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International Journal of Quantum Chemistry

Transient effect of a free particle wave packet in the hydrodynamic formulation of the time‐dependent Schrödinger equation

R. K. Vadapalli, Charles A. Weatherford, Ioana Banicescu, Ricolindo L. Cariño, Jianping Zhu

Published Jan 1, 2003• 5 citations
Publisher

Abstract

Abstract This article scrutinizes anomalies in accuracy studies by Brook et al. Int J Quantum Chem 2001, 85, 263–271 for a moving free particle. These studies were carried out in the framework of the quantum trajectory method developed from Bohm's hydrodynamic formalism. These accuracy studies exhibited a strange behavior of the relative error in the probability density that apparently contradicts the quantum fluid dynamic formalism. It is found that improper initialization of the pseudoparticle velocities is responsible for the observed anomalies. This article presents a method for appropriate initialization of the pseudoparticle velocities. It also evaluates the accuracy of this method by reinvestigating accuracy studies by Brook et al. for a moving free particle. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 94: 1–6, 2003

DOI
10.1002/qua.10571

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Abstract This article scrutinizes anomalies in accuracy studies by Brook et al. Int J Quantum Chem 2001, 85, 263–271 for a moving free particle. These studies were carried out in the framework of the quantum trajectory method developed from Bohm's hydrodynamic formalism. These accuracy studies exhibited a strange behavior of the relative error in the probability density that apparently contradicts the quantum fluid dynamic formalism. It is found that improper initialization of the pseudoparticle velocities is responsible for the observed anomalies. This article presents a method for appropriate initialization of the pseudoparticle velocities. It also evaluates the accuracy of this method by reinvestigating accuracy studies by Brook et al. for a moving free particle. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 94: 1–6, 2003
The quantum trajectory method (QTM) for time-dependent wave packet dynamics involves integration of the de Broglie–Bohm hydrodynamic equations for the evolving probability fluid [C. Lopreore and R. E. Wyatt, Phys. Rev. Lett. 82, 5190 (1999)]. The equations of motion for discretized elements of the probability fluid (particles) are integrated in the Lagrangian, moving with the fluid, picture. These fluid elements move under the influence of both the usual potential energy function and the quantum potential, which involves the curvature of the quantum amplitude. The quantum potential and the quantum force are evaluated using a moving weighted least squares algorithm. As a demonstration of applicability, the QTM is applied to a model collinear reaction with an activation barrier. The reaction probabilities are in good agreement with exact quantum results, even for a relatively small number of particles in the ensemble. The QTM accurately describes tunneling using only real valued trajectories. In addition to the reaction probability, plots are presented to show the probability density and the flux distributions at several time steps during the reaction.
In this paper we compute quantum trajectories arising from Bohm’s causal description of quantum mechanics. Our computational methodology is based upon a finite-element moving least-squares method (MWLS) presented recently by Wyatt and co-workers [Lopreore and Wyatt, Phys. Rev. Lett. 82, 5190 (1999)]. This method treats the “particles” in the quantum Hamilton–Jacobi equation as Lagrangian fluid elements that carry the phase, S, and density, ρ, required to reconstruct the quantum wave function. Here, we compare results obtained via the MWLS procedure to exact results obtained either analytically or by numerical solution of the time-dependent Schrödinger equation. Two systems are considered: first, dynamics in a harmonic well and second, tunneling dynamics in a double well potential. In the case of tunneling in the double well potential, the quantum potential acts to lower the barrier, separating the right- and left-hand sides of the well, permitting trajectories to pass from one side to another. However, as probability density passes from one side to the other, the effective barrier begins to rise and eventually will segregate trajectories in one side from the other. We note that the MWLS trajectories exhibited long time stability in the purely harmonic cases. However, this stability was not evident in the barrier crossing dynamics. Comparisons to exact trajectories obtained via wave packet calculations indicate that the MWLS trajectories tend to underestimate the effects of constructive and destructive interference effects.
The de Broglie--Bohm causual (hydrodynamic) formulation of quantum mechanics is computationally implemented in the Lagrangian (moving with the fluid) viewpoint. The quantum potential and force are accurately evaluated with a moving weighted least squares algorithm. The quantum trajectory method is then applied to barrier tunneling on smooth potential surfaces. Analysis of the tunneling mechanism leads to a novel and accurate approximation: shortly after the wave packet is launched, completely neglect all quantum terms in the dynamical equations for motion along the tunneling coordinate.
Abstract Wyatt and coworkers introduced a new approach (Wyatt, Quantum Dynamics with Trajectories Introduction to Quantum Hydrodynamics, Springer, New York, 2005; Lopreore and Wyatt, Phys Rev Lett, 1999, 82, 5190; Wyatt et al., J Chem Phys, 2001, 114, 5113; Lopreore and Wyatt, J Chem Phys, 2002, 116, 1228; Trahan and Wyatt, J Chem Phys, 2003, 118, 4784; Trahan et al., J Chem Phys, 2005, 122, 164104; Babyuk and Wyatt, J Chem Phys, 2006, 125, 64112) which is based on quantum hydrodynamics to the quantum wavepacket dynamics and applied to several systems including tunneling and nonadiabatic transition. This approach is expected to overcome some disadvantages of the conventional wavepacket dynamics, such as order‐N problem and use of absorbing potential. We applied this method to two‐dimensional model of quantum tunneling system and compared the new approach with the conventional wavepacket simulation since the validity of this method to multidimensional systems is not well known. In the simulation, we adopted two different model potentials (Model I and Model II) and calculated time dependence of the probability density and the tunneling probability in both models, where we showed explicitly that the results of the quantum hydrodynamics are identical with those of the conventional method. Using the moving grid and the regridding algorithm in the quantum hydrodynamics, we can effectively avoid order‐N problem and use of the absorbing potential. In addition to these computational advantages, the flux vector is easily obtained by the quantum hydrodynamics and these vectors field helps us to intuitively understand detailed tunneling dynamics. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
Recent experiments on walking droplets suggest an underlying connection between fluid dynamics and the quantum mechanics. Such experiments may be used to support the de Broglie-Bohm pilot-wave theory. In this paper we show that many quantum-like features of hydrodynamic excitations can be explained in the framework of the parametrically driven nonlinear Schrödinger equation (DNLSE). It is shown that the nonlinear Schrödinger equation (NLSE) describes the pseudoquantum features of a given pseudoparticle in the Sagdeev pseudopotential just as the ordinary linear Schrödinger equation (LSE) describes the quantum nature of real particles. The NLSE is shown to reduce to nonlinear Hamilton-Jacobi equation (NHJE) for the phase function of the complex wavefunction. The origin of the wave-particle dual-character in both LSE and NLSE is explained and basic similarities between the two models is highlighted. It is shown that many more pseudoquantum effects (yet to be explored) such as pseudoentanglement, self-interference effect and quantization of pseudoparticle energy are inherent features of classical fluids. Current investigation suggests that emergence of the quantum nature of fluids is independent from dynamics of the bouncing droplets or their interactions with the surface waves instantaneously created by them. In contrast to previous suggestions, it is remarked that intrinsically nonlinear collective excitations of a fluid can drive any particle even a pseudoparticle to behave quantum mechanically. These collective interactions in hydrodynamic model confirm the important nonlocal character (which is a key aspect of the de Broglie-Bohm pilot-wave theory) of all the pseudoquantum phenomena. The recent hydrodynamic quantum analog experiments and extensive new theoretical models may hopefully enable physicists to unlock the decade long hidden mystery of the quantum weirdness.
In this paper, we introduce (at least formally) a diffusion effect that is based on an axiom postulated by Werner Heisenberg in the early days of quantum mechanics. His statement was that—in quantum mechanics—kinematical quantities such as velocity must be treated as complex matrices. In the hydrodynamic formulation of quantum mechanics according to Madelung, the complex Schrödinger equation is rewritten in terms of two real equations—a continuity equation and a modified Hamilton–Jacobi equation. Considering seriously Heisenberg’s axiom, the velocity occurring in the continuity equation should be replaced by a complex one, thus introducing a diffusion term with an imaginary diffusion coefficient. Therefore, in quantum mechanics, there should be a diffusion effect showing up in the dynamics. This is the case in the time evolution of the free-motion wave packet under time reversal. The maximum returns to the initial position; however, the width of the wave packet does not shrink to its initial width. This effect is obvious but—as far as we know—it is not mentioned in any textbook. In our paper, we discuss this effect in detail and show the connection with a complex version of quantum hydrodynamics.