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arXiv:2108.01482 · The Journal of Geometric Mechanics

Koopman wavefunctions and classical states in hybrid quantum–classical dynamics

François Gay–Balmaz, CNRS and École Normale Supérieure, Laboratoire de Météorologie Dynamique, Paris, France, Cesare Tronci

Published Jan 1, 2022• 16 citations
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Abstract

We deal with the reversible dynamics of coupled quantum and classical systems. Based on a recent proposal by the authors, we exploit the theory of hybrid quantum–classical wavefunctions to devise a closure model for the coupled dynamics in which both the quantum density matrix and the classical Liouville distribution retain their initial positive sign. In this way, the evolution allows identifying a classical and a quantum state in interaction at all times, thereby addressing a series of stringent consistency requirements. After combining Koopman's Hilbert-space method in classical mechanics with van Hove's unitary representations in prequantum theory, the closure model is made available by the variational structure underlying a suitable wavefunction factorization. Also, we use Poisson reduction by symmetry to show that the hybrid model possesses a noncanonical Poisson structure that does not seem to have appeared before. As an example, this structure is specialized to the case of quantum two-level systems.

DOI
10.3934/jgm.2022019

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We deal with the reversible dynamics of coupled quantum and classical systems. Based on a recent proposal by the authors, we exploit the theory of hybrid quantum–classical wavefunctions to devise a closure model for the coupled dynamics in which both the quantum density matrix and the classical Liouville distribution retain their initial positive sign. In this way, the evolution allows identifying a classical and a quantum state in interaction at all times, thereby addressing a series of stringent consistency requirements. After combining Koopman's Hilbert-space method in classical mechanics with van Hove's unitary representations in prequantum theory, the closure model is made available by the variational structure underlying a suitable wavefunction factorization. Also, we use Poisson reduction by symmetry to show that the hybrid model possesses a noncanonical Poisson structure that does not seem to have appeared before. As an example, this structure is specialized to the case of quantum two-level systems.
Upon revisiting the Hamiltonian structure of classical wavefunctions in Koopman-von Neumann theory, this paper addresses the long-standing problem of formulating a dynamical theory of classical-quantum coupling. The proposed model not only describes the influence of a classical system onto a quantum one, but also the reverse effect-the quantum backreaction. These interactions are described by a new Hamiltonian wave equation overcoming shortcomings of currently employed models. For example, the density matrix of the quantum subsystem is always positive definite. While the Liouville density of the classical subsystem is generally allowed to be unsigned, its sign is shown to be preserved in time for a specific infinite family of hybrid classical-quantum systems. The proposed description is illustrated and compared with previous theories using the exactly solvable model of a degenerate two-level quantum system coupled to a classical harmonic oscillator.
A gauge-invariant wave equation for the dynamics of hybrid quantum–classical systems is formulated by combining the variational setting of Lagrangian paths in continuum theories with Koopman wavefunctions in classical mechanics. We identify gauge transformations with unobservable phase factors in the classical phase-space and we introduce gauge invariance in the variational principle underlying a hybrid wave equation previously proposed by the authors. While the original construction ensures a positive-definite quantum density matrix, the present model also guarantees the same property for the classical Liouville density. After a suitable wavefunction factorization, gauge invariance is achieved by resorting to the classical Lagrangian paths made available by the Madelung transform of Koopman wavefunctions. Due to the appearance of a phase-space analogue of the Berry connection, the new hybrid wave equation is highly nonlinear and it is proposed here as a platform for further developments in quantum–classical dynamics. Indeed, the associated model is Hamiltonian and appears to be the first to ensure a series of consistency properties beyond positivity of quantum and classical densities. For example, the model possesses a quantum–classical Poincaré integral invariant and its special cases include both the mean-field model and the Ehrenfest model from chemical physics.
Upon revisiting the Hamiltonian structure of classical wavefunctions in Koopman-von Neumann theory, this paper addresses the long-standing problem of formulating a dynamical theory of classical-quantum coupling. The proposed model not only describes the influence of a classical system onto a quantum one, but also the reverse effect -- the quantum backreaction. These interactions are described by a new Hamiltonian wave equation overcoming shortcomings of currently employed models. For example, the density matrix of the quantum subsystem is always positive-definite. While the Liouville density of the classical subsystem is generally allowed to be unsigned, its sign is shown to be preserved in time for a specific infinite family of hybrid classical-quantum systems. The proposed description is illustrated and compared with previous theories using the exactly solvable model of a degenerate two-level quantum system coupled to a classical harmonic oscillator.
Motivated by models of mixed quantum-classical hybrid theories, we consider the representation of classical observables as Hilbert-space operators based on van Hove's unitary representation of contact transformations. This leads to a reformulation of classical mechanics where the phase space density satisfies the Liouville equation and, more importantly, classical observables are represented by van Hove operators that satisfy a commutation algebra isomorphic to the classical Poisson algebra of functions in phase space. Thus, this Hilbert space approach captures all the essential features of the phase space formulation of classical mechanics in that it reproduces its algebraic structure -- something that is not achieved by other approaches such as the Koopman-von Neumann theory. As an important feature, the definition of appropriate physical states in this formalism imposes certain natural requirements on the phase of the classical wave function, which ensure correct expectation values for the observables. Furthermore, we discuss how to extend the approach to the hybrid van Hove theory of mixed classical-quantum systems and illustrate its application with the example of interacting classical and quantum oscillators. Finally, we focus on the question of how hybrid van Hove theory evades no-go theorems on mixed classical-quantum systems and point to the various assumptions of the no-go theorems that do not apply to our approach. This demonstrates that these no-go theorems are not universally applicable, contrary to their original claims.
Abstract Descriptions of classical mechanics in Hilbert space go back to the work of Koopman and von Neumann in the 1930s. Decades later, van Hove derived a unitary representation of the group of contact transformations which recently has been used to develop a novel formulation of classical mechanics in Hilbert space. This formulation differs from the Koopman-von Neumann theory in many ways. Classical observables are represented by van Hove operators, which satisfy a commutation algebra isomorphic to the Poisson algebra of functions in phase space. Moreover, these operators are both observables and generators of transformations, which makes it unnecessary to introduce unobservable auxiliary operators as in the Koopman-von Neumann theory. In addition, for consistency with classical mechanics, a constraint must be imposed that fixes the phase of the wavefunction. The approach can be extended to hybrid mixed classical-quantum systems in Hilbert space. The formalism is applied to the measurement of a quantum two-level system (qubit) by a classical apparatus.
Abstract We consider the interaction dynamics of a classical oscillator and a quantum two-level system for different pure-dephasing Hamiltonians of the type H ˆ ( q , p ) = H C ( q , p ) 1 + H I ( q , p ) σ ˆ z . This type of systems represents a severe challenge for popular hybrid quantum–classical descriptions. For example, in the case of the common Ehrenfest model, the classical density evolution is shown to decouple entirely from the pure-dephasing quantum dynamics. We focus on a recently proposed hybrid wave equation that is based on Koopman’s wavefunction description of classical mechanics. This model retains quantum–classical correlations whenever a coupling potential is present. Here, several benchmark problems are considered and the results are compared with those arising from fully quantum dynamics. A good agreement is found for a series of study cases involving harmonic oscillators with linear and quadratic coupling, as well as time-varying coupling parameters. In all these cases the classical evolution coincides exactly with the oscillator dynamics resulting from the fully quantum description. In the special case of time-independent coupling involving a classical oscillator with varying frequency, the quantum Bloch rotation exhibits peculiar features that escape from the hybrid description. In addition, nonlinear corrections to the harmonic Hamiltonian lead to an overall growth of decoherence at long times, which is absent in the fully quantum treatment.