansion over the Planck's constant, the evolution problem can be reduced to a statistical-mechanics problem of calculating an ensemble of quantum characteristics in the phase space and their Jacobi fields.In comparison with the corresponding rules of classical statistical mechanics, the rules for computing the probabilities and time-dependent averages of observables are www.intechopen.com
In quantum mechanics, systems can be described in phase space in terms of the Wigner function and star-product operation. Quantum characteristics, which appear in the Heisenberg picture as the Weyl's symbols of operators of canonical coordinates and momenta, can be used to solve evolution equations for symbols of other operators acting in the Hilbert space. To any fixed order in the Planck's constant, many-body potential scattering problem simplifies to a statistical-mechanical problem of computing an ensemble of quantum characteristics and their derivatives with respect to initial canonical coordinates and momenta. The reduction to a system of ordinary differential equations pertains rigorously at any fixed order in hbar\\hbarhbar. We present semiclassical expansion of quantum characteristics for many-body scattering problem and provide tools for calculation of average values of time-dependent physical observables. The method of quantum characteristics admits the consistent incorporation of specific quantum effects, such as non-locality and coherence in propagation of particles, into semiclassical transport models.
A normal form transformation is carried out on one-dimensional quantum Hamiltonians that transforms them into functions of the quantum harmonic oscillator. The method works with the Weyl transform (or 'symbol') of the Hamiltonian. The Moyal star product is used to carry out the normal form transformation at the level of symbols. Diagrammatic techniques are developed for handling the expressions that result from higher order terms in the Moyal series. Once the normal form is achieved, the Bohr–Sommerfeld formula for the eigenvalues, including higher order corrections, follows easily.