Towards many-dimensional real-time quantum theory for heavy-particle dynamics. II. Beyond semiclassics by quantum smoothing of the singularity in quantum-classical correspondence
A theory of many-dimensional real-time quantum dynamics is studied in terms of action decomposed function (ADF), a class of quantum wave function. In the preceding companion paper [S. Takahashi and K. Takatsuka, Phys. Rev. A 89, 012108 (2014)], we showed that semiclassical dynamics for ADF in the Lagrange picture of phase flow can be described in terms of what we call deviation determinant and associated quantum phases without use of the stability matrix. Consequently, the Hessian of the involved potential functions is not required in this formalism. This paper is devoted to an analysis of the mechanism of quantum diffusion (quantum smoothing) that removes the singularity inherent in the semiclassical ADF: We derive a Lorentzian form for the amplitude factor of ADF. The real part of its denominator comes from the deviation determinant, while the imaginary part reflects quantum diffusion and is proportional to the Planck constant. The presence of the nonzero imaginary part smooths out the singularity and removes the divergence. Besides, this imaginary part can be obtained through a Wronskian relation with the deviation vectors, which can be solved rather easily at each space-time point on a classical trajectory. A number of theoretical advantages of the Lorentzian form and the Wronskian relation are illustrated theoretically and numerically. It turns out that there is no essential difficulty in applications to many-dimensional heavy-particle systems such as molecules. The theory is examined with stringent numerical tests.
A theory of many-dimensional real-time quantum dynamics is studied in terms of action decomposed function (ADF), a class of quantum wave function. In the preceding companion paper [S. Takahashi and K. Takatsuka, Phys. Rev. A 89, 012108 (2014)], we showed that semiclassical dynamics for ADF in the Lagrange picture of phase flow can be described in terms of what we call deviation determinant and associated quantum phases without use of the stability matrix. Consequently, the Hessian of the involved potential functions is not required in this formalism. This paper is devoted to an analysis of the mechanism of quantum diffusion (quantum smoothing) that removes the singularity inherent in the semiclassical ADF: We derive a Lorentzian form for the amplitude factor of ADF. The real part of its denominator comes from the deviation determinant, while the imaginary part reflects quantum diffusion and is proportional to the Planck constant. The presence of the nonzero imaginary part smooths out the singularity and removes the divergence. Besides, this imaginary part can be obtained through a Wronskian relation with the deviation vectors, which can be solved rather easily at each space-time point on a classical trajectory. A number of theoretical advantages of the Lorentzian form and the Wronskian relation are illustrated theoretically and numerically. It turns out that there is no essential difficulty in applications to many-dimensional heavy-particle systems such as molecules. The theory is examined with stringent numerical tests.
We study a quantum theory in terms of action decomposed function (ADF), a class of quantum wave function, towards many-dimensional applications to quantum dynamics of heavy particles as in chemical reactions. The equation of motion for the complex-valued amplitude of ADF represents a coupling between the internal diffusive motion of a wave packet and dynamics of its group velocity in a hierarchical manner ascending from classical to purely quantum mechanics via semiclassical dynamics. We attempt to solve this equation of motion dividing it into two stages: a semiclassical level and beyond. In this paper, as the first stage, we develop a semiclassical approximation in the Lagrange picture of classical phase flow. In the Euler picture (as in the standard WKB picture), continuous integration of the stability matrix along the paths is required. By adopting the Lagrange picture, on the other hand, we represent the semiclassical amplitude in terms of what we call deviation determinant, which can be evaluated readily in many-dimensional systems. Numerical tests show that ADF reproduces quantum wave packets at each space-time point along classical paths very well. However, the ADF in this stage is not free of the semiclassical singularity. In other words, the wave functions diverge at turning points or caustics, depending on the initial conditions chosen. This divergence is known to take place at points where classical paths smoothly distributed in phase space have ``focuses'' in configuration space (or momentum space) and reflects an intrinsic relationship between quantum and classical mechanics. Therefore, it is by studying the mechanism of removing the singularity that the essential feature of quantum mechanics will be clarified. This aspect will be discussed in a companion paper [K. Takatsuka and S. Takahashi, Phys. Rev. A 89, 012109 (2014)] as the second stage of many-body quantum theory.
A detailed framework for a new formalism of phase-space path integral is presented, the outline of the theory of which has been reported elsewhere [K. Takatsuka, Phys. Rev. Lett. 61, 503 (1988)]. This path integral is described in terms of a phase-space distribution function, which was proposed earlier by the present author under the name of the dynamical characteristic function (DCF). The DCF is characterized by two independent wave functions and with two phase spaces. In the present paper, we extend the DCF by utilizing the Feynman kernel in place of the two independent wave functions. This is called the identity DCF. The dynamics of the DCF for general wave packets is reduced to that of the identity DCF. Some characteristics of the identity DCF are presented. For example, the quantum-mechanical time-evolution operator is represented in terms of the identity DCF and of a complete set of quantum q (coordinate) and p (momentum) operators. A semiclassical theory for the identity DCF is also developed, its primary aim being the study of heavy-particle dynamics such as molecular collisions.It is shown that the propagation of the identity DCF is represented by classical trajectories, each of which is associated with an amplitude factor and with the action integral as the quantum phase factor. This amplitude factor is free from singularity, unlike the primitive semiclassical expression of the Feynman kernel, which is well known to diverge at caustics. The physical significance of the identity DCF is analyzed in the context of chaotic dynamics. In particular, it is shown that its amplitude factor is an explicit function of the eigenvalues of a Jacobian matrix [\ensuremath{\partial}(qf,pf)/\ensuremath{\partial}(qi,pi)], where (qi,p) and (qf,pf) are the initial and final points, respectively, of a classical trajectory. These eigenvalues are well known in the study of the classical chaos of Hamilton systems and have been used to construct a measure of the linear (and local) stability of an orbit, the Liapounov characteristic exponents, and so on. Further, if the identity DCF is applied to a periodic orbit, the amplitude factor becomes equivalent to the square root of the determinant of a matrix, which is the so-called monodromy matrix minus the unit matrix. This matrix is one of the standard quantities used in bifurcation theory to investigate the stability of fixed points. In fact, the amplitude factor is closely related to the so-called residue, which was proposed by Greene [J. Math. Phys. 20, 1183 (1979)] in order to predict the occurrence of global chaos in classical systems. It is emphasized that all these classical quantities arise naturally in our representation of quantum mechanics.
A semiclassical theory based on the Maslov-type wave packet is reported. The present approximation constitutes a class of semiclassical theory that brings about a hierarchy of theoretical structures below or equivalent to the standard semiclassical approximation to the Feynman kernel. We first propose a semiclassical wave function; that is, what we call the action-decomposed function (ADF). An ADF is propagated in time semiclassically along a ``single action surface,'' which is characterized in terms of a given initial momentum, with the phase being proportional to the F2(q,p)-type generating function. An arbitrary wave function can be expanded continuously in the ADF's of different initial momenta, each of which is associated with weighting factors both in configuration and momentum spaces. Depending on the form of the weighting function, the present scheme covers a number of different levels of approximation, ranging from a ``single'' ADF to a semiclassical kernel. Thus our theory provides a way of connecting the Maslov-type semiclassical wave packet to the WKB theory based on the Feynman kernel. It is generally concluded that the above kernel limit attains the highest accuracy possible within the present scheme, but it requires a large number of classical trajectories to represent it. On the other hand, a single ADF yields a little less accurate results but demands the fewest representing classical trajectories due to the narrowest momentum distribution. In fact, we show numerically that the autocorrelation function represented in terms of a single ADF, from which the energy spectrum is extracted with a Fourier transformation, can be calculated with drastically fewer classical trajectories without losing much accuracy. We also present a limitation in applying the ADF, and show an interesting symptom arising from a pathological use of the approximation. The present theory is quite promising for a spectral analysis of the vibrational states of relatively large molecules, if applied appropriately.
Several theoretical methods for the computation of quantum dynamical quantities are formulated, implemented, and applied, in the overall context of overcoming the exponential scaling property of quantum mechanics. The convergence of the approximate forward-backward semiclassical dynamics (FBSD) method has been accelerated by working with only the imaginary part of the real-time position and momentum time correlation functions. Simple manipulations allow the computationally favorable limit of a single factorization (“bead”) of the Boltzmann operator to yield greatly improved results. Numerical examples for a one-dimensional anharmonic oscillator and Lennard-Jones fluids are presented. Bohm's trajectory formulation of quantum mechanics is an exact mapping of the time-dependent Schrödinger equation onto classical fluid dynamics, plus one extra term responsible for all non-classical effects, the dreaded quantum potential. A computational procedure has been introduced to stably solve Bohm's hydrodynamic equations of motion in the forward-backward quantum dynamics (FBQD) formulation of time correlation functions, and applied to one-dimensional bound systems at zero and low temperature. A key step in the formulation of this procedure was the use of Hamilton's law of varying action, a generalization of Hamilton's principle of stationary action applicable to initial-value problems. This has resulted in the first reported synthetic computation of non-stationary quantum trajectories for a fully anharmonic oscillator. Success in one dimension has laid the groundwork for future extension to a rigorous quantum-classical scheme, which is briefly discussed. Other unpublished methods for obtaining time correlation functions and propagators in quantum dynamics are also discussed.
Real-time path integrals provide a natural formulation of quantum dynamics also in situations where a Hamiltonian description is unavailable or impractical, but their direct evaluation is obstructed by severe phase cancellation from the oscillatory weight.A guiding theme of this thesis is that, after complexifying the integration variables, real-time path integrals are naturally organized by complex saddle points.In favorable cases the original contour can be replaced by steepest-descent manifolds (Lefschetz thimbles) attached to the relevant saddles, providing a controlled saddle-based description of real-time observables.In Part I, we study quantum decoherence in a closed-system real-time path-integral formulation: the total system (subsystem plus environment) evolves unitarily, and the environment is traced out only at the final time to obtain the reduced density matrix.For the Caldeira-Leggett model with Gaussian initial conditions, the discretized effective action becomes a quadratic form, so that the reduced density matrix is characterized by a complex saddle point and the thimble integral reduces to a finite-dimensional Gaussian integral.The complex saddle is obtained by solving a large but sparse linear system, allowing an exact evaluation of the reduced density matrix without relying on the usual master-equation approximations.We then extend this methodology to a three-dimensional cubic lattice toy model by separating center-of-mass and relative coordinates, treating the center-of-mass mode as the subsystem and the relative modes as an effective environment.This enables controlled numerical studies of how the suppression of off-diagonal matrix elements depends on the coupling, inverse temperature, and system size, and allows us to extract the early-time scaling behavior of decoherence diagnostics from the complex-saddle evaluation.In Part II, we investigate spacetime dynamics in the Lorentzian IKKT matrix model.To define a Lorentzian formulation that is not continuously connected to the Euclidean model by the standard contour deformation, we include a Lorentz invariant mass term with coefficient γ, for which the classical equations admit real, smooth, expanding solutions when γ > 0. Since the Lorentz group is noncompact, the path integral can contain a divergent volume from the boost directions; we remove this volume nonperturbatively by implementing a boost "gauge-fixing" that selects the frame minimizing tr(A 0 ) 2 , leading to the condition tr(A 0 A i ) = 0 with the associated Faddeev-Popov determinant.We then apply the complex Langevin method to the resulting complex-weight matrix integral.Time and spatial observables are defined from matrix configurations, with holomorphic time ordering implemented by auxiliary variables, and spatial structure characterized through block observables such as the extent R 2 (t) and the moment-of-inertia tensor.In the bosonic model we find approximately real time and no indication of spontaneous breaking of the spatial symmetry in the i parameter range studied.Including fermions, we control the singular-drift problem induced by the Pfaffian by introducing a fermionic mass regulator m f and an anisotropic mass deformation, which enhances fermionic effects while maintaining numerical stability.In this setup we observe a real, expanding spatial extent and a dynamical dominance of three spatial directions at late times, consistent with a (3 + 1)-dimensional expanding spacetime.We finally discuss the intended limiting procedure-taking the large-N limit first and then approaching the undeformed theory-and comment on future directions, including a comparison with partially supersymmetric deformations that preserve 16 supercharges.
In this paper, we develop quantum mechanics of quasi-one-dimensional systems upon the framework of the quantum-mechanical Hamilton–Jacobi theory. We will show that the Schrödinger point of view and the Hamilton–Jacobi point of view are fully equivalent in their description of physical systems, but differ in their descriptive manner. As a main result of this, a wavefunction in Hamilton–Jacobi theory can be decomposed into travelling waves in any point in space, not only asymptotically. Using the quasi-linearization technique, we derive quantum correction functions in every order of . The quantum correction functions will remove the turning-point singularity that plagues the WKB-series expansion already in zeroth order and thus provide an extremely good approximation to the full solution of the Schrödinger equation. In the language of quantum action it is also possible to elegantly solve the connection problem without asymptotic approximations. The use of quantum action further allows us to derive an equation by which the Maslov index is directly calculable without any approximations. Stationary quantum trajectories will also be considered and thoroughly discussed.