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The Journal of Physical Chemistry A

Monte Carlo Bohmian Dynamics from Trajectory Stability Properties

Jian Liu, Nancy Makri

Published May 28, 2004• 40 citations

Abstract

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.

DOI: 10.1021/jp040149n

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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.

Quantum trajectories, originating from the de Broglie–Bohm hydrodynamic description of quantum mechanics, are used to construct time-correlation functions in an initial value representation. The formulation is fully quantum mechanical and the resulting equations for the correlation functions are similar in form to their semiclassical analogs but do not require the computation of the stability or monodromy matrix or conjugate points. We then move to a local trajectory description by evolving the cumulants of the wave function along each individual path. The resulting equations of motion are an infinite hierarchy, which we truncate at a given order. We show that time-correlation functions computed using these approximate quantum trajectories can be used to accurately compute the eigenvalue spectrum for various potential systems.

We report on a Monte Carlo method that generates one-dimensional trajectories for Bohm's formulation of quantum mechanics that doesn't involve differentiation or integration of any equations of motion. At each time, t=nδt (n=1,2,3,...), N particle positions are randomly sampled from the quantum probability density. Trajectories are built from the sorted N sampled positions at each time. These trajectories become the exact Bohm solutions in the limits N->\infty and δt -> 0. Higher dimensional problems can be solved by this method for separable wave functions. Several examples are given, including the two-slit experiment.

Bohmian mechanics is an alternative formulation of quantum mechanics that incorporates the familiar and intuitive picture of particles moving along trajectories and yet predicts the same results as the more widely accepted Copenhagen interpretation. In recent years there has been renewed interest in this Bohmian view, in part for the novel approach that it suggests to certain problems, such as decay processes, both from a theoretical and computational stand point. In this thesis we focus on using the concepts introduced by the Bohmian framework as a practical computational tool. I evaluate a number of implementations of the Bohmian method, get a sense of their strengths and weaknesses and attempt to overcome some stability issues that arise. For problems in one-dimension (lD), accurate solutions of the time-dependent Schrodinger equation produce a wave function from which Bohmian trajectories can be computed by integrating along flux lines. For direct integration of the quantum Hamilton-Jacobi equations, the main problems that arise are related to evauating the quantum potential (QP), especially in regions of low probability density. Sufficient accuracy is required to avoid unphysical trajectory crossings. A number of interpolation schemes were investigated, and smoothed splines with special treatment of edge effects gave the best results. For problems in 2D the alternating direction implicit (ADI) method was employed to produce the wave function. Ways of dealing with unphysical reflections from the boundaries of a finite size domain were studied. The use of cellular automata, especially the lattice-Boltzmann method (LBM) were also considered. Here Bohm trajectories would be propagated by following a small set of rules. The main problem identified is that, unless a scheme can be found in which the quantum potential is self-generating from an equation of continuity, the overhead of computing the QP at each time step, is prohibitive.

The theoretical framework of the mixed quantum-classical description given by Burghardt and Parlant [J. Chem. Phys. 120, 3055 (2004)] is detailed. A representation in terms of partial hydrodynamic moments is developed, the dynamics of which is determined by a hierarchy of equations derived from the quantum Liouville equation. Exact equations of motion are obtained, whose quantum-classical approximants are associated with a fluid-dynamical trajectory representation which couples classical variables to quantum hydrodynamic variables. The latter evolve under a generalized hydrodynamic force which also depends upon the classical phase-space variables. The hydrodynamic moment description is shown to be closely connected to mixed quantum-classical phase-space methods.

A new approach to the coupling of quantum and classical dynamics is developed, by combining a hydrodynamic, Bohmian description for the quantum subsystem with a Liouville-space description for the classical subsystem. To this end, partial hydrodynamic moments are introduced, the dynamics of which is determined by a hierarchy of equations derived from the quantum Liouville equation. We focus on pure states (wave functions) and introduce a trajectory representation in a hybrid hydrodynamic-Liouvillian phase space. The interleaved trajectory dynamics is guided by a new type of quantum force. For illustration, we consider a pair of bilinearly coupled harmonic oscillators, for which the method is exact.