arXiv subjects

J. Clemente-Gallardo

Publications and source records attributed to J. Clemente-Gallardo.

At least 19 recordsLinked to original sources

arXiv2025

Hybrid quantum-classical systems: statistics, entropy, microcanonical ensemble and its connection to the canonical ensemble

We describe in detail a mathematical framework in which statistical ensembles of hybrid classical-quantum systems can be properly described. We show how a maximum entropy principle can be applied to derive the microcanonical ensemble of hybrid systems. We investigate its properties, and in particular how the microcanonical ensemble and its marginal classical and quantum ensembles can be defined for arbitrarily small range of energies for the whole system. We show how, in this situations, the ensembles are well defined for a continuum of energy values, unlike the purely quantum microcanonical ensemble, thus proving that hybrid systems translate properties of classical systems to the quantum realm. We also analyze the relation with the hybrid canonical ensemble by considering the microcanonical ensemble of a compound system composed of a hybrid subsystem weakly coupled to a reservoir and computing the marginal ensemble of the hybrid subsystem. Lastly, we apply the theory to the statistics of a toy model, which gives some insight on the different properties presented along the article.

cond-mat.stat-mech↗

arXiv2025

An axion-like mechanism for confinement in QCD

This letter is about confinement in QCD. At the moment we have pictures of confinement to complete our understanding of the physics of strongly interacting particles, interaction which asks for confinement. As it is said in [1] : " In principle it should be possible to derive the confinement hypothesis from the QCD Lagrangian. At this time, no rigorous derivation exists, so it is not absolutely clear that the confinement hypothesis is a bone fide prediction of QCD". In this letter we show that a sufficient (of course not necessary) condition for confinement is that topological structure of vacuum in Nature does not correspond to the $θ$-vacuum. Therefore, if different vacua with nontrivial winding number cannot be connected by tunneling, we obtain confinement as a consequence. Moreover, we show that an axion-like mechanism would suffice to describe a confined QCD phase.

hep-th↗

arXiv2024

Hybrid Geometrodynamics: A Hamiltonian description of classical gravity coupled to quantum matter

We generalize the Hamiltonian picture of General Relativity coupled to classical matter, known as geometrodynamics, to the case where such matter is described by a Quantum Field Theory in Curved Spacetime, but gravity is still described by a classical metric tensor field over a spatial hypersurface and its associated momentum. Thus, in our approach there is no non-dynamic background structure, apart from the manifold of events, and the gravitational and quantum degrees of freedom have their dynamics inextricably coupled. Given the Hamiltonian natureof the framework, we work with the generators of hypersurface deformations over the manifold of quantum states. The construction relies heavily on the differential geometry of a fibration of the set of quantum states over the set of gravitational variables. An important feature of this work is the use of Gaussian measures over the space of matter fields and of Hida distributions to define a common superspace to all possible Hilbert spaces with different measures, to properly characterize the Schrodinger wave functional picture of QFT in curved spacetime. This allows us to relate states within different Hilbert spaces in the case of vacuum states or measures that depend on the gravitational degrees of freedom, as the ones associated to Ashtekar's complex structure. This is achieved through the inclusion of a quantum Hermitian connection for the fibration, which will have profound physical implications. The most remarkable physical features of the construction are norm conservation of the quantum state (even if the total dynamics are non-unitary), the clear identification of the hybrid conserved quantities and the description of a dynamical backreaction of quantum matter on geometry and vice versa, which shall modify the physical properties the gravitational field would have in the absence of backreaction.

gr-qc↗

arXiv2023

Effective nonlinear Ehrenfest hybrid quantum-classical dynamics

The definition of a consistent evolution equation for statistical hybrid quantum-classical systems is still an open problem. In this paper we analyze the case of Ehrenfest dynamics on systems defined by a probability density and identify the relations of the non-linearity of the dynamics with the obstructions to define a consistent dynamics for the first quantum moment of the distribution. This first quantum moment represents the physical states as a family of classically-parametrized density matrices $\hat ρ(ξ)$, for $ξ$ a classical point; and it is the most common representation of hybrid systems in the literature. Due to this obstruction, we consider higher order quantum moments, and argue that only a finite number of them are physically measurable. Because of this, we propose an effective solution for the hybrid dynamics problem based on approximating the distribution by those moments and representing the states by them.

quant-ph↗

arXiv2023

Hybrid Koopman C*-formalism and the hybrid quantum-classical master equation

Based on Koopman formalism for classical statistical mechanics, we propose a formalism to define hybrid quantum-classical dynamical systems by defining (outer) automorphisms of the C*-algebra of hybrid operators and realizing them as linear transformations on the space of hybrid states. These hybrid states are represented as density matrices on the Hilbert space obtained from the hybrid C*-algebra by the GNS formalism. We also classify all possible dynamical systems which are unitary and obtain the possible hybrid Hamiltonian operators.

math-ph↗

arXiv2021

About the computation of finite temperatureensemble averages of hybrid quantum-classicalsystems with Molecular Dynamics

Molecular or condensed matter systems are often well approximated by hybrid quantum-classical models: the electrons retain their quantum character, whereas the ions are considered to be classical particles. We discuss various alternative approaches for the computation of equilibrium (canonical) ensemble averages for observables of these hybrid quantum-classical systems through the use of molecular dynamics (MD), i.e. by performing dynamics in the presence of a thermostat and computing time averages over the trajectories. Often, in classical or ab initio MD, the temperature of the electrons is ignored and they are assumed to remain at the instantaneous ground state given by each ionic configuration during the evolution. Here, however, we discuss the general case that considers both classical and quantum subsystems at finite temperature canonical equilibrium. Inspired by a recent formal derivation for the canonical ensemble for quantum classical hybrids, we discuss previous approaches found in the literature, and provide some new formulas.

physics.chem-ph↗

arXiv2020

Entropy and canonical ensemble of hybrid quantum classical systems

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.

physics.chem-ph↗

arXiv2018

A general framework for quantum splines

Quantum splines are curves in a Hilbert space or, equivalently, in the corresponding Hilbert projective space, which generalize the notion of Riemannian cubic splines to the quantum domain. In this paper, we present a generalization of this concept to general density matrices with a Hamiltonian approach and using a geometrical formulation of quantum mechanics. Our main goal is to formulate an optimal control problem for a nonlinear system on the dual of the Lie algebra of the unitary group which corresponds to the variational problem of quantum splines. The corresponding Hamiltonian equations and interpolation conditions are derived. The results are illustrated with some examples and the corresponding quantum splines are computed with the implementation of a suitable iterative algorithm

math-ph↗

arXiv2018

Ehrenfest statistical dynamics in chemistry: study of decoherence effects

In previous works, we introduced a geometric route to define our Ehrenfest Statistical Dynamics (ESD) and we proved that, for a simple toy-model, the resulting ESD does not preserve purity. We now take a step further: we investigate decoherence and pointer basis in the ESD model by considering some uncertainty in the degrees of freedom of a simple but realistic molecular model, consisting of two classical cores and one quantum electron. The Ehrenfest model is sometimes discarded as a valid approximation to non-adiabatic coupled quantum-classical dynamics because it does not describe the decoherence in the quantum subsystem. However, any rigorous statistical analysis of the Ehrenfest dynamics, such as the described ESD formalism, proves that decoherence exists. In this article, decoherence in ESD is studied by measuring the change in the quantum subsystem purity and by analysing the appearance of the pointer basis to which the system decoheres, which for our example is composed by the eigenstates of the electronic Hamiltonian.

physics.chem-ph↗

arXiv2017

Tensorial dynamics on the space of quantum states

A geometric description of the space of states of a finite-dimensional quantum system and of the Markovian evolution associated with the Kossakowski-Lindblad operator is presented. This geometric setting is based on two composition laws on the space of observables defined by a pair of contravariant tensor fields. The first one is a Poisson tensor field that encodes the commutator product and allows us to develop a Hamiltonian mechanics. The other tensor field is symmetric, encodes the Jordan product and provides the variances and covariances of measures associated with the observables. This tensorial formulation of quantum systems is able to describe, in a natural way, the Markovian dynamical evolution as a vector field on the space of states. Therefore, it is possible to consider dynamical effects on non-linear physical quantities, such as entropies, purity and concurrence. In particular, in this work the tensorial formulation is used to consider the dynamical evolution of the symmetric and skew-symmetric tensors and to read off the corresponding limits as giving rise to a contraction of the initial Jordan and Lie products.

quant-ph↗

arXiv2016

Tangent bundle geometry from dynamics: application to the Kepler problem

In this paper we consider a manifold with a dynamical vector field and inquire about the possible tangent bundle structures which would turn the starting vector field into a second order one. The analysis is restricted to manifolds which are diffeomorphic with affine spaces. In particular, we consider the problem in connection with conformal vector fields of second order and apply the procedure to vector fields conformally related with the harmonic oscillator (f-oscillators) . We select one which covers the vector field describing the Kepler problem.

math-ph↗

arXiv2016

Lie systems and Schrödinger equations

We prove that $t$-dependent Schrödinger equations on finite-dimensional Hilbert spaces determined by $t$-dependent Hermitian Hamiltonian operators can be described through Lie systems admitting a Vessiot--Guldberg Lie algebra of Kähler vector fields. This result is extended to other related Schrödinger equations, e.g. projective ones, and their properties are studied through Poisson, presymplectic and Kähler structures. This leads to derive nonlinear superposition rules for them depending in a lower (or equal) number of solutions than standard linear ones. Special attention is paid to applications in $n$-qubit systems.

math-ph↗

arXiv2015

Klein's programme and Quantum Mechanics

We review the geometrical formulation of Quantum Mechanics to identify, according to Klein's programme, the corresponding group of transformations. For closed systems, it is the unitary group. For open quantum systems, the semigroup of Kraus maps contains, as a maximal subgroup, the general linear group. The same group emerges as the exponentiation of the $C^{*}$--algebra associated with the quantum system, when thought of as a Lie algebra. Thus, open quantum systems seem to identify the general linear group as associated with quantum mechanics and moreover suggest to extend the Klein programme also to groupoids. The usual unitary group emerges as a maximal compact subgroup of the general linear group.

quant-ph↗

arXiv2015

Nonextensive thermodynamic functions in the Schrödinger-Gibbs ensemble

Schrödinger suggested that thermodynamical functions cannot be based on the gratuitous allegation that quantum-mechanical levels (typically the orthogonal eigenstates of the Hamiltonian operator) are the only allowed states for a quantum system [E. Schrödinger, Statistical Thermodynamics (Courier Dover, Mineola, 1967)]. Different authors have interpreted this statement by introducing density distributions on the space of quantum pure states with weights obtained as functions of the expectation value of the Hamiltonian of the system. In this work we focus on one of the best known of these distributions, and we prove that, when considered in composite quantum systems, it defines partition functions that do not factorize as products of partition functions of the noninteracting subsystems, even in the thermodynamical regime. This implies that it is not possible to define extensive thermodynamical magnitudes such as the free energy, the internal energy or the thermodynamic entropy by using these models. Therefore, we conclude that this distribution inspired by Schrödinger's idea can not be used to construct an appropriate quantum equilibrium thermodynamics.

cond-mat.stat-mech↗

arXiv2013

Comment on "Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction" [J. Chem. Phys. 137, 22A530 (2012)]

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.

physics.chem-ph↗

arXiv2013

Cubic polynomials on Lie groups: reduction of the Hamiltonian system

This paper analyzes the optimal control problem of cubic polynomials on compact Lie groups from a Hamiltonian point of view and its symmetries. The dynamics of the problem is described by a presymplectic formalism associated with the canonical symplectic form on the cotangent bundle of the semidirect product of the Lie group and its Lie algebra. Using these control geometric tools, the relation between the Hamiltonian approach developed here and the known variational one is analyzed. After making explicit the left trivialized system, we use the technique of Marsden-Weinstein reduction to remove the symmetries of the Hamiltonian system. In view of the reduced dynamics, we are able to guarantee, by means of the Lie-Cartan theorem, the existence of a considerable number of independent integrals of motion in involution.

math.OC↗

arXiv2013

The Ehrenfest picture and the geometry of Quantum Mechanics

In this paper we develop a picture of Quantum Mechanics based on the description of physical observables in terms of expectation value functions, generalizing thus the so called Ehrenfest theorems for quantum dynamics. Our basic technical ingredient is the set of tools which has been developed in the last years for the geometrical formulation of Quantum Mechanics. In the new picture, we analyze the problem of the dynamical equations, the uncertainty relations and interference and illustrate the construction with the simple case of a two-level system.

quant-ph↗

arXiv2013

Tensorial description of quantum mechanics

Relevant algebraic structures for the description of Quantum Mechanics in the Heisenberg picture are replaced by tensorfields on the space of states. This replacement introduces a differential geometric point of view which allows for a covariant formulation of quantum mechanics under the full diffeomorphism group.

math-ph↗