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.
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.
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.
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.
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.
We show that one-dimensional Bohmian mechanics is unique, in that, the Bohm trajectories are the only solutions that conserve total left (or right) probability. In Brandt et al., Phys. Lett. A, 249 (1998) 265--270, they define quantile motion--unique trajectories are solved by assuming that the total probability on each side of the particle is conserved. They argue that the quantile trajectories are identical to the Bohm trajectories. Their argument, however, fails to notice the gauge freedom in the definition of the quantum probability current. Our paper sidesteps this under-determinedness of the probability current. The one-dimensional probability conservation can be used for higher dimensional problems if the wave function is separable. Several examples are given using total left probability conservation, most notably, the two-slit experiment.
Bohm theory is a formulation of Quantum Mechanics that characterises the state of a quantum system according to both the wave function, as in the conventional formulation, and the coordinates (positions) of all the particles that evolve in time drawing quantum continuous trajectories. Furthermore, a statistical ensemble of all the possible trajectories, raising from the impossibility to know the initial position of all the particles, establishes the exact correspondence with the traditional Quantum Mechanics. From a computational point of view, Bohm theory has found many applications in Chemical Physics especially to develop new methodologies for solving the Schrödinger equation and to address semi-classical approximations of Quantum Mechanics. From a theoretical point of view, the most appealing feature of Bohm theory is its capability to supply a conceptual map between the quantum formalism and our representation of what a chemical system is. Chemical systems are composed of molecules, but the same idea of molecule requires a specific arrangement in the space of particles, i.e., the nuclei of the atoms. The statistical description of conventional Quantum Mechanics on the basis of wave function alone is insufficient to establish a clear correspondence with such a picture of molecules. Indeed, chemists employ usually Classical Mechanics in order to overcome this drawback of the standard quantum theory. On the other hand, if the particles position is included in the quantum formalism, as Bohm theory does, the map can be defined in a self-consistent way. In other words, Bohm theory appears to be the suitable quantum framework to represent molecules and their motion. The chemical representation of molecular systems finds a natural correspondence with a single Bohm trajectory, since it is always implicitly assumed that molecular components have specific spatial position independently of our knowledge about it. Consequently, we develop a quantum method whose fundamental assumption is that a single Bohm trajectory, i.e., a quantum molecular trajectory, describes the molecular systems and the molecular motion correctly. First of all, we examine the correspondence between a single Bohm trajectory and the conventional Quantum Mechanics, without using the ensemble of trajectories. We verify that such a correspondence exists through numerical simulations and we prove formally that the statistical properties of a single Bohm trajectory explain the probabilistic description of Quantum Mechanics. Once the consistency of this original approach has been established, we investigate the predicted properties. For instance, we take into account the constants of motion (such as the energy) corresponding to the time evolution of the coordinates and the behaviour of simple chemical systems, e.g., the vibrational motion of single molecules interacting with a resonant field. In this way, unexpected features of the molecular motion are found. Secondly, we tackle the challenge of describing many components systems (like the chemical systems in ordinary conditions). As a matter of fact, the computation of the Bohm trajectory and of the wave function is extremely demanding. However, the statistical properties of the Bohm trajectory allow the derivation of stochastic theories for examining the dynamics of open quantum systems, i.e., few molecules (or few degrees of freedom) interacting with their environment (the other molecules). One of the developed stochastic methods correlates the dynamics of the reduced density matrix, for the degrees of freedom of interest, to the evolution of the corresponding Bohm coordinates. In other words, the Bohm equation, determining the set of all the particles velocities according to the full wave function, is replaced with a stochastic one that approximates the velocity of a subset of coordinates according to the reduced density matrix. In such a way, the quantum fluctuations induced by the environment are taken into account. The advantage of this method concerns its capability of describing quantum systems, including open quantum systems, in terms of a quantum trajectory. This could allow the understanding of the molecular motion during a spectroscopical experiment. The possibility of investigating reactive systems, such as conformational changes, is particularly interesting. As a matter of fact, chemical reactions can be completely characterised only through the particles motion and we define the suit- able quantum methodology providing a self-consistent description of the molecular motion.