Abstract Semiclassical mechanics, which stems from the old quantum theory, has seen a remarkable revival in recent years as a physically intuitive and computationally accurate scheme for the interpretation of modern experiments. The main text concentrates less on the mathematical foundations than on the global influence of the classical phase space structures on the quantum mechanical observables. Further mathematical detail is contained in the appendices. Worked problem sets are included as an aid to the student. One important thread concerns the sharp separation between quantum interference in the classically accessible phase space and exponential decay into the inaccessible shadow regions. Another is the use of catastrophe theory to eliminate singularities at the classical boundaries between the two types of region. The theory goes on to show how different parts of the wavefunction may be stitched together to obtain accurate quantization formulae for a wide variety of tunnelling and curve-crossing problems. A careful account of classical angle–action transformations is extended to include the evaluation of matrix elements. A variety of extensions of the familiar spectroscopic RKR inversion procedure are given. It is also shown how bifurcations in the phase space structure signal changes in the quantum eigenvalue spectrum from, for example, normal mode to local mode behaviour. Other quantization techniques are shown to extend even to weakly chaotic systems. A chapter on Gaussian wavepacket propagation leads up to the currently popular Herman–Kluk technique. The book concludes with chapters on semiclassical aspects of elastic, inelastic and reactive scattering.
Abstract Semiclassical mechanics, which stems from the old quantum theory, has seen a remarkable revival in recent years as a physically intuitive and computationally accurate scheme for the interpretation of modern experiments. The main text concentrates less on the mathematical foundations than on the global influence of the classical phase space structures on the quantum mechanical observables. Further mathematical detail is contained in the appendices. Worked problem sets are included as an aid to the student. One important thread concerns the sharp separation between quantum interference in the classically accessible phase space and exponential decay into the inaccessible shadow regions. Another is the use of catastrophe theory to eliminate singularities at the classical boundaries between the two types of region. The theory goes on to show how different parts of the wavefunction may be stitched together to obtain accurate quantization formulae for a wide variety of tunnelling and curve-crossing problems. A careful account of classical angle–action transformations is extended to include the evaluation of matrix elements. A variety of extensions of the familiar spectroscopic RKR inversion procedure are given. It is also shown how bifurcations in the phase space structure signal changes in the quantum eigenvalue spectrum from, for example, normal mode to local mode behaviour. Other quantization techniques are shown to extend even to weakly chaotic systems. A chapter on Gaussian wavepacket propagation leads up to the currently popular Herman–Kluk technique. The book concludes with chapters on semiclassical aspects of elastic, inelastic and reactive scattering.
Abstract Semiclassical mechanics is a short-wavelength link between classical and quantum mechanics, similar to that between wave and geometrical optics. Its object is to maintain contact with the structure imposed by classical mechanics, without sacrificing quantum mechanical accuracy, or, in the vivid words of Berry and Mount (1972), to ‘sew quantum mechanical flesh onto classical bones’. The overriding principles are that the classical phase space is divided into ‘accessible’ and ‘inaccessible’ regions characteristic of the type of motion, and that the boundaries of these regions impose a classical structure, which is evidenced in the quantum mechanics by interference in the bright accessible regions and exponential decay into the shadow regions. The strength of the classical skeleton is that this structure is maintained whether the observations are made in coordinate space, quantum number space, or some mixed representation. In all cases the central quantity is the classical action, whose dimensions are those of Planck’s constant; on one hand it guides the classical motion, according to the minimum action principle, and on the other it adds a phase to each classical trajectory, which gives rise both to quantum mechanical interference and, by a mathematical extension, to quantum mechanical tunnelling.
The mathematical formalism of quantum theory in terms of vectors and operators in infinite-dimensional complex vector spaces is very abstract. The definitions of many mathematical quantities used do not seem to have an intuitive meaning, which makes it difficult to appreciate the mathematical formalism and understand quantum mechanics. This book provides intuition and motivation to the mathematics of quantum theory, introducing the mathematics in its simplest and familiar form, for instance, with three-dimensional vectors and operators, which can be readily understood. Feeling confident about and comfortable with the mathematics used helps readers appreciate and understand the concepts and formalism of quantum mechanics. This book is divided into four parts. Part I is a brief review of the general properties of classical and quantum systems. A general discussion of probability theory is also included which aims to help in understanding the probability theories relevant to quantum mechanics. Part II is a detailed study of the mathematics for quantum mechanics. Part III presents quantum mechanics in a series of postulates. Six groups of postulates are presented to describe orthodox quantum systems. Each statement of a postulate is supplemented with a detailed discussion. To make them easier to understand, the postulates for discrete observables are presented before those for continuous observables. Part IV presents several illustrative applications, which include harmonic and isotropic oscillators, charged particle in external magnetic fields and the Aharonov–Bohm effect. For easy reference, definitions, theorems, examples, comments, properties and results are labelled with section numbers. Various symbols and notations are adopted to distinguish different quantities explicitly and to avoid misrepresentation. Self-contained both mathematically and physically, the book is accessible to a wide readership, including astrophysicists, mathematicians and philosophers of science who are interested in the foundations of quantum mechanics.
Abstract This chapter introduces the influence of classical boundaries between quantum interference and exponential decay, and to the use of catastrophe theory to eliminate semiclassical singularities at the boundary. Modern developments are set in a historical perspective by particular reference to Bohr–Sommerfeld quantization, curve-crossing theory, rainbow scattering, RKR inversion, the classical S matrix and the use of Poincaré sections to analyse the motions of coupled bound states. The final section outlines the scope and organization of the text.
Abstract Recent experimental progress in monitoring the dynamics of ultracold gases in optical lattices necessitates a quantitative theoretical description for a significant number of bosons. In the present paper, we investigate if time-dependent semiclassical initial value methodology, with propagators expressed as integrals over phase space and using classical trajectories, is suitable to describe interacting bosons, concentrating on a single mode. Despite the nonlinear contribution from the self-interaction, the corresponding classical dynamics allows for a largely analytical treatment of the semiclassical propagator. We find that application of the Herman–Kluk (HK) propagator conserves unitarity in the semiclassical limit, but a decay of the norm is seen for low particle numbers n . The frozen Gaussian approximation (FGA) (HK with unit prefactor) is explicitly shown to violate unitarity in the present system for non-vanishing interaction strength, even in the semiclassical limit. Furthermore, we show by evaluating the phase space integral in steepest descent approximation, that the HK propagator reproduces the exact spectrum correctly in the semiclassical limit ( ). An error is, however, incurred in next-to-next-to-leading order (small parameter ), as seen upon numerical evaluation of the integral and confirmed analytically by considering finite n corrections to the steepest descent calculations. The FGA, in contrast, is only accurate to lowest order, and an erroneous next-to-leading order term in the energy spectrum was found analytically. Finally, as an example application, we study the dynamics of wave packets by computing the time evolution of the Wigner function. While the often-used truncated Wigner approximation cannot capture any interferences present in the exact quantum mechanical solution (known analytically), we find that the HK approach, despite also using classical information only, reproduces the salient features of the exact solution correctly.
Physical systems have been traditionally described in terms of either classical or quantum mechanics. But in recent years, semiclassical methods have developed rapidly, providing deep physical insight and computational tools for quantum dynamics and spectroscopy. In this book, Eric Heller introduces and develops this subject, demonstrating its power with many examples. In the first half of the book, Heller covers relevant aspects of classical mechanics, building from them the semiclassical way through the semiclassical limit of the Feynman path integral. The second half of the book applies this approach to various kinds of spectroscopy, such as molecular spectroscopy and electron imaging and quantum dynamical systems with an emphasis on tunneling. Adopting a distinctly time-dependent viewpoint, Heller argues for semiclassical theories from experimental and theoretical vantage points valuable to research in physics and chemistry. Featuring more than two hundred figures, the book provides a geometric, phase-space, and coordinate-space pathway to greater understanding. Filled with practical examples and applications, The Semiclassical Way to Dynamics and Spectroscopy is a comprehensive presentation of the tools necessary to successfully delve into this unique area of quantum mechanics.
Abstract A wavepacket spreading under quadratic potentials is shown to have an exact classical analogue in the spreading of a classical ensemble taken from the Wigner distribution. The wavepacket motion under anharmonic potentials is complicated by greater spreading combined with additional interferences. Both are shown to be well handled by Heller’s frozen Gaussian swarm technique. Applications are outlined to spectral quantization and Franck–Condon transitions by Fourier analysis of the time correlation function. The chapter concludes with an introduction to the popular unitary Herman–Kluk coherent state propagation scheme. Advantages over semiclassical Van Vleck propagation are discussed, and a Filinov–based scheme for handling weakly chaotic systems is described.