A new semiclassical theory is formulated by introducing a new distribution function to be propagated in phase space. Primarily this theory is intended to describe molecular collisions such as reactive scattering, but is also applicable to intramolecular processes including bound state problems. This new distribution function is a kind of characteristic function in the terminology of the phase-space-quantum theory developed by Weyl, Wigner, Moyal and others, and is called a dynamical characteristic function (DCF). The equation of motion and some properties of the DCF are presented. The essential feature of our theory is that the semiclassical DCF can be propagated using classical trajectories. This distribution function carried information not only on the density, but also on the phase (action integral). In this sense this theory can be regarded as a kind of phase-space-path-integral formalism. The semiclassical approximation is analyzed from the viewpoint of path integrals. The Wigner distribution function is also discussed in the context of our analysis. As a theoretical application, the semiclassical DCF is shown to reproduce the expression of the periodic orbit theory for bound states. Also, as a simple numerical application, a propagation of the DCF on a nonquadratic (Morse) potential is presented.
We begin with a presentation of the Schwinger variational principle in quantum mechanics. In the second part, after a re-assessment of the problem of motion in quantum mechanics, it is shown that the Green kernel, which represents the probability amplitude of finding a particle in space at a given time, once its location at another time is known, can be represented by a sum over ‘space–time paths’. According to this interpretation, one integrates the exponential of i times the classical action divided by ħ, with a (formal) measure over all space–time paths matching the initial location x i at time t i and the final location x f at time t f . Such a way of evaluating the Green kernel is applied to any quadratic Lagrangian for a generic quantum system including, in particular, the harmonic oscillator and the free particle. Lastly, we outline a formalism which involves ordinary functions of commuting variables, and exactly reproduces ordinary quantum mechanics. It works with a phase space endowed with commuting coordinates, so that one is dealing with quantum mechanics in phase space. The Schwinger formulation of quantum dynamics In both the Schrödinger formulation in terms of wave functions (with associated state vectors) and the Heisenberg formulation in terms of noncommuting matrices (with corresponding linear operators) the dynamical evolution is specified in terms of the Hamiltonian. This has motivated our presentation of classical dynamics, but is in marked contrast with the view according to which the Lagrangian and the action specify the dynamics. Hamilton's principle is formulated in terms of the action, the time integral of the Lagrangian.
This thesis addresses aspects of quantum phase and sets out to draw attention to a collection of new and extend some not so new techniques utilizing Weyl's correspondence rule and its inverse. The phase formulation of quantum mechanics is as old as quantum mechanics itself and evolved over a period of two decades due to the contributions of H. Weyl \cite{Weyl1950}, E. P. Wigner \cite{Wigner1932}, H. Groenewold \cite{Groenewold1946} and J. E. Moyal \cite{Moyal1949}. Over the ensuing years the phase picture has matured into a practical analytical tool, and has generated a multitude of technical papers, reports, reviews, and expositions from many authors and commentators. One reason for its success is that it offers an intuitive picture of quantum mechanics owing to its \it{classical look and feel}, and it has made an impression, in one way or another, in many fields such as mathematical physics, quantum optics, and physical chemistry.The thesis opens with a brief history of classical phase space, tracing the possible origin of the term ``phase space itself, and chronicles the events leading to the conceptualization (and generalization) of quantum phase space. In Chapter 2 the Weyl correspondence is recast in terms of von Neumann's integral kernel transform and a heuristic analysis is given from this perspective. A characteristic of Weyl's correspondence rule and its inverse is that there are two inherent representations of the same operator. These have been referred to as the Weyl representation and Wigner representation and are related by a symplectic Fourier transform. For an arbitrary outer dyadic operator it is shown that the Weyl representation leads to the \it{modified} Gabor transform (known to Signal Processing), while the Wigner representation specializes to the Bargmann transform and a representation in terms of analytic functions. Calculating Weyl-Wigner (WW) transforms of products of
n operators, from first principles, has proved to be a technically difficult problem. However, with the machinery developed in Chapter 2 the problem is reduced to a straightforward algebraic exercise. Finally, forming an
s-parametrized generalization of Weyl's correspondence rule and focusing on the Weyl representation it is shown to lead to an intimate relationship with the relative state formalism \cite{Ban1998}. Weyl's correspondence rule is only applicable to operators and consequently state vectors
∣ψ⟩ are not represented in the usual formulation of quantum phase space. This problem is circumvented in Chapter 3 by introducing the notion of a normalized fixed state (or window) vector
∣φ0⟩ to form an outer dyadic product $\wh{\Psi} = |\psi\rangle\langle\varphi_0|$. The WW transform of this product under the action of the Weyl's rule is a complex valued function of real variables called a phase amplitude and denoted by the symbol
Ψ. The phase amplitudes have many (and sometimes surprising) properties. For example they: \begin{itemize} \item form the building blocks of Wigner functions
W by admitting a generalized Born rule
W=Ψ⋆Ψˉ, and as such can be considered to be a more fundamental objects than Wigner functions; \item superpose and interfere like the state vectors they represent; \item specialize to the Bargmann and Gabor transforms when a Gaussian window is chosen; \end{itemize} \ni In Chapter 4 further aspects of phase amplitudes are explored and discussed. For example it is shown that they: \begin{itemize} \item define phase state vectors which form an over complete set and are elements of a reproducing kernel Hilbert space; \item allow unitary ray representations of the group symmetries of translation, rotation and time reversal; \item evolve in phase under the influence of a propagator
R which is intimately related to the Wigner propagator
P. \end{itemize} Chapter 5 considers an extension of phase amplitudes to include systems with finitely many degrees of freedom. These are called spin amplitudes and are obtained by first forming the outer dyadic product of a spin state vector with an arbitrary fixed spin state vector, and then applying a finite-dimensional analogue of the WW transform. The spin amplitude operator is represented as an
n×n matrix, whose elements are products of the spin components of the spin and fixed state vectors. Two kinds of spin amplitudes are considered, arising on the sphere
S2 or on a
(2j+1) dimensional lattice. In the special case of spin-$\half$ systems it is shown that the spin amplitudes transform as spinors under rotations on both the sphere and lattice. As a physical application the spin amplitudes for a spin-$\half$ magnetic dipole are found for a Nuclear Magnetic Resonance (NMR) environment. Chapter 6 considers Schwinger's abstract approach to quantum mechanics which takes into account the inability to indefinitely compensate for fluctuations in the measurement process. The resulting measurement algebra provides a symbolic representation of the physical laws as opposed to the mathematical abstraction (of von Neumann and Dirac) that was justified \it{\'a posteriori} by being in agreement with experiment. Despite Schwinger's prolific work on the subject of measurement algebra, its interpretation in quantum phase remained an open issue. It is shown that the key to formulating a quantum phase in terms of the measurement operators and transformation functions is the determination of a suitable set of basis operators for an arbitrary measurement operator. Many new results follow as a consequence of expanding an arbitrary measurement operator in this basis. In Chapter 7 the quantum-classical interface is explored by considering Hamilton's principal function or action
S(q,v,t). Starting from a purely heuristic classical argument, a phase function
U(p,q,t) is derived in terms of the classical action and is shown to be proportional to the WW transform of the quantum evolution operator. This association leads to the transform \be U(p,q,t) = A(t) \int e^{ipv/\hbar} e^{iS(q,v,t)/\hbar} \; \rm{d}v, \ee which enables one, in principle, to deduce the Wigner functions of a given system when only the classical action is known. Simple physical systems are used to provide examples illustrating this approach.
The conventional approach to quantum mechanics begins with the classical Hamiltonian and changes observables to noncommuting operators. Canonically conjugate observables have to be noncommuting operators in order to satisfy the Heisenberg uncertainty principle. The dynamics of a quantum mechanical system is given by the time-dependent Schrödinger equation. In the early 1940s Feynman realized that it would be possible to construct a quantum model using the classical Lagrangian approach (a method closely related to the action integral). Dirac had earlier pointed out that eit times the Lagrangian was analogous to a transformation function for the wave function in which the wave function at one instant could be related to the wave function at a next instant in a time interval of t by multiplying with such an exponential function. Feynman found the exponential phase factor to be the action S which is the time integral of the Lagrangian. Further, he noticed that it was necessary to perform integrals over all space variables at every instant of time to find the transition amplitudes. He developed a way for describing and evaluating the integration using the idea of integral over all paths. In Feynman’s approach, the particles are described using amplitudes calculated along the paths they may or may not follow. These amplitudes behave like waves, their phase changes as the quantum system moves along the path and the amplitudes for all paths superpose and interfere. This interference between all paths is called as sum-over-histories and the resulting amplitude is connected in the same way that the amplitude of a wave function is linked to probability as magnitude-squared.
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.