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Molecular Physics

Interacting quantum trajectories for particles with spin 1/2

Richard Lombardini, Bill Poirier

Published Mar 28, 2024• 4 citations
Publisher

Abstract

In recent decades, the de Broglie-Bohm or ‘pilot wave’ interpretation of quantum mechanics–especially its concept of the ‘quantum trajectory’–has inspired a plethora of computational methods in molecular and chemical physics. One particularly promising subclass of such methods are the ‘interacting quantum trajectory’ (IQT) methods, for which an ensemble of trajectories is propagated independently of–and without any recourse to–an underlying wavefunction. In this work, an IQT version of the Pauli equation is developed–enabling spin to be incorporated into IQT theories for the first time, to the authors' knowledge. The new trajectory-based dynamical equations are then used to solve two iconic quantum problems involving spin: the ‘quantum spin flipper’, and the Stern-Gerlach experiment.

DOI
10.1080/00268976.2024.2334805

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In recent decades, the de Broglie-Bohm or ‘pilot wave’ interpretation of quantum mechanics–especially its concept of the ‘quantum trajectory’–has inspired a plethora of computational methods in molecular and chemical physics. One particularly promising subclass of such methods are the ‘interacting quantum trajectory’ (IQT) methods, for which an ensemble of trajectories is propagated independently of–and without any recourse to–an underlying wavefunction. In this work, an IQT version of the Pauli equation is developed–enabling spin to be incorporated into IQT theories for the first time, to the authors' knowledge. The new trajectory-based dynamical equations are then used to solve two iconic quantum problems involving spin: the ‘quantum spin flipper’, and the Stern-Gerlach experiment.
In this work we present a numerical analysis of the so-called ‘interacting quantum trajectory method’ (IQTM), which is based on a formal theory developed by Poirier [Bohmian mechanics without pilot waves, Chem. Phys. 370 (2010), pp. 4–14.], and later extended by Schiff and Poirier [Communication: Quantum mechanics without wavefunctions, J. Chem. Phys. 136 (2012), p. 031102.], for representing the quantum mechanical state of a particle in terms of an ensemble of Bohmian quantum trajectories. This has led to a number of numerical algorithms over the years, mostly for time-independent applications. A numerically robust, exact time-dependent wavepacket propagation scheme would have to await the refinements of Dupuy et al. [L. Dupuy, F. Talotta, F. Agostini, D. Lauvergnat, B. Poirier, and Y. Scribano, Adiabatic and nonadiabatic dynamics with interacting quantum trajectories, J. Chem. Theory Comput. 18 (2022), pp. 6447–6462.], which serves as the starting point for our continued development in the present study. Here we will discuss the numerical protocols comprising IQTM, and present detailed error analysis for several 1D model problems involving simple free particles and oscillators. These studies reveal some key advantages of IQTM; however, they also highlight problems for which the algorithms need further work.
A salient feature of de Broglie-Bohm (dBB) quantum theory is that particles have determinate positions at all times and in all physical contexts. Hence, the trajectory of a particle is a well-defined concept. One then may expect that the closely related notion of inertial trajectory is also unproblematically defined. I show that this expectation is not met. I provide a framework that deploys six different ways in which dBB theory can be interpreted, and I state that only in the canonical interpretation the concept of inertial trajectory is the customary one. However, in this interpretation the description of the dynamical interaction between the pilot-wave and the particles, which is crucial to distinguish inertial from non-inertial trajectories, is affected by serious difficulties, so other readings of the theory intend to avoid them. I show that in the alternative interpretations the concept at issue gets either drastically altered, or plainly undefined. I also spell out further conceptual difficulties that are associated to the redefinitions of inertial trajectories, or to the absence of the concept.
A salient feature of de Broglie-Bohm quantum theory is that particles have de-terminate positions at all times and in all physical contexts. Hence, the trajec-tory of a particle is a well-defined concept. One then may expect that the closely related notion of inertial trajectory is also unproblematically defined. I show that this expectation is not met. I provide a framework that deploys six different ways in which de Broglie-Bohm theory can be interpreted, and I state that only in the canonical interpretation the concept of inertial trajectory is the customary one. However, in this interpretation the description of the dynamical interac-tion between the pilot-wave and the particles, which is crucial to distinguish inertial from non-inertial trajectories, is affected by serious difficulties, so other readings of the theory intend to avoid them. I show that in the alternative in-terpretations the concept at issue gets either drastically altered, or plainly un-defined. I also spell out further conceptual difficulties that are associated to the redefinitions of inertial trajectories, or to the absence of the concept.
The Stern-Gerlach experiment is the fundamental experiment in order to exhibit the quantization of spin and understand the measurement problem in quantum mechanics. However, although the Stern-Gerlach experiment plays an essential role in the teaching of quantum mechanics, no complete analysis of this experiment using Pauli spinors is presented in the pedagogical literature. This paper presents such an analysis and develops implications for the theory of quantum measurement. We first propose an analytic expression of both the wave function and the probability density in the Stern-Gerlach experiment. Our explicit solution is obtained via a complete integration of the Pauli equation over time and space. The probability density evolution describes a slipping of the wave packet into two separate packets due to the measurement device, but it cannot account for impacts. We therefore calculate the de Broglie-Bohm trajectories, which not only explain impacts naturally, but also accounts for the spin quantization following the magnetic field gradient. It is then possible to propose a clear explanation of measurement effects in the Stern-Gerlach experiment.
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 ψψψ. Given a Schrodinger wave function ψψψ, we use its value ψ0ψ_0ψ0​ at some fixed time (say, t=0t = 0t=0) to define the probability measure ∣ψ0∣2dx|ψ_0|^2 {\rm d}x∣ψ0​∣2dx on the system configuration space MMM (=Rn=\mathbb{R}^n=Rn). On the resulting probability space M0\mathcal{M}_0M0​, we introduce a stochastic process ξ(t)ξ(t)ξ(t) corresponding to the Heisenberg position operator XH(t)X_H(t)XH​(t) such that, in the Heisenberg state ∣ψh⟩|ψ_h\rangle∣ψh​⟩ corresponding to ψ0ψ_0ψ0​, the expectation value of XH(t)X_H(t)XH​(t) equals that of ξ(t)ξ(t)ξ(t) in M0\mathcal{M}_0M0​. This condition leads to the de Broglie-Bohm guidance equation for the sample paths of the process ξ(t)ξ(t)ξ(t) which are, therefore, Bohmian trajectories supposedly representing time-evolutions of individual members of the ψ0ψ_0ψ0​-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 “pilot-wave” theory replaces the paradoxical wave-particle duality of ordinary quantum theory with a more mundane and literal kind of duality: each individual photon or electron comprises a quantum wave (evolving in accordance with the usual quantum mechanical wave equation) and a particle that, under the influence of the wave, traces out a definite trajectory. The definite particle trajectory allows the theory to account for the results of experiments without the usual recourse to additional dynamical axioms about measurements. Instead, one need simply assume that particle detectors click when particles arrive at them. This alternative understanding of quantum phenomena is illustrated here for two elementary textbook examples of one-dimensional scattering and tunneling. We introduce a novel approach to reconcile standard textbook calculations (made using unphysical plane-wave states) with the need to treat such phenomena in terms of normalizable wave packets. This approach allows for a simple but illuminating analysis of the pilot-wave theory's particle trajectories and an explicit demonstration of the equivalence of the pilot-wave theory predictions with those of ordinary quantum theory.