In this paper, we investigate the time evolution of quantum coherence-the off-diagonal elements of the density matrix of a multistate quantum system-from the perspective of the Wigner-Moyal formalism. This approach provides an exact phase space representation of quantum mechanics. We consider the coherent evolution of nuclear wavepackets in a molecule with two electronic states. For harmonic potentials, the problem is analytically soluble for both a fully quantum mechanical description and a semiclassical description. We highlight the serious deficiencies of the semiclassical treatment of coherence for general systems and illustrate how even qualitative accuracy requires higher order terms in the Moyal expansion to be included. The model provides an experimentally relevant example of a molecular Schrödinger's cat state. The alive and dead cats of the exact two-state quantum evolution collapse into a "zombie" cat in the semiclassical limit-an averaged behavior, neither alive nor dead, leading to significant errors. The inclusion of the Moyal correction restores a faithful simultaneously alive and dead representation of the cat that is experimentally observable.
In this paper, we investigate the time evolution of quantum coherence-the off-diagonal elements of the density matrix of a multistate quantum system-from the perspective of the Wigner-Moyal formalism. This approach provides an exact phase space representation of quantum mechanics. We consider the coherent evolution of nuclear wavepackets in a molecule with two electronic states. For harmonic potentials, the problem is analytically soluble for both a fully quantum mechanical description and a semiclassical description. We highlight the serious deficiencies of the semiclassical treatment of coherence for general systems and illustrate how even qualitative accuracy requires higher order terms in the Moyal expansion to be included. The model provides an experimentally relevant example of a molecular Schrödinger's cat state. The alive and dead cats of the exact two-state quantum evolution collapse into a "zombie" cat in the semiclassical limit-an averaged behavior, neither alive nor dead, leading to significant errors. The inclusion of the Moyal correction restores a faithful simultaneously alive and dead representation of the cat that is experimentally observable.
We investigate the suitability of the Wigner method as a tool for semiclassical dynamics. In spite of appearances, the dynamical time evolution of Wigner phase space densities is found not to reduce to classical dynamics in most circumstances, even as h→0. In certain applications involving highly ’coherent’ density matrices, this precludes direct h-expansion treatment of quantum corrections. However, by selective resummation of terms in the Wigner–Moyal series for the quantum phase space propagation it is possible to arrive at a revised or renormalized classicallike dynamics which solves the difficulties of the direct approach. In this paper, we review the Wigner method, qualitatively introduce the difficulties encountered in certain semiclassical applications, and derive quantitative means of surmounting these difficulties. Possible practical applications are discussed.
The Moyal formalism utilizes the Wigner transform and associated Weyl calculus to define a phase-space representation of quantum mechanics. In this context, the Weyl symbol image of the Heisenberg evolution operator admits a generic semiclassical expansion that is based on classical transport and related $O({\ensuremath{\Elzxh}}^{2})$ quantum corrections. For two atom systems with a mutual pair interaction described by a spherically symmetric potential, the predictive power and convergence properties of this semiclassical expansion are investigated via numerical calculation. The rotational invariance and tensor structure present are used to simplify the semiclassical dynamics to the point where numerical computation in the six-dimensional phase space is feasible. For a variety of initial Gaussian wave functions and a selection of different observables, the $O({\ensuremath{\Elzxh}}^{0})$ and $O({\ensuremath{\Elzxh}}^{2})$ approximations for time dependent expectation values are determined. The interactions used are the Lennard-Jones potentials, which model helium, neon, and argon. The numerical results obtained provide a first demonstration of the practicality and usefulness of Moyal quantum mechanics in the analysis of realistic atomic systems.
ABSTRACT: The concept of open quantum system is very broad and it is related to the ability of measuring only certain degree of freedoms of a particular system. Although this idea is relatively simple, the separation between the system of interest, the degree of freedoms that are accesible experimentally, and the reservoir, the degree of freedoms that are not accesible experimentally, is not always clear. For instance, in molecular systems, electronic spectroscopy has access only to electronic degree of freedoms so that the nuclear and vibrational degree of freedom become the reservoir, this makes its description not trivial. This scenario leads to have non-trivial and structured reservoirs and to develop powerful tools to analyze them. The hallmark of non-trivial and structured reservoirs is the non-Markovian dynamics. By translating the Feynman and Vernon influence functional approach into phase-space representation, we develop two theories of semiclassical evolution of the Wigner function of the system of interest that incorporate non-Markovian dynamics and highly non-trivial quantum effects such as non-locality of quantum mechanics: (i) We translate the Caldeira-Leggett model into phase-space representation of quantum mechanics and (ii) we consider the possibility of having non-linear baths and therefore, truly quantum reservoirs. During the last forty years the study of energy loss and coherence in quantum systems has been based on the Ullersma-Caldeira-Leggett model, a model that describes the environment of quantum systems of interest as a collection of harmonic oscillators with classical evolution. We constructed this model in the Wigner-Weyl representation of quantum mechanics and discuss the classical nature of the evolution of the bath modes and the semiclassical evolution of the central system. As an application of the semiclassical Wigner propagator, the non-Markovian time evolution under the Morse potencial is analyzed. There, it is clear how decohering processes shrink the propagator to smaller regions of phase space implying that the dynamics become more local, i.e., more classical. The current level of experimentation and control of physical systems have called into question the validity of the model in, one hand, molecular systems (e.g. photosynthetic complexes immersed in solvents, chemical systems in liquid phase or gas and manipulated with intense laser pulses) and, in the other hand, solid state systems (e.g. Josephson junctions, spins in quantum dots or "spinning ice"). Given the importance of these systems in the development of new quantum technologies and in the understanding of quantum phenomena in mesoscopic systems, it has become necessary to develop new models of the environment and efficient methodologies with quantitative prediction power. However, some of them are artificial modifications of the Ullersma-Caldeira-Leggett model without solid and clean physical support. Here we formulated a general framework that allows the study of quantum correlations in quantum systems in the presence of non-harmonic thermal baths (e.g. baths formed by strongly coupled diatomic molecules). This formulation will allow a more precise and quantitative description of processes such as the transport of excitons in photosynthetic complexes, the transfer of heat in solid state devices, among others. Results clearly show the non-classical time dynamics of the bath modes. The implementation of this particular theory remains, however, as a challenge.
In this Master's thesis, we give a pedagogical introduction to the semiclassical analysis of wave dynamics in single-band and multi-band systems. We show how the semiclassical evolutions of Wigner functions can approximate the dynamics of wave packet centers and wave packet deformations. Three systems of increasing complexity are considered: the quantum harmonic oscillator and the quantum anharmonic oscillator as single-band systems, and the Dirac oscillator as a two-band system. We explain the origins of the first-order semiclassical corrections (Moyal, Littlejohn-Flynn, and Berry) in the equations of motion and examine their effects on predictive accuracy.
Another focus is set on the conditions for validity of the semiclassical analysis. For both the quantum anharmonic and the Dirac oscillators, a dimensionless parameter controlling the accuracy of the approximation is identified. In multi-band systems, the formalism applies only to states within a single adiabatic subspace, which, for the Dirac oscillator, corresponds to an energy branch. This motivates the construction of single-branch almost coherent states: approximately Gaussian wave packets formed by superpositions of states from a single energy branch. Their centers undergo oscillations with an aperiodic envelope. These states enable comparison between semiclassical Wigner function evolution and the commonly used Sundaram-Niu formalism. We show that semiclassical Wigner function evolution captures deformation-related dynamics, including the initial decay of oscillations, which the Sundaram-Niu formalism cannot describe by construction.
Additionally, exact quantum evolution reveals partial relocalization of these single-branch almost coherent states, a phenomenon that cannot be captured by the semiclassical evolution.
We systematically investigate master equations involving double-bracket dissipators in the classical limit. Dissipators defined by double commutators arise naturally in dephasing dynamics, while those defined by double anticommutators are typically associated with noisy Hamiltonians. The classical limit of such master equations is derived by reformulating the dissipative open dynamics in phase space using the Wigner-Weyl transform and Moyal bracket formalism, and by identifying the leading-order terms in a systematic ℏ-expansion. We first analyze a double-commutator master equation associated with energy diffusion, and then turn to master equations containing a double anticommutator with the system Hamiltonian, recently derived in the context of noisy non-Hermitian systems. For both classes of double-bracket equations, we establish a gradient-flow representation of the dynamics within both the quantum and semiclassical formalisms. We further study the semiclassical evolution generated by double-bracket master equations for the harmonic (integrable) and driven anharmonic (chaotic) oscillators, considering both classical and quantum initial states. The dynamics are characterized through several observables, including mean position, momentum, and energy. The quantumness of the time-evolved state is assessed via the Wigner logarithmic negativity, and the interplay between double-bracket dissipation and chaotic dynamics is examined in detail. Finally, we extend our analysis to generalized master equations involving higher-order nested brackets, which arise naturally as a time-continuous formulation of spectral filtering techniques widely used in the numerical simulation of quantum systems.
In quantum theory, a particle is allowed to be in a state of coherent superposition among a set of orthogonal states. A vivid picture of this concept is the “Schrödinger cat”: a cat is alive and dead simultaneously. This would be no surprise if one means a large number of an ensemble of cats with 50% alive and 50% dead. But, “Schrödinger cat” is a cat. People are talking about a cat being alive and dead simultaneously. In mathematics, the best word to characterize the relationship between states “alive” and “dead” is perhaps “orthogonal”. In quantum mechanics, the superposition of orthogonal states is used to describe the state of a quantum object, or a particle. The superposition principle is indeed a mystery compared to our everyday classical life experience. Beyond the superposition of orthogonal single-particle states, the superposition of orthogonal multi-particle states represents an even more troubling concept in classical theory.