The ontological interpretation of Bohmian quantum mechanics, through a particle's visual trajectory of motion, reconstitutes realism and determinism (and thus causality) in a quantum system. There also exists a similar but distinctive class of interpretation under Bohmian quantum mechanics, called the hydrodynamical interpretation. Here, the trajectories of the probability fluid flow play a significant computational role. The flow of the probability density visually helps chemists and engineers to solve the corresponding quantum hydrodynamical equations of motion. This particular computational scheme for the numerical solutions is called ‘the quantum trajectory method.' The success of the quantum trajectory method demonstrates the power of visual illustrations and metaphors in representing and analyzing quantum systems.
The ontological interpretation of Bohmian quantum mechanics, through a particle's visual trajectory of motion, reconstitutes realism and determinism (and thus causality) in a quantum system. There also exists a similar but distinctive class of interpretation under Bohmian quantum mechanics, called the hydrodynamical interpretation. Here, the trajectories of the probability fluid flow play a significant computational role. The flow of the probability density visually helps chemists and engineers to solve the corresponding quantum hydrodynamical equations of motion. This particular computational scheme for the numerical solutions is called ‘the quantum trajectory method.' The success of the quantum trajectory method demonstrates the power of visual illustrations and metaphors in representing and analyzing quantum systems.
The quantum trajectory method in the hydrodynamical formulation of Madelung-Bohm-Takabayasi quantum mechanics is an example of showing the cognitive importance of scientific illustrations and metaphors in computational quantum chemistry and electrical engineering. The method involves several numerical schemes of solving a set of hydrodynamical equations of motion for probability density fluids, based on the propagation of those probability density trajectories. The quantum trajectory method gives rise to, for example, an authentic quantum electron transport theory of motion to, among others, classically-minded applied scientists who probably have less of a commitment to traditional quantum mechanics. They were not the usual audience of quantum mechanics and simply choose to use a non-Copenhagen type interpretation to their advantage. Thus, the metaphysical issues physicists had a trouble with are not the main concern of the scientists. With the advantages of a visual and illustrative trajectory, the quantum theory of motion by Bohm effectively bridges quantum and classical physics, especially, in the mesoscale domain. Without having an abrupt shift in actions and beliefs from the classical to the quantum world, scientists and engineers are able to enjoy human cognitive capacities extended into the quantum mechanical domain.
Bohmian mechanics is endowed with an ontological package that supposedly allows to solve the main interpretational problems of quantum mechanics. We are concerned in this work by the emergence of classicality from the quantum mechanical substrate. We will argue that although being superficially attractive, the de Broglie-Bohm interpretation does not shed new light on the quantum-to-classical transition. This is due to nature of the dynamical law of Bohmian mechanics by which the particles follow the streamlines of the probability flow. As a consequence, Bohmian trajectories can be highly non-classical even when the wavefunction propagates along classical trajectories, as happens in semiclassical systems. In order to account for classical dynamics, Bohmian mechanics needs non-spreading and non-interfering wave packets: this is achieved for practical purposes by having recourse to decoherence and dense measurements. However one then faces the usual fundamental problems associated with the meaning of reduced density matrices. Moreover the specific assets of the de Broglie-Bohm interpretation – in particular the existence of point-like particles pursuing well-defined trajectories – would play no role in accounting for the emergence of classical dynamics.
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].
Abstract Despite the successful development of quantum chemistry, the deep breakdown between the conceptual basis of standard quantum mechanics and some implicit ontological assumptions of quantum chemistry is only rarely acknowledged. In fact, in the framework of standard quantum mechanics, quantum systems are not individual objects in the philosophical sense: they cannot be individualized by their positions in space and time and, as a consequence, they have no trajectories. By contrast, the basic magnitude in quantum chemistry is the electronic density, which is commonly interpreted in terms of the definite positions occupied by the individual electron in its motion around the nucleus. In the present paper, it will be argued that Bohmian Mechanics offers an ontological picture that is much closer to the quantum chemists’ way of conceiving their research field.
Perhaps because of the popularity that trajectory-based methodologies have always had in Chemistry and the important role they have played, Bohmian mechanics has been increasingly accepted within this community, particularly in those areas of the theoretical chemistry based on quantum mechanics, e.g., quantum chemistry, chemical physics, or physical chemistry. From a historical perspective, this evolution is remarkably interesting, particularly when the scarce applications of Madelung's former hydrodynamical formulation, dating back to the late 1960s and the 1970s, are compared with the many different applications available at present. As also happens with classical methodologies, Bohmian trajectories are essentially used to described and analyze the evolution of chemical systems, to design and implement new computational propagation techniques, or a combination of both. In the first case, Bohmian trajectories have the advantage that they avoid invoking typical quantum-classical correspondence to interpret the corresponding phenomenon or process, while in the second case quantum-mechanical effects appear by themselves, without the necessity to include artificially quantization conditions. Rather than providing an exhaustive revision and analysis of all these applications (excellent monographs on the issue are available in the literature for the interested reader, which can be consulted in the bibliography here supplied), this Chapter has been prepared in a way that it may serve the reader to acquire a general view (or impression) on how Bohmian mechanics has permeated the different traditional levels or pathways to approach molecular systems in Chemistry: electronic structure, molecular dynamics and statistical mechanics. This is done with the aid of some illustrative examples -- theoretical developments in some cases and numerical simulations in other cases.
Quantum hydrodynamics is a formulation of quantum mechanics based on the probability density and flux (current) density of a quantum system. It can be used to define trajectories which allow for a particle-based interpretation of quantum mechanics, commonly known as Bohmian mechanics. However, quantum hydrodynamics rests on the usual time-dependent formulation of quantum mechanics where time appears as a parameter. This parameter describes the correlation of the state of the quantum system with an external system -- a clock -- which behaves according to classical mechanics. With the Exact Factorization of a quantum system into a marginal and a conditional system, quantum mechanics and hence quantum hydrodynamics can be generalized for quantum clocks. In this article, the theory is developed and it is shown that trajectories for the quantum system can still be defined, and that these trajectories depend conditionally on the trajectory of the clock. Such trajectories are not only interesting from a fundamental point of view, but they can also find practical applications whenever a dynamics relative to an external time parameter is composed of "fast" and "slow" degrees of freedom and the interest is in the fast ones, while quantum effects of the slow ones (like a branching of the wavepacket) cannot be neglected. As an illustration, time- and clock-dependent trajectories are calculated for a model system of a non-adiabatic dynamics, where an electron is the quantum system, a nucleus is the quantum clock, and an external time parameter is provided, e.g. via an interaction with a laser field that is not treated explicitly.