arXiv subjects

Cesare Tronci

Publications and source records attributed to Cesare Tronci.

At least 37 records · Page 2Linked to original sources

arXiv2021

From quantum hydrodynamics to Koopman wavefunctions II

Based on the Koopman-van Hove (KvH) formulation of classical mechanics introduced in Part I, we formulate a Hamiltonian model for hybrid quantum-classical systems. This is obtained by writing the KvH wave equation for two classical particles and applying canonical quantization to one of them. We illustrate several geometric properties of the model regarding the associated quantum, classical, and hybrid densities. After presenting the quantum-classical Madelung transform, the joint quantum-classical distribution is shown to arise as a momentum map for a unitary action naturally induced from the van Hove representation on the hybrid Hilbert space. While the quantum density matrix is positive by construction, no such result is currently available for the classical density. However, here we present a class of hybrid Hamiltonians whose flow preserves the sign of the classical density. Finally, we provide a simple closure model based on momentum map structures.

math-ph↗

arXiv2020

Regularized Born-Oppenheimer molecular dynamics

While the treatment of conical intersections in molecular dynamics generally requires nonadiabatic approaches, the Born-Oppenheimer adiabatic approximation is still adopted as a valid alternative in certain circumstances. In the context of Mead-Truhlar minimal coupling, this paper presents a new closure of the nuclear Born-Oppenheimer equation, thereby leading to a molecular dynamics scheme capturing geometric phase effects. Specifically, a semiclassical closure of the nuclear Ehrenfest dynamics is obtained through a convenient prescription for the nuclear Bohmian trajectories. The conical intersections are suitably regularized in the resulting nuclear particle motion and the associated Lorentz force involves a smoothened Berry curvature identifying a loop-dependent geometric phase. In turn, this geometric phase rapidly reaches the usual topological index as the loop expands away from the original singularity. This feature reproduces the phenomenology appearing in recent exact nonadiabatic studies, as shown explicitly in the Jahn-Teller problem for linear vibronic coupling. Likewise, a newly proposed regularization of the diagonal correction term is also shown to reproduce quite faithfully the energy surface presented in recent nonadiabatic studies.

physics.chem-ph↗

arXiv2020

Madelung transform and probability densities in hybrid classical-quantum dynamics

This paper extends the Madelung-Bohm formulation of quantum mechanics to describe the time-reversible interaction of classical and quantum systems. The symplectic geometry of the Madelung transform leads to identifying hybrid classical-quantum Lagrangian paths extending the Bohmian trajectories from standard quantum theory. As the classical symplectic form is no longer preserved, the nontrivial evolution of the Poincaré integral is presented explicitly. Nevertheless, the classical phase-space components of the hybrid Bohmian trajectory identify a Hamiltonian flow parameterized by the quantum coordinate and this flow is associated to the motion of the classical subsystem. In addition, the continuity equation of the joint classical-quantum density is presented explicitly. While the von Neumann density operator of the quantum subsystem is always positive-definite by construction, the hybrid density is generally allowed to be unsigned. However, the paper concludes by presenting an infinite family of hybrid Hamiltonians whose corresponding evolution preserves the sign of the probability density for the classical subsystem.

math-ph↗

arXiv2020

Variational mean-fluctuation splitting and drift-fluid models

After reviewing the variational approach to splitting mean flow and fluctuation kinetics in the standard Vlasov theory, the same method is applied to the drift-kinetic equation from Littlejohn's theory of guiding-center motion. This process sheds a new light on drift-ordered fluid (drift-fluid) models, whose anisotropic pressure tensor is then considered in detail. In addition, current drift-fluid models are completed by the insertion of magnetization terms ensuring momentum conservation. Magnetization currents are also shown to lead to challenging aspects when drift-fluid models are coupled to Maxwell's equations for the evolution of the electromagnetic field. In order to overcome these difficulties, a simplified guiding-center theory is proposed along with its possible applications to hybrid kinetic-fluid models.

physics.plasm-ph↗

arXiv2019

Koopman wavefunctions and classical-quantum correlation dynamics

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.

math-ph↗

arXiv2019

Momentum maps for mixed states in quantum and classical mechanics

This paper presents the momentum map structures which emerge in the dynamics of mixed states. Both quantum and classical mechanics are shown to possess analogous momentum map pairs. In the quantum setting, the right leg of the pair identifies the Berry curvature, while its left leg is shown to lead to more general realizations of the density operator which have recently appeared in quantum molecular dynamics. Finally, the paper shows how alternative representations of both the density matrix and the classical density are equivariant momentum maps generating new Clebsch representations for both quantum and classical dynamics. Uhlmann's density matrix and Koopman-von Neumann wavefunctions are shown to be special cases of this construction.

math-ph↗

arXiv2019

A Geometric Diffuse-Interface Method for Droplet Spreading

This paper exploits the theory of geometric gradient flows to introduce an alternative regularization of the thin-film equation. The solution properties of this regularization are investigated via a sequence of numerical simulations whose results lead to new perspectives on thin-film behavior. The new perspectives in large-scale droplet-spreading dynamics are elucidated by comparing numerical-simulation results for the solution properties of the current model with corresponding known properties of three different alternative models. The three specific comparisons in solution behavior are made with the slip model, the precursor-film method and the diffuse-interface model.

physics.flu-dyn↗

arXiv2019

Geometry of nonadiabatic quantum hydrodynamics

The Hamiltonian action of a Lie group on a symplectic manifold induces a momentum map generalizing Noether's conserved quantity occurring in the case of a symmetry group. Then, when a Hamiltonian function can be written in terms of this momentum map, the Hamiltonian is called `collective'. Here, we derive collective Hamiltonians for a series of models in quantum molecular dynamics for which the Lie group is the composition of smooth invertible maps and unitary transformations. In this process, different fluid descriptions emerge from different factorization schemes for either the wavefunction or the density operator. After deriving this series of quantum fluid models, we regularize their Hamiltonians for finite $\hbar$ by introducing local spatial smoothing. In the case of standard quantum hydrodynamics, the $\hbar\ne0$ dynamics of the Lagrangian path can be derived as a finite-dimensional canonical Hamiltonian system for the evolution of singular solutions called `Bohmions', which follow Bohmian trajectories in configuration space. For molecular dynamics models, application of the smoothing process to a new factorization of the density operator leads to a finite-dimensional Hamiltonian system for the interaction of multiple (nuclear) Bohmions and a sequence of electronic quantum states.

math-ph↗

arXiv2019

A low-frequency variational model for energetic particle effects in the pressure-coupling scheme

Energetic particle effects in magnetic confinement fusion devices are commonly studied by hybrid kinetic-fluid simulation codes whose underlying continuum evolution equations often lack the correct energy balance. While two different kinetic-fluid coupling options are available (current-coupling and pressure-coupling), this paper applies the Euler-Poincaré variational approach to formulate a new conservative hybrid model in the pressure-coupling scheme. In our case the kinetics of the energetic particles are described by guiding center theory. The interplay between the Lagrangian fluid paths with phase space particle trajectories reflects an intricate variational structure which can be approached by letting the 4-dimensional guiding center trajectories evolve in the full 6-dimensional phase space. Then, the redundant perpendicular velocity is integrated out to recover a four-dimensional description. A second equivalent variational approach is also reported, which involves the use of phase space Lagrangians. Not only do these variational structures confer on the new model a correct energy balance, but also they produce a cross-helicity invariant which is lost in the other pressure-coupling schemes reported in the literature.

physics.plasm-ph↗

arXiv2017

Geometry and Dynamics of Gaussian Wave Packets and their Wigner Transforms

We find a relationship between the dynamics of the Gaussian wave packet and the dynamics of the corresponding Gaussian Wigner function from the Hamiltonian/symplectic point of view. The main result states that the momentum map corresponding to the natural action of the symplectic group on the Siegel upper half space yields the covariance matrix of the corresponding Gaussian Wigner function. This fact, combined with Kostant's coadjoint orbit covering theorem, establishes a symplectic/Poisson-geometric connection between the two dynamics. The Hamiltonian formulation naturally gives rise to corrections to the potential terms in the dynamics of both the wave packet and the Wigner function, thereby resulting in slightly different sets of equations from the conventional classical ones. We numerically investigate the effect of the correction term and demonstrate that it improves the accuracy of the dynamics as an approximation to the dynamics of expectation values of observables.

math-ph↗

arXiv2017

Existence of Global Weak Solutions to a Hybrid Vlasov-MHD Model for Magnetized Plasmas

We prove the global-in-time existence of large-data finite-energy weak solutions to an incompressible hybrid Vlasov-magnetohydrodynamic model in three space dimensions. The model couples three essential ingredients of magnetized plasmas: a transport equation for the probability density function, which models energetic rarefied particles of one species; the incompressible Navier--Stokes system for the bulk fluid; and a parabolic evolution equation, involving magnetic diffusivity, for the magnetic field. The physical derivation of our model is given. It is also shown that the weak solution, whose existence is established, has nonincreasing total energy, and that it satisfies a number of physically relevant properties, including conservation of the total momentum, conservation of the total mass, and nonnegativity of the probability density function for the energetic particles. The proof is based on a one-level approximation scheme, which is carefully devised to avoid increase of the total energy for the sequence of approximating solutions, in conjunction with a weak compactness argument for the sequence of approximating solutions. The key technical challenges in the analysis of the mathematical model are the nondissipative nature of the Vlasov-type particle equation and passage to the weak limits in the multilinear coupling terms.

math.AP↗

arXiv2017

Electron inertia and quasi-neutrality in the Weibel instability

While electron kinetic effects are well known to be of fundamental importance in several situations, the electron mean-flow inertia is often neglected when lengthscales below the electron skin depth become irrelevant. This has led to the formulation of different reduced models, where electron inertia terms are discarded while retaining some or all kinetic effects. Upon considering general full-orbit particle trajectories, this paper compares the dispersion relations emerging from such models in the case of the Weibel instability. As a result, the question of how lengthscales below the electron skin depth can be neglected in a kinetic treatment emerges as an unsolved problem, since all current theories suffer from drawbacks of different nature. Alternatively, we discuss fully kinetic theories that remove all these drawbacks by restricting to frequencies well below the plasma frequency of both ions and electrons. By giving up on the lengthscale restrictions appearing in previous works, these models are obtained by assuming quasi-neutrality in the full Maxwell-Vlasov system.

physics.plasm-ph↗

arXiv2017

Variational approach to low-frequency kinetic-MHD in the current coupling scheme

Hybrid kinetic-MHD models describe the interaction of an MHD bulk fluid with an ensemble of hot particles, which is described by a kinetic equation. When the Vlasov description is adopted for the energetic particles, different Vlasov-MHD models have been shown to lack an exact energy balance, which was recently recovered by the introduction of non-inertial force terms in the kinetic equation. These force terms arise from fundamental approaches based on Hamiltonian and variational methods. In this work we apply Hamilton's variational principle to formulate new current-coupling kinetic-MHD models in the low-frequency approximation (i.e. large Larmor frequency limit). More particularly, we formulate current-coupling hybrid schemes, in which energetic particle dynamics are expressed in either guiding-center or gyrocenter coordinates.

physics.plasm-ph↗

arXiv2016

Hamiltonian approach to Ehrenfest expectation values and Gaussian quantum states

The dynamics of quantum expectation values is considered in a geometric setting. First, expectation values of the canonical operators are shown to be equivariant momentum maps for the action of the Heisenberg group on quantum states. Then, the Hamiltonian structure of Ehrenfest's theorem is shown to be Lie-Poisson for a semidirect-product Lie group, named the `Ehrenfest group'. The underlying Poisson structure produces classical and quantum mechanics as special limit cases. In addition, quantum dynamics is expressed in the frame of the expectation values, in which the latter undergo canonical Hamiltonian motion. In the case of Gaussian states, expectation values dynamics couples to second-order moments, which also enjoy a momentum map structure. Eventually, Gaussian states are shown to possess a Lie-Poisson structure associated to another semidirect-product group, which is called the Jacobi group. This structure produces the energy-conserving variant of a class of Gaussian moment models previously appeared in the chemical physics literature.

math-ph↗

arXiv2016

From liquid crystal models to the guiding-center theory of magnetized plasmas

Upon combining Northrop's picture of charged particle motion with modern liquid crystal theories, this paper provides a new description of guiding center dynamics (to lowest order). This new perspective is based on a rotation gauge field (gyrogauge) that encodes rotations around the magnetic field. In liquid crystal theory, an analogue rotation field is used to encode the rotational state of rod-like molecules. Instead of resorting to sophisticated tools (e.g. Hamiltonian perturbation theory and Lie series expansions) that still remain essential in higher-order gyrokinetics, the present approach combines the WKB method with a simple kinematical ansatz, which is then replaced into the charged particle Lagrangian. The latter is eventually averaged over the gyrophase to produce Littlejohn's guiding-center equations. A crucial role is played by the vector potential for the gyrogauge field. A similar vector potential is related to liquid crystal defects and is known as `wryness tensor' in Eringen's micropolar theory.

physics.plasm-ph↗

arXiv2015

Equivalent variational approaches to biaxial liquid crystal dynamics

Within the framework of liquid crystal flows, the Qian & Sheng (QS) model for Q-tensor dynamics is compared to the Volovik & Kats (VK) theory of biaxial nematics by using Hamilton's variational principle. Under the assumption of rotational dynamics for the Q-tensor, the variational principles underling the two theories are equivalent and the conservative VK theory emerges as a specialization of the QS model. Also, after presenting a micropolar variant of the VK model, Rayleigh dissipation is included in the treatment. Finally, the treatment is extended to account for nontrivial eigenvalue dynamics in the VK model and this is done by considering the effect of scaling factors in the evolution of the Q-tensor.

cond-mat.soft↗

arXiv2015

Geometry and symmetry of quantum and classical-quantum variational principles

This paper presents the geometric setting of quantum variational principles and extends it to comprise the interaction between classical and quantum degrees of freedom. Euler-Poincaré reduction theory is applied to the Schrödinger, Heisenberg and Wigner-Moyal dynamics of pure states. This construction leads to new variational principles for the description of mixed quantum states. The corresponding momentum map properties are presented as they arise from the underlying unitary symmetries. Finally, certain semidirect-product group structures are shown to produce new variational principles for Dirac's interaction picture and the equations of hybrid classical-quantum dynamics.

quant-ph↗

arXiv2014

Neutral Vlasov kinetic theory of magnetized plasmas

The low-frequency limit of Maxwell equations is considered in the Maxwell-Vlasov system. This limit produces a neutral Vlasov system that captures essential features of plasma dynamics, while neglecting radiation effects. Euler-Poincaré reduction theory is used to show that the neutral Vlasov kinetic theory possesses a variational formulation in both Lagrangian and Eulerian coordinates. By construction, the model recovers all collisionless neutral models employed in plasma simulations. Then, comparisons between the neutral Vlasov system and hybrid kinetic-fluid models are presented in the linear regime.

physics.plasm-ph↗