Abstract. Quantum dynamics (i.e., the Schrödinger equation) and classical dynamics (i.e., Hamilton equations) can both be formulated in equal geometric terms: a Poisson bracket defined on a manifold. In this paper we first show that the hybrid quantum-classical dynamics prescribed by the Ehrenfest equations can also be formulated within this general framework, what has been used in the literature to construct propagation schemes for Ehrenfest dynamics. Then, the existence of a well defined Poisson bracket allows to arrive to a Liouville equation for a statistical ensemble of Ehrenfest systems. The study of a generic toy model shows that the evolution produced by Ehrenfest dynamics is ergodic and therefore the only constants of motion are functions of the Hamiltonian. The emergence of the canonical ensemble characterized by the Boltzmann distribution follows after an appropriate application of the principle of equal a priori probabilities to this case. Once we know the canonical distribution of a Ehrenfest system, it is straightforward to extend the formalism of Nosé (invented to do constant temperature Molecular Dynamics by a non-stochastic method) to our Ehrenfest formalism. This work also provides the basis for extending stochastic methods to Ehrenfest dynamics.

We show that various descriptions of quantum mechanics can be represented in geometric terms. In particular, starting with the space of observables and using the momentum map associated with the unitary group, we give a unified geometric description of the different pictures of quantum mechanics. This construction is an alternative to the usual GNS construction for pure states.

In spite of the relevance of the proposal introduced in the recent work A. Abedi, N. T. Maitra and E. K. U. Gross, J. Chem. Phys. 137, 22A530, 2012, there is an important ingredient which is missing. Namely, the proof that the norms of the electronic and nuclear wavefunctions which are the solutions to the nonlinear equations of motion are preserved by the evolution. To prove the conservation of these norms is precisely the objective of this Comment.

We discuss the evolution of purity in mixed quantum/classical approaches to electronic nonadiabatic dynamics in the context of the Ehrenfest model. As it is impossible to exactly determine initial conditions for a realistic system, we choose to work in the statistical Ehrenfest formalism that we introduced in Alonso et al. [J. Phys. A: Math. Theor. 44, 396004 (2011)]. From it, we develop a new framework to determine exactly the change in the purity of the quantum subsystem along with the evolution of a statistical Ehrenfest system. In a simple case, we verify how and to which extent Ehrenfest statistical dynamics makes a system with more than one classical trajectory, and an initial quantum pure state become a quantum mixed one. We prove this numerically showing how the evolution of purity depends on time, on the dimension of the quantum state space D, and on the number of classical trajectories N of the initial distribution. The results in this work open new perspectives for studying decoherence with Ehrenfest dynamics.

The geometrical description of a Hilbert space associated with a quantum system considers a Hermitian tensor to describe the scalar inner product of vectors which are now described by vector fields. The real part of this tensor represents a flat Riemannian metric tensor while the imaginary part represents a symplectic two-form. The immersion of classical manifolds in the complex projective space associated with the Hilbert space allows to pull-back tensor fields related to previous ones, via the immersion map. This makes available, on these selected manifolds of states, methods of usual Riemannian and symplectic geometry. Here, we consider these pulled-back tensor fields when the immersed submanifold contains separable states or entangled states. Geometrical tensors are shown to encode some properties of these states. These results are not unrelated with criteria already available in the literature. We explicitly deal with some of these relations.

Abstract. In this paper we present a survey of the use of differential geometric formalisms to describe Quantum Mechanics. We analyze Schrödinger framework from this perspective and provide a description of the Weyl-Wigner construction. Finally, after reviewing the basics of the geometric formulation of quantum mechanics, we apply the methods presented to the most interesting cases of finite dimensional Hilbert spaces: those of two, three and four level systems (one qubit, one qutrit and two qubit systems). As a more practical application, we discuss the advantages that the geometric formulation of quantum mechanics can provide us with in the study of situations as the functional independence of entanglement witnesses.

In this work we generalize and combine Gibbs and von Neumann approaches to build, for the first time, a rigorous definition of entropy for hybrid quantum-classical systems. The resulting function coincides with the two cases above when the suitable limits are considered. Then, we apply the MaxEnt principle for this hybrid entropy function and obtain the natural candidate for the hybrid canonical ensemble (HCE). We prove that the suitable classical and quantum limits of the HCE coincide with the usual classical and quantum canonical ensembles since the whole scheme admits both limits, thus showing that the MaxEnt principle is applicable and consistent for hybrid systems.

We address one of the open problems in quantization theory recently listed by Rieffel. By developing in detail Connes' tangent groupoid principle and using previous work by Landsman, we show how to construct a strict flabby quantization, which is moreover an asymptotic morphism and satisfies the reality and traciality constraints, on any oriented Riemannian manifold. That construction generalizes the standard Moyal rule. The paper can be considered as an introduction to quantization theory from Connes' point of view.