Classical Degrees Of Freedom Research Articles

Modeling the unphysical pseudomode model with physical ensembles: Simulation, mitigation, and restructuring of non-Markovian quantum noise

The influence of a Gaussian environment on a quantum system can be described by effectively replacing the continuum with a discrete set of ancillary quantum and classical degrees of freedom. This defines a pseudomode model which can be used to classically simulate the reduced system dynamics. Here we consider an alternative point of view and analyze the potential benefits of an analog or digital quantum simulation of the pseudomode model itself. Superficially, such a direct experimental implementation is, in general, impossible due to the unphysical properties of the effective degrees of freedom involved. However, we show that the effects of the unphysical pseudomode model can still be reproduced using measurement results over an ensemble of physical systems involving ancillary harmonic modes and an optional stochastic driving field. This is done by introducing an extrapolation technique whose efficiency is limited by stability against imprecision in the measurement data. We examine how such a simulation would allow us to (i) perform a quantum simulation of the effects of complex nonperturbative and non-Markovian environments in regimes that are challenging for classical simulation; (ii) conversely, mitigate potential unwanted non-Markovian noise present in quantum devices; and (iii) restructure some of the properties of a given physical bath, such as its temperature. Published by the American Physical Society 2024

Diffeomorphism invariant classical-quantum path integrals for Nordström gravity

When classical degrees of freedom and quantum degrees of freedom are consistently coupled, the former diffuse, while the latter undergo decoherence. Here, we construct a theory of quantum matter fields and Nordström gravity in which the space-time metric is treated classically. The dynamics is constructed via the classical-quantum path integral and is completely positive, trace preserving (CPTP) and respects the classical-quantum split. The weak-field limit of the model matches the Newtonian limit of the full covariant path integral, but it is easier to show that the theory is both diffeomorphism invariant and CPTP and has the appropriate classical limit. Published by the American Physical Society 2024

Quantum-Classical Hybrid Systems and their Quasifree Transformations

We study continuous variable systems, in which quantum and classical degrees of freedom are combined and treated on the same footing. Thus all systems, including the inputs or outputs to a channel, may be quantum-classical hybrids. This allows a unified treatment of a large variety of quantum operations involving measurements or dependence on classical parameters. The basic variables are given by canonical operators with scalar commutators. Some variables may commute with all others and hence generate a classical subsystem. We systematically study the class of "quasifree" operations, which are characterized equivalently either by an intertwining condition for phase-space translations or by the requirement that, in the Heisenberg picture, Weyl operators are mapped to multiples of Weyl operators. This includes the well-known Gaussian operations, evolutions with quadratic Hamiltonians, and "linear Bosonic channels", but allows for much more general kinds of noise. For example, all states are quasifree. We sketch the analysis of quasifree preparation, measurement, repeated observation, cloning, teleportation, dense coding, the setup for the classical limit, and some aspects of irreversible dynamics, together with the precise salient tradeoffs of uncertainty, error, and disturbance. Although the spaces of observables and states are infinite dimensional for every non-trivial system that we consider, we treat the technicalities related to this in a uniform and conclusive way, providing a calculus that is both easy to use and fully rigorous.

Extensions of Active Flux to arbitrary order of accuracy

Active Flux is a recently developed numerical method for hyperbolic conservation laws. Its classical degrees of freedom are cell averages and point values at cell interfaces. These latter are shared between adjacent cells, leading to a globally continuous reconstruction. The update of the point values includes upwinding, but without solving a Riemann Problem. The update of the cell average requires a flux at the cell interface, which can be immediately obtained using the point values. This paper explores different extensions of Active Flux to arbitrarily high order of accuracy, while maintaining the idea of global continuity. We propose to either increase the stencil while keeping the same degrees of freedom, or to increase the number of point values, or to include higher moments as new degrees of freedom. These extensions have different properties, and reflect different views upon the relation of Active Flux to the families of Finite Volume, Finite Difference and Finite Element methods.

Observing the quantum topology of light.

Topological photonics provides a powerful platform to explore topological physics beyond traditional electronic materials and shows promising applications in light transport and lasers. Classical degrees of freedom are routinely used to construct topological light modes in real or synthetic dimensions. Beyond the classical topology, the inherent quantum nature of light provides a wealth of fundamentally distinct topological states. Here we implement experiments on topological states of quantized light in a superconducting circuit, with which one- and two-dimensional Fock-state lattices are constructed. We realize rich topological physics including topological zero-energy states of the Su-Schrieffer-Heeger model, strain-induced pseudo-Landau levels, valley Hall effect, and Haldane chiral edge currents. Our study extends the topological states of light to the quantum regime, bridging topological phases of condensed-matter physics with circuit quantum electrodynamics, and offers a freedom in controlling the quantum states of multiple resonators.

Emergence of negative viscosities and colored noise under current-driven Ehrenfest molecular dynamics

Molecules in molecular junctions are subject to current-induced forces that can break chemical bonds, induce reactions, destabilize molecular geometry, and halt the operation of the junction. Theories behind current-driven molecular dynamics simulations rely on a perturbative time-scale separation within the system with subsequent use of nonequilibrium Green's functions (NEGF) to compute conservative, non-conservative, and stochastic forces exerted by electrons on nuclear degrees of freedom. We analyze the effectiveness of this approximation, paying particular attention to the phenomenon of negative viscosities. The perturbative approximation is directly compared to the nonequilibrium Ehrenfest approach. We introduce a novel time-stepping approach to calculate the forces present in the Ehrenfest method via exact integration of the equations of motion for the nonequilibrium Green's functions, which does not necessitate a time-scale separation within the system and provides an exact description for the corresponding classical dynamics. We observe that negative viscosities are not artifacts of a perturbative treatment but also emerge in Ehrenfest dynamics. However, the effects of negative viscosity have the possibility of being overwhelmed by the predominantly positive dissipation due to the higher-order forces unaccounted for by the perturbative approach. Additionally, we assess the validity of the white-noise approximation for the stochastic forces, finding that it is justifiable in the presence of a clear time-scale separation and is more applicable when the current-carrying molecular orbital is moved outside of the voltage window. Finally, we demonstrate the method for molecular junction models consisting of one and two classical degrees of freedom.

Engineered dissipation for quantum information science

Quantum information processing relies on the precise control of non-classical states in the presence of many uncontrolled environmental degrees of freedom. The interactions between the relevant degrees of freedom and the environment are often viewed as detrimental, as they dissipate energy and decohere quantum states. Nonetheless, when controlled, dissipation is an essential tool for manipulating quantum information: dissipation engineering enables quantum measurement, quantum-state preparation and quantum-state stabilization. The advances in quantum technologies, marked by improvements of characteristic coherence times and extensible architectures for quantum control, have coincided with the development of such dissipation engineering tools that interface quantum and classical degrees of freedom. This Review presents dissipation as a fundamental aspect of the measurement and control of quantum devices, and highlights the role of dissipation engineering in quantum error correction and quantum simulation.

Stochastic motion of finite-size immiscible impurities in a dilute quantum fluid at finite temperature

The dynamics of an active, finite-size and immiscible impurity in a dilute quantum fluid at finite temperature is characterized by means of numerical simulations of the projected Gross--Pitaevskii equation. The impurity is modeled as a localized repulsive potential and described with classical degrees of freedom. It is shown that impurities of different sizes thermalize with the fluid and undergo a stochastic dynamics compatible with an Ornstein--Uhlenbeck process at sufficiently large time-lags. The velocity correlation function and the displacement of the impurity are measured and an increment of the friction with temperature is observed. Such behavior is phenomenologically explained in a scenario where the impurity exchanges momentum with a dilute gas of thermal excitations, experiencing an Epstein drag.

Quantum vortex reconnections mediated by trapped particles

Reconnections between quantum vortex filaments in presence of trapped particles are investigated using numerical simulations of the Gross--Pitaevskii equation. Particles are described with classical degrees of freedom and modeled as highly repulsive potentials which deplete the superfluid. First, the case of a vortex dipole with a single particle trapped inside one of the vortices is studied. It is shown that the reconnection takes place at the position of the particle as a consequence of the symmetry breaking induced by it. The separation rate between the reconnecting points is compatible with the known dynamics of quantum vortex reconnections and it is independent of the particle mass and size. After the reconnection, the particle is pushed away with a constant velocity and its trajectory is deflected because of the transverse momentum exchange with the vortex filaments. The momentum exchanges between the particle, the vortex, and a density pulse are characterized. Finally, the reconnection of two linked rings, each of them with several initially randomly distributed particles is studied. It is observed that generically, reconnections take place at the location of trapped particles. It is shown that reconnection dynamics is unaffected for light particles.

Propagators for Quantum-Classical Models: Commutator-Free Magnus Methods.

We consider the numerical propagation of models that combine both quantum and classical degrees of freedom, usually, electrons and nuclei, respectively. We focus, in our computational examples, on the case in which the quantum electrons are modeled with time-dependent density-functional theory, although the methods discussed below can be used with any other level of theory. Often, for these so-called quantum-classical molecular dynamics models, one uses some propagation technique to deal with the quantum part and a different one for the classical equations. While the resulting procedure may, in principle, be consistent, it can however spoil some of the properties of the methods, such as the accuracy order with respect to the time step or the preservation of the geometrical structure of the equations. Few methods have been developed specifically for hybrid quantum-classical models. We propose using the same method for both the quantum and classical particles, in particular, one family of techniques that proves to be very efficient for the propagation of Schrödinger-like equations: the (quasi)-commutator free Magnus expansions. These have been developed, however, for linear systems, yet our problem is nonlinear: formally, the full quantum-classical system can be rewritten as a nonlinear Schrödinger equation, i.e., one in which the Hamiltonian depends on the system itself. The Magnus expansion algorithms for linear systems require the application of the Hamiltonian at intermediate points in a given propagating interval. For nonlinear systems, this poses a problem as this Hamiltonian is unknown due to its dependence on the state. We approximate it by employing a higher order extrapolation using previous steps as input. The resulting technique can then be regarded as a multistep technique or, alternatively, as a predictor corrector formula.

Complex time route to quantum backreaction

We consider the backreaction of a quantum system q on an effectively classical degree of freedom C that is interacting with it. The backreaction equation based on the standard path integral formalism gives the so-called ‘in-out’ backreaction equation, which has several serious pathologies. One can use a different backreaction prescription, referred to as the ‘in-in’ approach, which resolves all the issues of ‘in-out’ backreaction equation. However, this procedure is usually invoked in a rather ad hoc manner. Here we provide a rigorous path integral derivation of the ‘in-in’ approach by exploiting the concept of quantum evolution along complex time contours. It turns out that, this approach can also be used to study both the ‘in-in’ and ‘in-out’ backreaction equations in a unified manner.

Phase space quantum–classical hybrid model

In this work we provide a complete model of semiclassical theories by including back-reaction and correlation into the picture. We specially aim at the interaction between light and a two-level atom, and we also illustrate it via the coupling of two harmonic oscillators. Quantum and classical systems are treated on the same grounds via the Wigner–Weyl phase-space correspondence of the quantum theory. We show that this model provides a suitable mixture of the quantum and classical degrees of freedom, including the fact that the evolution transfers nonclassical features to the classical subsystem and nonquantum behaviour to the quantum subsystem. In that sense, we can no longer distinguish between classical and quantum variables and we need to talk about a hybrid model.

Clustering and phase transitions in a 2D superfluid with immiscible active impurities

Phase transitions of a finite-size two-dimensional superfluid of bosons in presence of active impurities are studied by using the projected Gross–Pitaevskii model. Impurities are described with classical degrees of freedom. A spontaneous clustering of impurities during the thermalization is observed. Depending on the interaction among impurities, such clusters can break due to thermal fluctuations at temperatures where the condensed fraction is still significant. The emergence of clusters is found to increase the condensation transition temperature. The condensation and the Berezinskii–Kosterlitz–Thouless transition temperatures, determined numerically, are found to strongly depend on the volume occupied by the impurities: a relative increase up to a of their respective values is observed, whereas their ratio remains approximately constant.

Classical and Quantum Liquids Induced by Quantum Fluctuations.

Geometrically frustrated interactions may render classical ground states macroscopically degenerate. The connection between classical and quantum liquids and how the degeneracy is affected by quantum fluctuations is, however, not completely understood. We study a simple model of coupled quantum and classical degrees of freedom, the so-called Falicov-Kimball model, on a triangular lattice and away from half-filling. For weak interactions the phase diagram features a charge disordered state down to zero temperature. We provide compelling evidence that this phase is a liquid and show that it is divided by a crossover line that terminates in a quantum critical point. Our results offer a new vantage point to address how quantum liquids can emerge from their classical counterparts.

Hybrid quantum-classical simulation of quantum speed limits in open quantum systems

The quantum speed limit (QSL) provides a fundamental upper bound on the speed of quantum evolution, but its evaluation in generic open quantum systems still presents a formidable computational challenge. Herein, we introduce a hybrid quantum-classical method for computing QSL times in multi-level open quantum systems. The method is based on a mixed Wigner–Heisenberg representation of the composite quantum dynamics, in which the open subsystem of interest is treated quantum mechanically and the bath is treated in a classical-like fashion. By solving a set of coupled first-order deterministic differential equations for the quantum and classical degrees of freedom, one can compute the QSL time. To demonstrate the utility of the method, we study the unbiased spin-boson model and provide a detailed analysis of the effect of the subsystem-bath coupling strength and bath temperature on the QSL time. In particular, we find a turnover of the QSL time in the strong coupling regime, which is indicative of a speed-up in the quantum evolution. We also apply the method to the Fenna–Matthews–Olson complex model and identify a potential connection between the QSL time and the efficiency of the excitation energy transfer at different temperatures.

Inverting a normal harmonic oscillator: physical interpretation and applications

A harmonic oscillator with time-dependent mass $m(t)$ and a time-dependent (squared) frequency $\omega^2(t)$ occurs in the modelling of several physical systems. It is generally believed that systems, with $m(t)>0$ and $\omega^2(t)>0$ (normal oscillator) are stable while systems with $m(t)>0$ and $\omega^2(t)<0$ (inverted oscillator) are unstable. We show that it is possible to represent the \textit{same} physical system either as a normal oscillator or as an inverted oscillator by redefinition of dynamical variables. While we expect the physics to be invariant under such redefinitions, it is not obvious how this invariance actually comes about. We study the relation between these two, normal and inverted, representations of an oscillator in detail both in Heisenberg and Schr\"{o}dinger pictures to clarify several conceptual and technical issues. The situation becomes more involved when the oscillator is coupled to another (semi)classical degree of freedom $C(t)$ and we want to study the back-reaction of the quantum system $q(t)$ on $C(t)$, in the semi-classical approximation. We provide a simple prescription for the back-reaction based on energy conservation and study that the dynamics of the full system in both normal and the inverted oscillator representation. The physics again remains invariant but there are some extra subtleties which we clarify. The implications of these results for quantum field theory in cosmological backgrounds are discussed briefly in an appendix.

On the performance of multi-state transition filtering in mixed quantum-classical Liouville surface-hopping simulations: beyond two- and three-state quantum subsystems

In two recent studies [(i) Dell’Angelo, D.; Hanna, G. J. Chem. Theory Comput., 2016, 12: 477 and (ii) Dell’Angelo, D.; Hanna, G. AIP Conf. Proc., 2016, 1790: 020009], we developed a transition filtering approach for reducing the number of trajectories required in mixed quantum-classical Liouville surface-hopping calculations of time-dependent expectation values. This approach was successfully applied to two relatively simple systems (viz., two quantum states coupled to twenty classical degrees of freedom (DOF) and three quantum states coupled to one classical DOF), yielding substantial reductions in the number of trajectories required for converged results. However, because the number of trajectories scales with the number of states in the quantum subsystem, it is not obvious how well this scheme would work for subsystems with larger numbers of states. Therefore, in this work, we examine the feasibility and efficacy of our transition filtering scheme for computing quantum state populations in a model of an alpha-helical polypeptide containing six quantum and six classical DOF. For this model, we find that it is possible to obtain accurate, numerically stable results with more than one order of magnitude fewer trajectories than the number of trajectories used to generate the results without any filtering. This level of performance is consistent with that observed in our previous applications to systems of lower complexity, pointing to the applicability of this scheme to systems with an arbitrary number of quantum states.

A Nonadiabatic Excited State Molecular Mechanics/Extended Hückel Ehrenfest Method

In this work we study intramolecular vibronic relaxation effects and photoisomerization dynamics in atomistic molecular systems by means of a mixed self-consistent quantum–classical Ehrenfest formalism for nonadiabatic molecular dynamics (NA-MD) in the excited state. The quantum mechanical part of the method is based on the extended Hückel formalism, whereas the nuclei are treated with the molecular mechanics method. The self-consistent coupling between quantum and classical degrees of freedom is achieved by nonadiabatic Hellmann–Feynman–Pulay forces that conserve the total (quantum–classical) energy. Moreover, this work demonstrates the capabilities of a method that combines two simple though efficient computational schemes to describe complex excited state effects such as photoisomerization dynamics of stilbene and azobenzene molecules. In particular, for stilbene we point out the key importance of hydrogen out-of-plane (HOOP) modes to trigger the isomerization of the phenyl rings. For azobenzene, we identify the inversion-assisted rotation and the associated pedal-cycle motion of the CNNC dihedral as the driving isomerization mechanism. The method can also be applied for NA-MD studies of molecules adsorbed on extended solid surfaces and charge transfer processes.

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field.

We present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression for the Hamiltonian of the coupled QM/MM system, which we minimize using gradient methods. The QM subsystem is described by the onetep linear-scaling DFT approach, which makes use of strictly localized orbitals expressed in a set of periodic sinc basis functions equivalent to plane waves. The MM subsystem is described by the multipolar, polarizable force field AMOEBA, as implemented in tinker. Distributed multipole analysis is used to obtain, on the fly, a classical representation of the QM subsystem in terms of atom-centered multipoles. This auxiliary representation is used for all polarization interactions between QM and MM, allowing us to treat them on the same footing as in AMOEBA. We validate our method in tests of solute-solvent interaction energies, for neutral and charged molecules, demonstrating the simultaneous optimization of the quantum and classical degrees of freedom. Encouragingly, we find that the inclusion of explicit polarization in the MM part of QM/MM improves the agreement with fully QM calculations.

High-order finite elements in numerical electromagnetism: degrees of freedom and generators in duality

Explicit generators for high-order (r>1) scalar and vector finite element spaces generally used in numerical electromagnetism are presented and classical degrees of freedom, the so-called moments, revisited. Properties of these generators on simplicial meshes are investigated, and a general technique to restore duality between moments and generators is proposed. Algebraic and exponential optimal h- and r-error rates are numerically validated for high-order edge elements on the problem of Maxwell's eigenvalues in a square domain.