Many-particle Systems Research Articles

An effective Hamiltonian for the simulation of open quantum molecular systems

We discuss the derivation of an effective Hamiltonian for open quantum many-particle systems. The aim is to define an operator that can be used for (molecular) simulations where, through the exchange of energy and matter with the surrounding environment (reservoir), the number of particles, n, becomes a variable of the problem. The Hamiltonian is formally derived from the Von Neumann equation; specifically, we derive an n-hierarchy of equations for the density matrix, ρ^n , for near equilibrium situations. Such a hierarchy, in case of stationary equilibrium, delivers the standard grand canonical density matrix as it would be expected. We report that a similar Hamiltonian was conjectured, from empirical considerations, in the field of superconductivity. Thus our result also provide a formal basis for this long-standing hypothesis. Finally, an application is discussed for Path Integral simulations of molecular systems.

Weak (non)conservation and stochastic dynamics of angular momentum

Angular momentum conservation influences equilibrium statistical mechanics, leading to a generalized microcanonical density for an isolated system and a generalized Gibbs density for a weakly coupled system. We study the stochastic decay of angular momentum due to the weakly imperfect rotational symmetry of the external potential that confines the isolated many-particle system. We present a mesoscopic description of the system, deriving Langevin and Fokker–Planck equations, which are consistent with equilibrium statistical mechanics when rotational symmetry is maintained. When the symmetry is weakly violated, we formulate a coarse-grained stochastic differential equation governing the decay of total angular momentum over time. To validate our analytical predictions, we conduct numerical simulations of the microcanonical ensemble, an isolated system undergoing thermalization due to weak two-body interactions. Our coarse-grained Langevin equation accurately characterizes both the decay of the angular momentum and its fluctuations in a steady state. Furthermore, we estimate the parameters of our mesoscopic model directly from simulations, providing insights into the dissipative phenomenological coefficients, such as friction. More generally, this study contributes to a deeper understanding of the behavior of the integrals of motion when the corresponding symmetry is weakly violated.

Markov Chains and Kinetic Theory: A Possible Application to Socio-Economic Problems

A very important class of models widely used nowadays to describe and predict, at least in stochastic terms, the behavior of many-particle systems (where the word “particle” is not meant in the purely mechanical sense: particles can be cells of a living tissue, or cars in a traffic flow, or even members of an animal or human population) is the Kinetic Theory for Active Particles, i.e., a scheme of possible generalizations and re-interpretations of the Boltzmann equation. Now, though in the literature on the subject this point is systematically disregarded, this scheme is based on Markov Chains, which are special stochastic processes with important properties they share with many natural processes. This circumstance is here carefully discussed not only to suggest the different ways in which Markov Chains can intervene in equations describing the stochastic behavior of any many-particle system, but also, as a preliminary methodological step, to point out the way in which the notion of a Markov Chain can be suitably generalized to this aim. As a final result of the discussion, we find how to develop new very plausible and likely ways to take into account possible effects of the external world on a non-isolated many-particle system, with particular attention paid to socio-economic problems.

Maximum speed of dissipation.

We derive statistical-mechanical speed limits on dissipation from the classical, chaotic dynamics of many-particle systems. In one, the rate of irreversible entropy production in the environment is the maximum speed of a deterministic system out of equilibrium, S[over ¯]_{e}/k_{B}≥1/2Δt, and its inverse is the minimum time to execute the process, Δt≥k_{B}/2S[over ¯]_{e}. Starting with deterministic fluctuation theorems, we show there is a corresponding class of speed limits for physical observables measuring dissipation rates. For example, in many-particle systems interacting with a deterministic thermostat, there is a trade-off between the time to evolve between states and the heat flux, Q[over ¯]Δt≥k_{B}T/2. These bounds constrain the relationship between dissipation and time during nonstationary processes, including transient excursions from steady states.

Reentrant phase behavior in systems with density-induced tunneling

We show that correlations in strongly interacting many-particle systems can create quantum decoherence, leading to a mechanism of dissipation that does not rely on an external source. Using analytical methods, we study a bosonic many body system in two dimensions, with extended interactions between particles. We show that, as expected, the system can be driven out of a coherent state. Surprisingly, when the interaction strength is sufficiently large, the system reenters the superfluid phase even after coherence is lost. The breakdown of quantum coherence is a certainty, but interpreting the process correctly relies on understanding and preserving the nature of the coupling between the constituents of the many particle system. The methods used provide a natural cutoff point at the critical temperature, where superfluidity breaks down.

Diffusion enhancement and autoparametric resonance.

The possibility of an autoparametric resonance in an isolated many-particle system induces a specific behavior of the particles in the presence of thermal noise. In particular, the variance associated with a resonant mode, and consequently that of the associated particles, is strongly increased compared to what it would have in the absence of parametric resonance. In this paper we consider a dimer submitted to a periodic potential for which there are only two modes, the center of mass motion and the internal vibration mode. This is the simplest system which is dynamically rich enough to exhibit an autoparametric excitation of the internal vibrations by the center of mass motion. The consequences of this autoparametric excitation on the particles diffusion will be discussed according to the stiffness of the interaction and to the initial energy of the dimer, the relevant parameters which characterize this dynamics.

A variational approach to deriving Hamiltonian functions under non-holonomic constraints — the case of the Gaussian thermostats

The Hamiltonian function (H), if it exists, provides a powerful platform for studying the dynamics of constrained many-particle systems. For systems under holonomic constraints, H can be derived from the principle of least action (PLA) formulated in terms of a suitable set of generalized coordinates. In molecular dynamics (MD) simulations, where the system temperature often prescribes a non-holonomic constraint, the challenge is to find the system’s Hamiltonian. The Gaussian Isokinetic (GIK) thermostat, the first deterministic physics-preserving thermostat in MD, was derived from the principle of least constraint (PLC) in the early 1980s: its H, interestingly, was discovered almost 15 years later. A mathematically rigorous connection of the GIK Hamiltonian with PLA, however, has been missing until now. In this article, we adopt a variational approach to establish the equivalence of PLC with PLA for a class of non-holonomically constrained many-particle systems, and present the general formulation of the Euler–Lagrange equations of motion through time rescaling. Making use of the particular forms of the Lagrange multiplier obtained from the principle of least constraint, we derive H for the GIK and the Gaussian Isoenergetic thermostats.

Controlling inter-particle distances in crowds of motile, cognitive, active particles

Distance control in many-particle systems is a fundamental problem in nature. This becomes particularly relevant in systems of active agents, which can sense their environment and react by adjusting their direction of motion. We employ agent-based simulations to investigate the complex interplay between agent activity, characterized by Péclet number Pe\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox{Pe}$$\\end{document}, reorientation maneuverability Ω\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\Omega$$\\end{document}, vision angle θ\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\ heta$$\\end{document} and vision range R0\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$R_0$$\\end{document}, and agent density, which determines agent distancing and dynamics. We focus on semi-dense crowds, where the vision range is much larger than the particle size. The minimal distance to the nearest neighbors, exposure time, and persistence of orientation direction are analyzed to characterize the behavior. With increasing particle speed at fixed maneuverability, particles approach each other more closely, and exhibit shorter exposure times. The temporal persistence of motion decreases with increasing Pe\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox{Pe}$$\\end{document}, reflecting the impact of activity and maneuverability on direction changes. For a vision angle θ=π/4\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\ heta =\\pi /4$$\\end{document}, we observe the emergence of flocking aggregates with a band-like structure, somewhat reminiscent of the bands in the Vicsek model. Additionally, for vision angles θ≥π/2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\ heta \\ge \\pi /2$$\\end{document}, several quantities are found to display a universal scaling behavior with scaling variable Pe3/2/Ω\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox{Pe}^{3/2}/\\Omega$$\\end{document}. Our results are in good agreement with recent experiments of pedestrians in confined spaces.

Classical and Quantum Mechanical Models of Many-Particle Systems

The workshop focused on the collective behavior of many-particle systems in various application fields: physics (gas dynamics, plasmas, quantum mechanics), mathematical biology (cell mobility, evolution of trait-structured species), and social sciences (wealth distribution). This includes famous models such as the Boltzmann equation of gas dynamics, Vlasov equation for plasmas, Fokker–Planck equations, Smoluchowski and related equations, Keller–Segel system of chemotaxis.

Optimized finite-time work protocols for the Higgs RNA model with external force.

The Higgs RNA model with an added term for a coupling to an external force is studied in regard to finite-time force-driving protocols with a minimal-work requirement. In this paper, RNA sequences which at low temperature exhibit hairpins are considered, which are often cited as typical template systems in stochastic thermodynamics. The optimized work protocols for this glassy many-particle system are determined numerically using the parallel tempering method. The protocols show distinct jumps at the beginning and end, which have been observed for single-particle systems and are proven to be optimal in the fast protocol limit generally. Optimality seems to be achieved by staying close to the equilibrium unfolding transition point, in agreement with experimental and theoretical observations. The change of work distributions, compared to those resulting from a naive linear driving protocol, are discussed generally and in terms of free energy estimation as well as the effect of optimized protocols on rare work process starting conditions.

Optimal evaluation of symmetry-adapted n-correlations via recursive contraction of sparse symmetric tensors

Abstract We present a comprehensive analysis of an algorithm for evaluating high-dimensional polynomials that are invariant (or equi-variant) under permutations and rotations. This task arises in the evaluation linear models as well as equivariant neural network models of many-particle systems. The theoretical bottleneck is the contraction of a high-dimensional symmetric and sparse tensor with a specific sparsity pattern that is directly related to the symmetries imposed on the polynomial. The sparsity of this tensor makes it challenging to construct a highly efficient evaluation scheme. The references [10, 11] introduced a recursive evaluation strategy that relied on a number of heuristics, but performed well in tests. In the present work, we propose an explicit construction of such a recursive evaluation strategy and show that it is in fact optimal in the limit of infinite polynomial degree.

Asymptotic Antipodal Solutions as the Limit of Elliptic Relative Equilibria for the Two- and n-Body Problems in the Two-Dimensional Conformal Sphere

We consider the two- and n-body problems on the two-dimensional conformal sphere MR2, with a radius R>0. We employ an alternative potential free of singularities at antipodal points. We study the limit of relative equilibria under the SO(2) symmetry; we examine the specific conditions under which a pair of positive-mass particles, situated at antipodal points, can maintain a state of relative equilibrium as they traverse along a geodesic. It is identified that, under an appropriate radius–mass relationship, these particles experience an unrestricted and free movement in alignment with the geodesic of the canonical Killing vector field in MR2. An even number of bodies with pairwise conjugated positions, arranged in a regular n-gon, all with the same mass m, move freely on a geodesic with suitable velocities, where this geodesic motion behaves like a relative equilibrium. Also, a center of mass formula is included. A relation is found for the relative equilibrium in the two-body problem in the sphere similar to the Snell law.

Entanglement Phase Transitions in Non-Hermitian Kitaev Chains.

The intricate interplay between unitary evolution and projective measurements could induce entanglement phase transitions in the nonequilibrium dynamics of quantum many-particle systems. In this work, we uncover loss-induced entanglement transitions in non-Hermitian topological superconductors. In prototypical Kitaev chains with onsite particle losses and varying hopping and pairing ranges, the bipartite entanglement entropy of steady states is found to scale logarithmically versus the system size in topologically nontrivial phases and become independent of the system size in the trivial phase. Notably, the scaling coefficients of log-law entangled phases are distinguishable when the underlying system resides in different topological phases. Log-law to log-law and log-law to area-law entanglement phase transitions are further identified when the system switches between different topological phases and goes from a topologically nontrivial to a trivial phase, respectively. These findings not only establish the relationships among spectral, topological and entanglement properties in a class of non-Hermitian topological superconductors but also provide an efficient means to dynamically reveal their distinctive topological features.

HODLR3D: hierarchical matrices for N-body problems in three dimensions

HODLR3D: hierarchical matrices for N-body problems in three dimensions

Perturbing masses: A study of centered co-circular central configurations in power-law n-body problems

This research investigates centered co-circular central configurations in the general power-law potential n-body problem. Firstly, there are no centered co-circular central configurations exist when precisely n−2 of the masses are equal; secondly, unless all masses are equal, no such configurations exist when masses can be divided into two sets of equal masses; thirdly, no such configurations exist when masses is a mix of equal masses and some heavier (lighter) ones, arranged such that the heavier (lighter) ones are non-adjacent.

Virial equation of state for a granular system.

The equation of state for an ideal gas is simple, which is . In the case of imperfect gases where mutual interactions among the constituents are important, pressure P can be expressed as the series expansion of density n with appropriate coefficients, known as virial coefficients . In this paper, we have obtained the first four virial coefficients for a model interaction potential using multidimensional Monte-Carlo integration and importance sampling methods. Next, we perform molecular dynamics simulations with the same for a many-particle system to obtain P as a function of T and n. We compare our numerical data with the virial equation of state.

Classical nonrelativistic fractons

We initiate the study of the classical mechanics of nonrelativistic fractons in its simplest setting—that of identical one-dimensional particles with local Hamiltonians characterized by a conserved dipole moment in addition to the usual symmetries of space and time translation invariance. We introduce a family of models and study the N-body problem for them. We find that locality leads to a “Machian” dynamics in which a given particle exhibits finite inertia only if within a specified distance of another particle. For well-separated particles, this dynamics leads to immobility, much as for quantum models of fractons discussed before. For two or more particles within inertial reach of each other at the start of motion, we obtain an interesting interplay of inertia and interactions. Specifically, for a solvable “inertia only” model of fractons, we find that two particles always become immobile at long times. Remarkably, three particles generically evolve to a late time state with one immobile particle and two oscillating about a common center of mass with generalizations of such “Machian clusters” for N>3. Interestingly, these Machian clusters exhibit physical limit cycles in a Hamiltonian system even though mathematical limit cycles are forbidden by Liouville's theorem. Published by the American Physical Society 2024

Effectiveness of educational interventions in minimizing reactance in traffic accident prevention

IntroductionClassical mechanics concepts are vital for understanding traffic safety, encompassing speed, acceleration, stopping distance, impact speed, deformation, kinetic energy, and their effects on vehicle occupants. Statistical physics principles are also employed to study multiple vehicles as a many-particle system. This study examines the effectiveness of using a damaged car and structured instruction in road safety initiatives.MethodsParticipants engaged with a damaged car and discussed deformation caused by excessive speed. They participated in role simulations, envisioning and solving risky traffic scenarios, while considering the potential boomerang effect resulting from excessive fear appeals within the campaign.ResultsCombining emotional appeals with solution-focused, action-oriented, and self-esteem-enhancing interventions is essential to mitigate the boomerang effect and encourage safety-compliant behavior. Educational institutions must implement tailored follow-ups to emotionally charged prevention campaigns. Using Design-Based Research, we developed effective methods for knowledge acquisition and transfer, drawing from cognitive behavioral therapy and established traffic safety programs.DiscussionThis publication explores non-standardized social training within focus groups, focusing on negative emotional states following an emotionalizing campaign similar to “Crash Kurs NRW,” targeting upper-level courses in North Rhine-Westphalian schools. Methods from cognitive behavioral therapy and social learning initiated, observed, and documented changes in participants’ norms, values, and attitudes, discussed herein. Additionally, we investigated whether the presence of police officers in prevention campaigns influences reactive behavior. Comparing pre- and post-surveys confirmed reactance after emotionalizing campaigns, and our structured post-survey effectively influenced stage-event-induced behavior. Surprisingly, police officers’ presence did not significantly impact reactive behavior. Furthermore, our follow-up tool extends its applicability to similar emotionalizing prevention campaigns, broadening its potential reach. Our future research will delve into students’ physics literacy during traffic space analysis of accident hotspots, advancing traffic safety initiatives.

Designer pair statistics of disordered many-particle systems with novel properties.

The knowledge of exact analytical functional forms for the pair correlation function g2(r) and its corresponding structure factor S(k) of disordered many-particle systems is limited. For fundamental and practical reasons, it is highly desirable to add to the existing database of analytical functional forms for such pair statistics. Here, we design a plethora of such pair functions in direct and Fourier spaces across the first three Euclidean space dimensions that are realizable by diverse many-particle systems with varying degrees of correlated disorder across length scales, spanning a wide spectrum of hyperuniform, typical nonhyperuniform, and antihyperuniform ones. This is accomplished by utilizing an efficient inverse algorithm that determines equilibrium states with up to pair interactions at positive temperatures that precisely match targeted forms for both g2(r) and S(k). Among other results, we realize an example with the strongest hyperuniform property among known positive-temperature equilibrium states, critical-point systems (implying unusual 1D systems with phase transitions) that are not in the Ising universality class, systems that attain self-similar pair statistics under Fourier transformation, and an experimentally feasible polymer model. We show that our pair functions enable one to achieve many-particle systems with a wide range of translational order and self-diffusion coefficients D, which are inversely related to one another. One can design other realizable pair statistics via linear combinations of our functions or by applying our inverse procedure to other desirable functional forms. Our approach facilitates the inverse design of materials with desirable physical and chemical properties by tuning their pair statistics.

Energy is not a convex function of particle number for r-k interparticle potentials with k > log34.

The energy of a many-particle system is not convex with respect to particle number for r-k interparticle repulsion potentials if k > log34 ≈ 1.262. With such potentials, some finite electronic systems have ionization potentials that are less than the electron affinity: they have negative band gap (chemical hardness). Although the energy may be a convex function of the number of electrons (for which k = 1), it suggests that finding an analytic proof of convexity will be very difficult. The bound on k is postulated to be tight. An apparent signature of non-convex behavior is that the Dyson orbital corresponding to the lowest-energy mode of electron attachment has a vanishingly small amplitude.