The hydrodynamic analogy for quantum mechanics is developed in a quantum phase-space representation. The key technical step in this development is the formulation of a phase-space flux (or current) density expression. Lagrangian fluid trajectories in phase space are explicitly found as solutions to a set of first-order ordinary differential equations which are formulated without making semiclassical approximation to the quantum dynamics. These fluid trajectories may be used to construct sharp structures in quantum phase space in the same way that one uses classical trajectories in classical mechanics. While these sharp structures do not themselves represent states, their properties ``control'' the dynamics of states in a manner familiar from the theory of first-order flows. The formalism reduces to Liouville dynamics in the classical limit, \ensuremath{\Elzxh}\ensuremath{\rightarrow}0. In addition to several analytic applications to the pure- and mixed-state dynamics, the approach is numerically implemented for tunneling dynamics in a double-well problem. A new picture for quantum tunneling emerges where the tunneling transport occurs when density spirals outward from one well along real-valued fluid trajectories and then into the other well. The tunneling is found to occur through localized portals, or ``flux gates'' in the phase space. We advocate the phase-space hydrodynamic model as a general tool to understand classical quantum correspondence.
The hydrodynamic analogy for quantum mechanics is developed in a quantum phase-space representation. The key technical step in this development is the formulation of a phase-space flux (or current) density expression. Lagrangian fluid trajectories in phase space are explicitly found as solutions to a set of first-order ordinary differential equations which are formulated without making semiclassical approximation to the quantum dynamics. These fluid trajectories may be used to construct sharp structures in quantum phase space in the same way that one uses classical trajectories in classical mechanics. While these sharp structures do not themselves represent states, their properties control'' the dynamics of states in a manner familiar from the theory of first-order flows. The formalism reduces to Liouville dynamics in the classical limit, \ensuremath{\Elzxh}\ensuremath{\rightarrow}0. In addition to several analytic applications to the pure- and mixed-state dynamics, the approach is numerically implemented for tunneling dynamics in a double-well problem. A new picture for quantum tunneling emerges where the tunneling transport occurs when density spirals outward from one well along real-valued fluid trajectories and then into the other well. The tunneling is found to occur through localized portals, or flux gates'' in the phase space. We advocate the phase-space hydrodynamic model as a general tool to understand classical quantum correspondence.
The family of trajectories-based approximations employed in computational quantum physics and chemistry is very diverse. For instance, Bohmian and Heller's frozen Gaussian semiclassical trajectories seem to have nothing in common. Based on a hydrodynamic analogy to quantum mechanics, we furnish the unified gauge theory of all such models. In the light of this theory, currently known methods are just a tip of the iceberg, and there exists an infinite family of yet unexplored trajectory-based approaches. Specifically, we show that each definition for a semiclassical trajectory corresponds to a specific hydrodynamic analogy, where a quantum system is mapped to an effective probability fluid in the phase space. We derive the continuity equation for the effective fluid representing dynamics of an arbitrary open bosonic many-body system. We show that unlike in conventional fluid, the flux of the effective fluid is defined up to Skodje's gauge [R. T. Skodje et. al. Phys. Rev. A 40, 2894 (1989)]. We prove that the Wigner, Husimi and Bohmian representations of quantum mechanics are particular cases of our generic hydrodynamic analogy, and all the differences among them reduce to the gauge choice. Infinitely many gauges are possible, each leading to a distinct quantum hydrodynamic analogy and a definition for semiclassical trajectories. We propose a scheme for identifying practically useful gauges and apply it to improve a semiclassical initial value representation employed in quantum many-body simulations.
Transcending its origin in the debate on the interpretation of quantum theory, the continuous deterministic trajectory has proved a potent tool in computational quantum mechanics (an excellent introduction to numerical trajectory techniques is provided by Wyatt’s text [1]). It is straightforward to develop a method to derive the timedependent Schrödinger equation from a single-valued continuum of spacetime trajectories, and supply a corresponding exact formula for the wavefunction [2].Anatural language for this theory of evolution is offered by the hydrodynamic analogy, in which wave mechanics corresponds to the Eulerian picture (as shown by Madelung [3]) and the trajectory theory to the Lagrangian picture. The Lagrangian model for the quantum fluid may be developed from a variational principle involving a specific interaction potential (the quantum internal potential energy), and the Euler-Lagrange equations imply a nonlinear partial differential equation to calculate the trajectories of the fluid particles as functions of their initial coordinates and the initial wavefunction. The latter supplies two sets of data to the particle model: the initial density (via the amplitude) and the initial velocity (via the phase). The time-dependent wavefunction is then computed via the standard map between the Lagrangian coordinates and the Eulerian fields.
The hybrid quantum-classical approach of Burghardt and Parlant [Burghardt, I.; Parlant, G. J. Chem. Phys. 2004, 120, 3055], referred to here as the quantum-classical moment (QCM) approach, is demonstrated for the dynamics of a quantum double well coupled to a classical harmonic coordinate. The approach combines the quantum hydrodynamic and classical Liouvillian representations by the construction of a particular type of moments (that is, partial hydrodynamic moments) whose evolution is determined by a hierarchy of coupled equations. For pure states, which are at the center of the present study, this hierarchy terminates at the first order. In the Lagrangian picture, the deterministic trajectories result in dynamics which is Hamiltonian in the classical subspace, while the projection onto the quantum subspace evolves under a generalized hydrodynamic force. Importantly, this force also depends upon the classical (Q, P) variables. The present application demonstrates the tunneling dynamics in both the Eulerian and Lagrangian representations. The method is exact if the classical subspace is harmonic, as is the case for the systems studied here.
We discuss the particle method in quantum mechanics which provides an exact scheme to calculate the time-dependent wavefunction from a single-valued continuum of trajectories where two spacetime points are linked by at most a single orbit. A natural language for the theory is offered by the hydrodynamic analogy, in which wave mechanics corresponds to the Eulerian picture and the particle theory to the Lagrangian picture. The Lagrangian model for the quantum fluid may be developed from a variational principle. The Euler-Lagrange equations imply a fourth-order nonlinear partial differential equation to calculate the trajectories of the fluid particles as functions of their initial coordinates using as input the initial wavefunction. The admissible solutions are those consistent with quasi-potential flow. The effect of the superposition principle is represented via a nonclassical force on each particle. The wavefunction is computed via the standard map between the Lagrangian coordinates and the Eulerian fields, which provides the analogue in this model of Huygens principle in wave mechanics. The method is illustrated by calculating the time-dependence of a free Gaussian wavefunction. The Eulerian and Lagrangian pictures are complementary descriptions of a quantum process in that they have associated Hamiltonian formulations that are connected by a canonical transformation. The de Broglie-Bohm interpretation, which employs the same set of trajectories, should not be conflated with the Lagrangian version of the hydrodynamic interpretation. The theory implies that the mathematical results of the de Broglie-Bohm model may be regarded as statements about quantum mechanics itself rather than about its interpretation.
Abstract We show that the dynamics of a closed quantum system obeys the Hamilton variational principle. Even though quantum particles lack well-defined trajectories, their evolution in the Husimi representation can be treated as a flow of multidimensional probability fluid in the phase space. By introducing the classical counterpart of the Husimi representation in a close analogy to the Koopman–von Neumann theory, one can largely unify the formulations of classical and quantum dynamics. We prove that the motions of elementary parcels of both classical and quantum Husimi fluid obey the Hamilton variational principle, and the differences between associated action functionals stem from the differences between classical and quantum pure states. The Husimi action functionals are not unique and defined up to the Skodje flux gauge fixing (Skodje et al 1989 Phys. Rev. A 40 2894). We demonstrate that the gauge choice can dramatically alter flux trajectories. Applications of the presented theory for constructing semiclassical approximations and hybrid classical–quantum theories are discussed.
The quantum hydrodynamic approach is based on the de Broglie-Bohm formulation of quantum mechanics. The resulting fluid-like equations of motion describe the flow of probability and an accurate solution to these equations is equivalent to solving the time-dependent Schroedinger equation. Furthermore, the hydrodynamic approach provides new insight into the mechanisms as well as an alternative computational approach for treating tunneling phenomena. New concepts include well-defined 'quantum trajectories', 'quantum potential', and 'quantum force' all of which have classical analogues. The quantum potential and its associated force give rise to all quantum mechanical effects such as zero point energy, tunneling, and interference. A new numerical approach called the Iterative Finite Difference Method (IFDM) will be discussed. The IFDM is used to solve the set of non-linear coupled hydrodynamic equations. It is 2nd-order accurate in both space and time and exhibits exponential convergence with respect to the iteration count. The stability and computational efficiency of the IFDM is significantly improved by using a 'smart' Eulerian grid which has the same computational advantages as a Lagrangian or Arbitrary Lagrangian Eulerian (ALE) grid. The IFDM is also capable of treating anharmonic potentials. Example calculations using the IFDM will be presented which include: a one-dimensional Gaussian wave packet tunneling through an Eckart barrier, a one-dimensional bound-state Morse oscillator, and a two-dimensional (2D) model collinear reaction using an anharmonic potential energy surface. Approximate treatments of the quantum hydrodynamic equations will also be discussed which could allow scaling of the calculations to hundreds of degrees of freedom which is important for treating tunneling phenomena in condensed phase systems.