Probability Density In Phase Space Research Articles

Steering self-organisation through confinement.

Self-organisation is the spontaneous emergence of spatio-temporal structures and patterns from the interaction of smaller individual units. Examples are found across many scales in very different systems and scientific disciplines, from physics, materials science and robotics to biology, geophysics and astronomy. Recent research has highlighted how self-organisation can be both mediated and controlled by confinement. Confinement is an action over a system that limits its units' translational and rotational degrees of freedom, thus also influencing the system's phase space probability density; it can function as either a catalyst or inhibitor of self-organisation. Confinement can then become a means to actively steer the emergence or suppression of collective phenomena in space and time. Here, to provide a common framework and perspective for future research, we examine the role of confinement in the self-organisation of soft-matter systems and identify overarching scientific challenges that need to be addressed to harness its full scientific and technological potential in soft matter and related fields. By drawing analogies with other disciplines, this framework will accelerate a common deeper understanding of self-organisation and trigger the development of innovative strategies to steer it using confinement, with impact on, e.g., the design of smarter materials, tissue engineering for biomedicine and in guiding active matter.

Classical model for survival resonances close to the Talbot time

We present a classical approximation for the peaks of survival resonances occurring when diffracting matter waves from absorption potentials. Generally, our simplified model describes the absorption-diffraction process around the Talbot time very well. Classical treatments of this process are presently lacking. For purely imaginary potentials, the classical model duplicates quantum-mechanical calculations. The classical model allows for simple evolution of phase-space probability densities, which in the limit of the effective Planck constant going to zero allows for a compact analytical expression of the survival probability as a function of remaining parameters. Our work extends the range of processes that can be described through classical analogs.

Colloquium: Statistical mechanics and thermodynamics at strong coupling: Quantum and classical

The statistical mechanical description of small systems staying in thermal equilibrium with an environment can be achieved by means of the Hamiltonian of mean force. In contrast to the reduced density matrix of an open quantum system, or the reduced phase-space probability density function of a classical open system, the Hamiltonian of mean force not only characterizes the reduced state but also contains full information about the thermodynamics of the considered open system. The resulting thermodynamic potentials all assume the form as the difference of the potentials for the total system and the bare environment in the absence of the system. In contrast to work as a mechanical notion, one faces several problems with the definition of heat which turns out to be largely ambiguous in the case of strong coupling between system and environment. The general theory of the thermodynamics of open systems, in particular, in view of strong coupling, is reviewed and illustrated with several examples. The vagueness of heat is discussed in the context of the ambiguities in the definitions of a fluctuating internal energy and other fluctuating thermodynamic potentials.

Superposition Principle and Born’s Rule in the Probability Representation of Quantum States

The basic notion of physical system states is different in classical statistical mechanics and in quantum mechanics. In classical mechanics, the particle system state is determined by its position and momentum; in the case of fluctuations, due to the motion in environment, it is determined by the probability density in the particle phase space. In quantum mechanics, the particle state is determined either by the wave function (state vector in the Hilbert space) or by the density operator. Recently, the tomographic-probability representation of quantum states was proposed, where the quantum system states were identified with fair probability distributions (tomograms). In view of the probability-distribution formalism of quantum mechanics, we formulate the superposition principle of wave functions as interference of qubit states expressed in terms of the nonlinear addition rule for the probabilities identified with the states. Additionally, we formulate the probability given by Born’s rule in terms of symplectic tomographic probability distribution determining the photon states.

Geometric Hamiltonian quantum mechanics and applications

Adopting a geometric point of view on Quantum Mechanics is an intriguing idea since, we know that geometric methods are very powerful in Classical Mechanics then, we can try to use them to study quantum systems. In this paper, we summarize the construction of a general prescription to set up a well-defined and self-consistent geometric Hamiltonian formulation of finite-dimensional quantum theories, where phase space is given by the Hilbert projective space (as Kähler manifold), in the spirit of celebrated works of Kibble, Ashtekar and others. Within geometric Hamiltonian formulation quantum observables are represented by phase space functions, quantum states are described by Liouville densities (phase space probability densities), and Schrödinger dynamics is induced by a Hamiltonian flow on the projective space. We construct the star-product of this phase space formulation and some applications of geometric picture are discussed.

Open system trajectories specify fluctuating work but not heat.

Based on the explicit knowledge of a Hamiltonian of mean force, the classical statistical mechanics and equilibrium thermodynamics of open systems in contact with a thermal environment at arbitrary interaction strength can be formulated. Yet, even though the Hamiltonian of mean force uniquely determines the equilibrium phase space probability density of a strongly coupled open system, the knowledge of this probability density alone is insufficient to determine the Hamiltonian of mean force, needed in constructing the underlying statistical mechanics and thermodynamics. We demonstrate that under the assumption that the Hamiltonian of mean force is known, an extension of thermodynamic structures from the level of averaged quantities to fluctuating objects (i.e., a stochastic thermodynamics) is possible. However, such a construction undesirably also involves a vast ambiguity. This situation is rooted in the eminent lack of a physical guiding principle allowing us to distinguish a physically meaningful theory out of a multitude of other equally conceivable ones.

The Schrödinger Equation, the Zero-Point Electromagnetic Radiation, and the Photoelectric Effect

A Schrodinger type equation for a mathematical probability amplitude Ψ(x,t) is derived from the generalized phase space Liouville equation valid for the motion of a microscopic particle, with mass M and charge e, moving in a potential V(x). The particle phase space probability density is denoted Q(x,p,t), and the entire system is immersed in the “vacuum” zero-point electromagnetic radiation. We show, in the first part of the paper, that the generalized Liouville equation is reduced to a simpler Liouville equation in the equilibrium limit where the small radiative corrections cancel each other approximately. This leads us to a simpler Liouville equation that will facilitate the calculations in the second part of the paper. Within this second part, we address ourselves to the following task: Since the Schrodinger equation depends on $\hbar $ , and the zero-point electromagnetic spectral distribution, given by $\rho _{0}{(\omega )} = \hbar \omega ^{3}/2 \pi ^{2} c^{3}$ , also depends on $\hbar $ , it is interesting to verify the possible dynamical connection between ρ 0(ω) and the Schrodinger equation. We shall prove that the Planck’s constant, present in the momentum operator of the Schrodinger equation, is deeply related with the ubiquitous zero-point electromagnetic radiation with spectral distribution ρ 0(ω). For simplicity, we do not use the hypothesis of the existence of the L. de Broglie matter-waves. The implications of our study for the standard interpretation of the photoelectric effect are discussed by considering the main characteristics of the phenomenon. We also mention, briefly, the effects of the zero-point radiation in the tunneling phenomenon and the Compton’s effect.

Boltzmann Equation In The Modeling Of Mineral Processing

Abstract The paper presents an application of the Boltzmann kinetic equation to the simultaneous modeling of multi-dimensional processes. This equation defines the evolution of the distribution of the probability density in a given phase space. In the case of a grinding process, the considered phase space is defined by the Cartesian coordinates of particle position, the components of particle velocity and the particle size. The theory of Markov processes is used in the paper to solve the Boltzmann equation for the multi-dimensional space of system states. In order to verify the presented model, research into the simultaneous comminution and movement of material in a drum ball mill was performed. The methodology developed to solve the Boltzmann equation significantly reduces the computational time, which is particularly important in the solution of multi-dimensional problems.

Hamiltonian Formulation of Statistical Ensembles and Mixed States of Quantum and Hybrid Systems

Representation of quantum states by statistical ensembles on the quantum phase space in the Hamiltonian form of quantum mechanics is analyzed. Various mathematical properties and some physical interpretations of the equivalence classes of ensembles representing a mixed quantum state in the Hamiltonian formulation are examined. In particular, non-uniqueness of the quantum phase space probability density associated with the quantum mixed state, Liouville dynamics of the probability densities and the possibility to represent the reduced states of bipartite systems by marginal distributions are discussed in detail. These considerations are used to study ensembles of hybrid quantum-classical systems. In particular, nonlinear evolution of a single hybrid system in a pure state and unequal evolutions of initially equivalent ensembles are discussed in the context of coupled hybrid systems.

Classical and quantum-mechanical state reconstruction

The aim of this paper is to present the subject of state reconstruction in classical and in quantum physics, a subject that deals with the experimentally acquired information that allows the determination of the physical state of a system. Our first purpose is to explain a method for retrieving a classical state in phase space, similar to that used in medical imaging known as computer-aided tomography. It is remarkable that this method can be taken over to quantum mechanics, where it leads to a description of the quantum state in terms of the Wigner function which, although it may take on negative values, plays the role of the probability density in phase space in classical physics. We then present another approach to quantum state reconstruction based on the notion of mutually unbiased bases—a notion of current research interest, for which we give explanatory remarks—and indicate the relation between these two approaches. Since the subject of state reconstruction is rarely considered at the level of textbooks, the presentation in this paper is aimed at graduate-level readers.

Non-stationary forward flux sampling

We present a method, Non-Stationary Forward Flux Sampling, that allows efficient simulation of rare events in both stationary and non-stationary stochastic systems. The method uses stochastic branching and pruning to achieve uniform sampling of trajectories in phase space and time, leading to accurate estimates for time-dependent switching propensities and time-dependent phase space probability densities. It is suitable for equilibrium or non-equilibrium systems, in or out of stationary state, including non-Markovian or externally driven systems. We demonstrate the validity of the technique by applying it to a one-dimensional barrier crossing problem that can be solved exactly, and show its usefulness by applying it to the time-dependent switching of a genetic toggle switch.

Integro-differential equation for joint probability density in phase space associated with continuous-time random walk

We derive an integro-differential equation for the joint probability density function in phase space associated with the continuous-time random walk, with generic waiting time probability density function and external force. This equation permits us to investigate whole diffusion processes covering initial-, intermediate-, and long-time ranges, which can distinguish the evolution details for systems having the same behavior in the long-time limit with different initial- and intermediate-time behaviors. Moreover, we obtained analytic solutions for probability density functions both in velocity and phase spaces, and interesting dynamic behaviors are discovered.

Equilibrium and Recrossings of the Transition State: What Can Be Learned from Diffusion?

We examine the assumptions and conclusion of (generalized) transition state theory (GTST) by considering the activation process in the diffusion (Langevin) limit. We find the asymptotic structure of the leading eigenfunctions and eigenvalues of the Fokker-Planck operator with a bistable potential and hence the long-time quasi-equilibrium behavior of the phase space probability density function (pdf). Defining reactant and product as small neighborhoods of the stable states, we examine all possible recrossings of the transition state region (TSR) and find their contribution to the mean first passage time (MFPT) from one state to the other. We show that the mean number of recrossings of the TSR is 1, so the MFPT from one state to the other is twice that to the stochastic separatrix, which we use as a generalized transition state (GTS). The activation rate, that is, the rate at which trajectories arrive from one state to the other, is then shown to be one-half of the arrival rate at the GTS and in the limit of a high harrier is independent of the choice of the size of the domains that define the states. We conclude that to obtain the correct rate in (G)TST (i) the quasi-equilibrium density (qepdf) rather than the equilibrium density (epdf) has to be used, (ii) the qepdf contains a boundary layer near the stochastic separatrix, but otherwise the reactant qepdf is nearly equal the epdf, and (iii) all recrossings of the (G)TS are accounted for if the (G)TS is the stochastic separatrix, but not otherwise. We also consider the case of a single metastable state.

Augmented Ehrenfest dynamics yields a rate for surface hopping

We present a new algorithm for mixed quantum-classical dynamics that helps bridge the gap between mean-field (Ehrenfest) and surface-hopping dynamics by defining a natural rate of decoherence. In order to derive this decoherence result, we have expanded the number of independent variables in the usual Ehrenfest routine so that mixed quantum-classical derivatives are now propagated in time alongside the usual Ehrenfest variables. Having done so, we compute a unique rate of decoherence using two independent approaches: (i) by comparing the equations of motion for the joint nuclear-electronic probability density in phase space according to Ehrenfest dynamics versus partial Wigner transform dynamics and (ii) by introducing a frozen Gaussian interpretation of Ehrenfest dynamics which allows nuclear wave packets to separate. The first consequence of this work is a means to rigorously check the accuracy of standard Ehrenfest dynamics. Second, this paper suggests a nonadiabatic dynamics algorithm, whereby the nuclei are propagated on the mean-field (Ehrenfest) potential energy surface and undergo stochastic decoherence events. Our work resembles the surface-hopping algorithm of Schwartz and co-workers [J. Chem. Phys. 123, 234106 (2005)]--only now without any adjustable parameters. For the case of two electronic states, we present numerical results on the so-called "Tully problems" and emphasize that future numerical benchmarking is still needed. Future work will also treat the problem of three or more electronic states.

Signatures for a Classical to Quantum Transition of a Driven Nonlinear Nanomechanical Resonator

We seek the first indications that a nanoelectromechanical system (NEMS) is entering the quantum domain as its mass and temperature are decreased. We find them by studying the transition from classical to quantum behavior of a driven nonlinear Duffing resonator. Numerical solutions of the equations of motion, operating in the bistable regime of the resonator, demonstrate that the quantum Wigner function gradually deviates from the corresponding classical phase-space probability density. These clear differences that develop due to nonlinearity can serve as experimental signatures, in the near future, that NEMS resonators are entering the quantum domain.

Statistical mechanical theory for steady state systems. VII. Nonlinear theory

The second entropy theory for nonequilibrium thermodynamics is extended to the nonlinear regime and to systems of mixed parity (even and odd functions of molecular velocities). The steady state phase space probability density is given for systems of mixed parity. The nonlinear transport matrix is obtained and it is shown to yield the analog of the linear Onsager-Casimir reciprocal relations. Its asymmetric part contributes to the flux and to the production of second entropy. The nonlinear transport matrix is not simply expressible as a Green-Kubo fluctuation equilibrium time correlation function. However, here the first nonlinear correction to the transport coefficient is given explicitly as a type of the Green-Kubo equilibrium time correlation function. The theory is illustrated by application to chemical kinetics.

Statistical mechanical theory for steady state systems. V. Nonequilibrium probability density

The phase space probability density for steady heat flow is given. This generalizes the Boltzmann distribution to a nonequilibrium system. The expression includes the nonequilibrium partition function, which is a generating function for statistical averages and which can be related to a nonequilibrium free energy. The probability density is shown to give the Green-Kubo formula in the linear regime. A Monte Carlo algorithm is developed based upon a Metropolis sampling of the probability distribution using an umbrella weight. The nonequilibrium simulation scheme is shown to be much more efficient for the thermal conductivity of a Lennard-Jones fluid than the Green-Kubo equilibrium fluctuation method. The theory for heat flow is generalized to give the generic nonequilibrium probability densities for hydrodynamic transport, for time-dependent mechanical work, and for nonequilibrium quantum statistical mechanics.

Large-scale low-frequency rainfall regimes and their transition modes in summertime over China

Seven large-scale low-frequency rainfall regimes (LFRRs) in summertime are identified for China in a 10-dimensional phase space by using a 40-year daily precipitation dataset. Corresponding to the local extrema of observed probability density in phase space, the LFRRs are characterized by the persistence and transitions that reflect the spread and jump features of low-frequency rainfall centers. The LFRRs are generally consistent with summer monsoon rainbelts on the intraseasonal timescale, and there exist the preferred transition relationships between the LFRRs. Four LFRRs’ transition modes (LFRRTMs), which are the dominant components of the interannual and intraseasonal variability of summer rainfall in China, are further induced. Analyses of atmospheric circulation system show that the anomalies of the subtropical high over the western Pacific (SHWP) and blockings in mid-high latitudes, the low-latitude circulation anomalies, and the wavetrains over the East Asia-Pacific region (EAPWs), play crucial roles in the occurrence and transitions of the LFRRs. Moreover, the evolution of the SHWP and blockings, the distribution and movement of the EAPWs, and the intraseasonal variability of the East Asian-Pacific jet stream may be principal factors of the formations of the LFRRTMs.

Nucleation rate of critical droplets on an elastic string in aϕ6potential

We obtain the nucleation rate of critical droplets for an elastic string moving in a phi(6) local potential and subject to noise and damping forces. The critical droplet is a bound soliton-antisoliton pair that carries a section of the string out of the metastable central minimum into one of the stable side minima. The frequencies of small oscillations about the critical droplet are obtained from a Heun equation. We solve the Fokker-Planck equation for the phase-space probability density by projecting it onto the eigenfunction basis obtained from the Heun equation. We employ Farkas' "flux-overpopulation" method to obtain boundary conditions for solving the Fokker-Planck equation; these restrict the validity of our solution to the moderate to heavy damping regime. We present results for the rate as a function of temperature, well depth, and damping.

Marginal distributions in (2N)-dimensional phase space and the quantum (N+1) marginal theorem

We study the problem of constructing a probability density in 2N-dimensional phase space which reproduces a given collection of n joint probability distributions as marginals. Only distributions authorized by quantum mechanics, i.e., depending on a (complete) commuting set of N variables, are considered. A diagrammatic or graph theoretic formulation of the problem is developed. We then exactly determine the set of “admissible” data, i.e., those types of data for which the problem always admits solutions. This is done in the case where the joint distributions originate from quantum mechanics as well as in the case where this constraint is not imposed. In particular, it is shown that a necessary (but not sufficient) condition for the existence of solutions is n⩽N+1. When the data are admissible and the quantum constraint is not imposed, the general solution for the phase space density is determined explicitly. For admissible data of a quantum origin, the general solution is given in certain (but not all) cases. In the remaining cases, only a subset of solutions is obtained.