It is shown that the quantum force in the Bohmian formulation of quantum mechanics can be related to the stability properties of the given trajectory. In turn, the evolution of the stability properties is governed by higher order derivatives of the quantum potential, leading to an infinite hierarchy of coupled differential equations whose solution specifies completely all aspects of the dynamics. Neglecting derivatives of the quantum potential beyond a certain order allows truncation of the hierarchy, leading to approximate Bohmian trajectories. Use of the method in conjunction with Bohmian initial value formulations [ J. Chem. Phys. 2003, 119, 60] gives rise to simple position-space representations of observables or time correlation functions. These are analogous to approximate quasiclassical expressions based on the Wigner or Husimi phase space density but involve lower dimensional integrals with smoother integrands and avoid the costly evaluation of phase space transforms. The lowest-order version of the truncated hierarchy can capture large corrections to classical mechanical treatments and yields (with fewer trajectories) results that are somewhat more accurate than those based on quasiclassical phase space treatments.
The quantum trajectories in the de Broglie-Bohm formulation of quantum mechanics depend on an additional quantum potential derived from the full wave solution of Schrödinger's equation. The task of supplying collectively all the correct quantum results strongly alters the characteristics of the corresponding classical trajectories, which underlie semiclassical approximations to the evolving wave function. Both classical and quantum trajectories are here considered to be conservative with no influence of an external environment, even though this is the source of eventual classicality in quantum systems, that is, decoherence. The concept of integrability, closely correspondent in classical and quantum mechanics, is not preserved by the quantum trajectories. General systems, in which classical chaotic motion participates, are much harder to treat semiclassically, but quantum trajectories can be chaotic even for integrable systems. This discrepancy between the character of classical and quantum trajectories in the de Broglie-Bohm interpretation does not clarify the singular classical-quantum transition.
Bohmian mechanics, developed by Bohm in 1952, provides an alternative interpretation to nonrelativistic quantum mechanics [1-3]. In the hydrodynamic formulation of quantum mechanics, the continuity equation and the quantum Hamilton-Jacobi equation (QHJE) are obtained by substituting the wave function expressed in terms of the real amplitude and the real action function into the time-dependent Schrödinger equation. Bohm’s analytical approach has been used to compute and interpret realvalued quantum trajectories from a precomputed wave function for a diverse range of physical processes [3-8]. In the synthetic approach, the quantum trajectory method has been developed as a computational tool to generate the wave function by evolving ensembles of real-valued quantum trajectories through the integration of the hydrodynamic equations on the fly [9]. Remarkable progress has been made in the use of T&F Cat # K11224, Chapter 18, Page 284, 15-9-2010 real-valued quantum trajectories for solving a wide range of quantum mechanical problems [10].
We present a time-dependent semiclassical method based on quantum trajectories. Quantum-mechanical effects are described via the quantum potential computed from the wave function density approximated as a linear combination of Gaussian fitting functions. The number of the fitting functions determines the accuracy of the approximate quantum potential (AQP). One Gaussian fit reproduces time-evolution of a Gaussian wave packet in a parabolic potential. The limit of the large number of fitting Gaussians and trajectories gives the full quantum-mechanical result. The method is systematically improvable from classical to fully quantum. The fitting procedure is implemented as a gradient minimization. We also compare AQP method to the widely used semiclassical propagator of Herman and Kluk by computing energy-resolved transmission probabilities for the Eckart barrier from the wave packet time-correlation functions. We find the results obtained with the Herman–Kluk propagator to be essentially equivalent to those of AQP method with a one-Gaussian density fit for several barrier widths.
de Broglie-Bohm theory (dBBT), treating quantum particles as point objects moving along well defined (Bohmian) trajectories, offers an appealing solution of the measurement problem in quantum mechanics; it has, however, problems relating to spin, relativity and lack of proper integration with the Hilbert space based framework. In this work, we present a consistent formalism which has the traditional state-observable framework integrated with the desirable features of dBBT. We adopt ensemble interpretation for the Schrodinger wave function
ψ. Given a Schrodinger wave function
ψ, we use its value
ψ0 at some fixed time (say,
t=0) to define the probability measure
∣ψ0∣2dx on the system configuration space
M (
=Rn). On the resulting probability space
M0, we introduce a stochastic process
ξ(t) corresponding to the Heisenberg position operator
XH(t) such that, in the Heisenberg state
∣ψh⟩ corresponding to
ψ0, the expectation value of
XH(t) equals that of
ξ(t) in
M0. This condition leads to the de Broglie-Bohm guidance equation for the sample paths of the process
ξ(t) which are, therefore, Bohmian trajectories supposedly representing time-evolutions of individual members of the
ψ0-ensemble. Stochastic processes and Bohmian trajectories corresponding to observables with discrete eigenvalues (in particular spin) are treated by extending the configuration space to the spectral space of the commutative algebra obtained by adding appropriate discrete observables to the position observables. Pauli's equation is treated as an example. A straightforward derivation of von Neumann's projection rule employing the Schrodinger-Bohm evolution of individual systems along their Bohmian trajectories is given. Some comments on the potential application of the formalism developed here to quantum mechanics of the universe are included.
The de Broglie-Bohm formulation of the Schrodinger equation implies conservation of the wave function probability density associated with each quantum trajectory in closed systems. This conservation property greatly simplifies numerical implementations of the quantum trajectory dynamics and increases its accuracy. The reconstruction of a wave function, however, becomes expensive or inaccurate as it requires fitting or interpolation procedures. In this paper we present a method of computing wave packet correlation functions and wave function projections, which typically contain all the desired information about dynamics, without the full knowledge of the wave function by making quadratic expansions of the wave function phase and amplitude near each trajectory similar to expansions used in semiclassical methods. Computation of the quantities of interest in this procedure is linear with respect to the number of trajectories. The introduced approximations are consistent with approximate quantum potential dynamics method. The projection technique is applied to model chemical systems and to the H+H(2) exchange reaction in three dimensions.