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arXiv:1911.13033

Time in quantum mechanics: A fresh look on quantum hydrodynamics and quantum trajectories

Axel Schild

Published Nov 29, 2019• 0 citations
arXivHTMLPDF

Abstract

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.

DOI
10.48550/arxiv.1911.13033

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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.
The local conservation of a physical quantity whose distribution changes with time is mathematically described by the continuity equation. The corresponding time parameter, however, is defined with respect to an idealized classical clock. We consider what happens when this classical time is replaced by a nonrelativistic quantum-mechanical description of the clock. From the clock-dependent Schr\"odinger equation (as an analog of the time-dependent Schr\"odinger equation) we derive a continuity equation, where, instead of a time derivative, an operator occurs that depends on the flux (probability current) density of the clock. This clock-dependent continuity equation can be used to analyze the dynamics of a quantum system and to study degrees of freedom that may be used as internal clocks for an approximate description of the dynamics of the remaining degrees of freedom. As an illustration, we study a simple model for coupled electron-nuclear dynamics and interpret the nuclei as quantum clock for the electronic motion. We find that whenever the Born-Oppenheimer approximation is valid, the continuity equation shows that the nuclei are the only relevant clock for the electrons.
Quantum trajectory calculations for electrons are a useful tool in the field of molecular dynamics, e.g. to understand processes in ultrafast spectroscopy. They have, however, two limitation: On the one hand, such calculations are typically based on the Born-Oppenheimer approximation (BOA) and the electron dynamics for stationary nuclei is considered, thus neglecting quantum effects of the nuclei. On the other hand, even if the quantum nuclear motion would be taken into account, a BOA dynamics on a single potential energy surface would not provide any electron trajectories because the electronic part is treated as a stationary problem. By using the exact factorization method, we overcome these limitations and generalize the theory of electronic quantum trajectories to a fully quantum-mechanical treatment of the nuclei. After reviewing the time-dependent theory of quantum hydrodynamics and quantum trajectories, we show that the nuclei can be viewed as a quantum clock for the electronic motion and we develop a fully quantum-mechanical clock-dependent version of quantum hydrodynamics. This theory is used to obtain electronic trajectories for quantum nuclei, as is exemplified for a model system of a proton-coupled electron transfer dynamics. Our work generalizes the concept of quantum trajectories and lays the foundations for the development of trajectory-based simulation methods of electron dynamics beyond the BOA.
Mermin's "shut up and calculate!" somehow summarizes the most widely accepted view on quantum mechanics. This conception has led to a rather constraining way to think and understand the quantum world. Nonetheless, a closer look at the principles and formal body of this theory shows that, beyond longstanding prejudices, there is still room enough for alternative tools. This is the case, for example, of Bohmian mechanics. As it is discussed here, there is nothing contradictory or wrong with this hydrodynamical representation, which enhances the dynamical role of the quantum phase to the detriment (to some extent) of the probability density. The possibility to describe the evolution of quantum systems in terms of trajectories or streamlines is just a direct consequence of the fact that Bohmian mechanics (quantum hydrodynamics) is just a way to recast quantum mechanics in the more general language of the theory of characteristics. Misconceptions concerning Bohmian mechanics typically come from the fact that many times it is taken out of context and considered as an alternative theory to quantum mechanics, which is not the case. On the contrary, an appropriate contextualization shows that Bohmian mechanics constitutes a serious and useful representation of quantum mechanics, at the same level as any other quantum picture, such as Schrödinger's, Heisenberg's, Dirac's, or Feynman's, for instance. To illustrate its versatility, two phenomena will be briefly considered, namely dissipation and light interference.
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.
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 hydrodynamic analogy for quantum mechanics is developed in a quantum phase-space representation. The key technical step in this development is the formulation of a phase-space flux (or current) density expression. Lagrangian fluid trajectories in phase space are explicitly found as solutions to a set of first-order ordinary differential equations which are formulated without making semiclassical approximation to the quantum dynamics. These fluid trajectories may be used to construct sharp structures in quantum phase space in the same way that one uses classical trajectories in classical mechanics. While these sharp structures do not themselves represent states, their properties ``control'' the dynamics of states in a manner familiar from the theory of first-order flows. The formalism reduces to Liouville dynamics in the classical limit, \ensuremath{\Elzxh}\ensuremath{\rightarrow}0. In addition to several analytic applications to the pure- and mixed-state dynamics, the approach is numerically implemented for tunneling dynamics in a double-well problem. A new picture for quantum tunneling emerges where the tunneling transport occurs when density spirals outward from one well along real-valued fluid trajectories and then into the other well. The tunneling is found to occur through localized portals, or ``flux gates'' in the phase space. We advocate the phase-space hydrodynamic model as a general tool to understand classical quantum correspondence.