arXiv subjects

J. A. Jover-Galtier

Publications and source records attributed to J. A. Jover-Galtier.

9 recordsLinked to original sources

arXiv2026

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↗

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↗

arXiv2020

Experimental evidence of spin-orbit torque from metallic interfaces

Spin currents can modify the magnetic state of ferromagnetic ultrathin films through spin-orbit torque. They may be generated by means of spin-orbit interaction by either bulk or interfacial phenomena. Electrical transport measurements reveal a six-fold increase of the spin-orbit torque accompanied by a drastic reduction of the spin Hall magnetoresistance upon the introduction of a Cu interlayer in a Pt/Cu/Co/Pt structure with perpendicular magnetic anisotropy. We analyze the dependence of the spin Hall magnetoresistance with the thickness of the interlayer in the frame of a drift diffusion model that provides information on the expected spin currents and spin accumulations in the system. The results demonstrate that the major responsible of both effects is spin memory loss at the interface. The enhancement of the spin-orbit torque when introducing an interlayer opens the possibility to design more effient spintronic devices based on materials that are cheap and abundant such as copper.

cond-mat.mes-hall↗

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↗

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↗