Mean-field Trajectories Research Articles

Reduced dimensional Monte Carlo method: Preliminary integrations.

A technique for reducing the number of integrals in a Monte Carlo calculation is introduced. For integrations relying on classical or mean-field trajectories with local weighting functions, it is possible to integrate analytically at least half of the integration variables prior to setting up the particular Monte Carlo calculation of interest, in some cases more. Proper accounting of invariant phase space structures shows that the system's dynamics is reducible into composite stable and unstable degrees of freedom. Stable degrees of freedom behave locally in the reduced dimensional phase space exactly as an analogous integrable system would. Classification of the unstable degrees of freedom is dependent upon the degree of chaos present in the dynamics. The techniques for deriving the requisite canonical coordinate transformations are developed and shown to block diagonalize the stability matrix into irreducible parts. In doing so, it is demonstrated how to reduce the amount of sampling directions necessary in a Monte Carlo simulation. The technique is illustrated by calculating return probabilities and expectation values for different dynamical regimes of a two-degrees-of-freedom coupled quartic oscillator within a classical Wigner method framework.

Geometrical Structure of Bifurcations during Spatial Decision-Making

Animals must constantly make decisions on the move, such as when choosing among multiple options, or “targets,” in space. Recent evidence suggests that this results from a recursive feedback between the (vectorial) neural representation of the targets and the resulting motion defined by this consensus, which then changes the egocentric neural representation of the options, and so on. Here we employ a simple model of this process both to explore how its dynamics accounts for the experimentally observed abruptly branching trajectories exhibited by animals during spatial decision-making, and to provide new insights into spatiotemporal computation. Essential neural dynamics, notably local excitation and long-range inhibition, are captured in our model via spin-system dynamics, with groups of Ising-spins representing neural “activity bumps” corresponding to target directions (as in a neural ring-attractor network, for example). Analysis, employing a novel “mean-field trajectory” approach, reveals the nature of the spontaneous symmetry breaking bifurcations in the model that result in literal bifurcations in trajectory space—and how it results in new geometric principles for spatiotemporal decision-making. We find that all bifurcation points, beyond the very first, fall on a small number of “bifurcation curves.” It is the spatial organization of these curves that is shown to be key to determining the shape of the trajectories, such as self-similar or space filling, exhibited during decision-making, irrespective of the trajectory's starting point. Furthermore, we find that a non-Euclidean (neural) representation of space (effectively an elliptic geometry) considerably reduces the number of bifurcation points in many geometrical configurations (including from an infinite number to only three), preventing endless indecision and promoting effective spatial decision-making. This suggests that a non-Euclidean neural representation of space may be expected to have evolved across species in order to facilitate spatial decision-making. Published by the American Physical Society 2024

Mixed quantum/classical theory (MQCT) approach to the dynamics of molecule-molecule collisions in complex systems.

We developed a general theoretical approach and a user-ready computer code that permit study of the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture of classical and quantum mechanics. The internal ro-vibrational motion of collision partners is treated quantum mechanically using a time-dependent Schrödinger equation that captures many quantum phenomena including state quantization and zero-point energy, propensity and selection rules for state-to-state transitions, quantum symmetry and interference phenomena. A significant numerical speed up is obtained by describing the translational motion of collision partners classically, using the Ehrenfest mean-field trajectory approach. Within this framework a family of approximate methods for collision dynamics is developed. Several benchmark studies for diatomic and triatomic molecules, such as H2O and ND3 collided with He, H2 and D2, show that the results of MQCT are in good agreement with full-quantum calculations in a broad range of energies, especially at high collision energies where they become nearly identical to the full quantum results. Numerical efficiency of the method and massive parallelism of the MQCT code permit us to embrace some of the most complicated collisional systems ever studied, such as C6H6 + He, CH3COOH + He and H2O + H2O. Application of MQCT to the collisions of chiral molecules such as CH3CHCH2O + He, and to molecule-surface collisions is also possible and will be pursued in the future.

Revealing quantum effects in bosonic Josephson junctions: a multi-configuration atomic coherent state approach

The mean-field approach to two-site Bose–Hubbard systems is well-established and leads to non-linear classical equations of motion for population imbalance and phase difference. It can, for example, be based on the representation of the solution of the time-dependent Schrödinger equation either by a single Glauber state or by a single atomic (SU(2)) coherent state [S. Wimberger et al., Phys. Rev. A 103, 023326 (2021)]. We demonstrate that quantum effects beyond the mean-field approximation are easily uncovered if, instead, a multiconfiguration ansatz with a few time-dependent SU(2) basis functions is used in the variational principle. For the case of plasma oscillations, the use of just two basis states, whose time-dependent parameters are determined variationally, already gives a good qualitative agreement of the phase space dynamics with numerically exact quantum solutions. In order to correctly account for more non-trivial effects, like macroscopic quantum self-trapping, moderately more basis states are needed. For the onset of spontaneous symmetry breaking, however, a multiplicity of 2 gives a significant improvement already. In any case, the number of variational trajectories needed for good agreement with the full quantum results is orders of magnitude smaller than that in the semi-classical case, which is based on multiple mean-field trajectories.

Statistical Dynamics of Mean Flows Interacting with Rossby Waves, Turbulence, and Topography

Abridged statistical dynamical closures, for the interaction of two-dimensional inhomogeneous turbulent flows with topography and Rossby waves on a beta–plane, are formulated from the Quasi-diagonal Direct Interaction Approximation (QDIA) theory, at various levels of simplification. An abridged QDIA is obtained by replacing the mean field trajectory, from initial-time to current-time, in the time history integrals of the non-Markovian closure by the current-time mean field. Three variants of Markovian Inhomogeneous Closures (MICs) are formulated from the abridged QDIA by using the current-time, prior-time, and correlation fluctuation dissipation theorems. The abridged MICs have auxiliary prognostic equations for relaxation functions that approximate the information in the time history integrals of the QDIA. The abridged MICs are more efficient than the QDIA for long integrations with just two relaxation functions required. The efficacy of the closures is studied in 10-day simulations with an easterly large-scale flow impinging on a conical mountain to generate rapidly growing Rossby waves in a turbulent environment. The abridged closures closely agree with the statistics of large ensembles of direct numerical simulations for the mean and transients. An Eddy Damped Markovian Inhomogeneous Closure (EDMIC), with analytical relaxation functions, which generalizes the Eddy Dampened Quasi Normal Markovian (EDQNM) to inhomogeneous flows, is formulated and shown to be realizable under the same circumstances as the homogeneous EDQNM.

Dynamic survival analysis for non-Markovian epidemic models.

We present a new method for analysing stochastic epidemic models under minimal assumptions. The method, dubbed dynamic survival analysis (DSA), is based on a simple yet powerful observation, namely that population-level mean-field trajectories described by a system of partial differential equations may also approximate individual-level times of infection and recovery. This idea gives rise to a certain non-Markovian agent-based model and provides an agent-level likelihood function for a random sample of infection and/or recovery times. Extensive numerical analyses on both synthetic and real epidemic data from foot-and-mouth disease in the UK (2001) and COVID-19 in India (2020) show good accuracy and confirm the method’s versatility in likelihood-based parameter estimation. The accompanying software package gives prospective users a practical tool for modelling, analysing and interpreting epidemic data with the help of the DSA approach.

Resonant and non-resonant relaxation of globular clusters

ABSTRACT Globular clusters contain a finite number of stars. As a result, they inevitably undergo secular evolution (‘relaxation’) causing their mean distribution function (DF) to evolve on long time-scales. On one hand, this long-term evolution may be interpreted as driven by the accumulation of local deflections along each star’s mean field trajectory – so-called ‘non-resonant relaxation’ (NR). On the other hand, it can be thought of as driven by non-local, collectively dressed, and resonant couplings between stellar orbits, a process termed ‘resonant relaxation’ (RR). In this paper, we consider a model globular cluster represented by a spherical, isotropic isochrone DF, and compare in detail the predictions of both RR and NR theories against tailored direct N-body simulations. In the space of orbital actions (namely the radial action and total angular momentum), we find that both RR and NR theories predict the correct morphology for the secular evolution of the cluster’s DF, although the NR theory overestimates the amplitude of the relaxation rate by a factor of ∼2. We conclude that the secular relaxation of hot isotropic spherical clusters is not dominated by collectively amplified large-scale potential fluctuations, despite the existence of a strong ℓ = 1 damped mode. Instead, collective amplification affects relaxation only marginally even on the largest scales. The predicted contributions to relaxation from smaller scale fluctuations are essentially the same from RR and NR theories.

On the Mean-Field Limit for the Vlasov\u2013Poisson\u2013Fokker\u2013Planck System

We rigorously justify the mean-field limit of an N-particle system subject to Brownian motions and interacting through the Newtonian potential in {mathbb {R}}^3. Our result leads to a derivation of the Vlasov–Poisson–Fokker–Planck (VPFP) equations from the regularized microscopic N-particle system. More precisely, we show that the maximal distance between the exact microscopic trajectories and the mean-field trajectories is bounded by N^{-frac{1}{3}+varepsilon } (frac{1}{63}le varepsilon <frac{1}{36}) with a blob size of N^{-delta } (frac{1}{3}le delta <frac{19}{54}-frac{2varepsilon }{3}) up to a probability of 1-N^{-alpha } for any alpha >0. Moreover, we prove the convergence rate between the empirical measure associated to the regularized particle system and the solution of the VPFP equations. The technical novelty of this paper is that our estimates rely on the randomness coming from the initial data and from the Brownian motions.

Branching Corrected Mean Field Method for Nonadiabatic Dynamics.

When nonadiabatic dynamics are described on the basis of trajectories, severe trajectory branching occurs when the nuclear wave packets on some potential energy surfaces are reflected while those on the remaining surfaces are not. As a result, the traditional Ehrenfest mean field (EMF) approximation breaks down. In this study, two versions of the branching corrected mean field (BCMF) method are proposed. Namely, when trajectory branching is identified, BCMF stochastically selects either the reflected or the nonreflected group to build the new mean field trajectory or splits the mean field trajectory into two new trajectories with the corresponding weights. As benchmarked in six standard model systems and an extensive model base with two hundred diverse scattering models, BCMF significantly improves the accuracy while retaining the high efficiency of the traditional EMF. In fact, BCMF closely reproduces the exact quantum dynamics in all investigated systems, thus highlighting the essential role of branching correction in nonadiabatic dynamics simulations of general systems.

Quantal diffusion approach for multinucleon transfer processes in theNi58,64+Pb208reactions: Toward the production of unknown neutron-rich nuclei

Background: In recent years, substantial efforts have been made for the study of multinucleon transfer reactions at energies around the Coulomb barrier both experimentally and theoretically, aiming at the production of unknown neutron-rich heavy nuclei. It is crucial to provide reliable theoretical predictions based on microscopic theories with sufficient predictive power.Purpose: This paper aims to clarify the applicability of the quantal diffusion approach based on the stochastic mean-field (SMF) theory for multinucleon transfer processes. Isotope production cross sections are evaluated for the reactions of $^{64}\mathrm{Ni}+^{208}\mathrm{Pb}$ at ${E}_{\mathrm{c}.\mathrm{m}.}$ $=$ 268 MeV and $^{58}\mathrm{Ni}+^{208}\mathrm{Pb}$ at ${E}_{\mathrm{c}.\mathrm{m}.}$ $=$ 270 MeV and are compared with available experimental data.Methods: Three-dimensional time-dependent Hartree-Fock (TDHF) calculations are carried out for a range of initial orbital angular momenta with Skyrme SLy4d functional. Quantal diffusion equations, derived based on the SMF theory, for variances and covariance of neutron and proton numbers of reaction products are solved, with microscopic drift and diffusion coefficients obtained from time evolution of occupied single-particle orbitals in TDHF. Secondary de-excitation processes, both particle evaporation and fission, are simulated by a statistical compound-nucleus de-excitation model, gemini++.Results: Dynamics of a fast isospin equilibration process followed by a slow drift toward the mass symmetry are commonly observed, as expected. Various reaction outcomes are evaluated, including average mass and charge numbers of reaction products, total kinetic energy loss (TKEL), scattering angle, contact time, and production cross sections for primary and secondary products. By comparing with the experimental data, we find that SMF and TDHF quantitatively reproduce experimental data for few-nucleon-transfer channels around the average values. In contrast, for many-nucleon-transfer channels, we find that the SMF approach provides much better description of the experimentally measured isotopic distributions. The results underline the importance of beyond-mean-field effects, especially one-body (mean-field) fluctuations and correlations, in describing multinucleon transfer processes. Moreover, through a combined analysis of SMF with a statistical model, gemini++, we find a significant contribution of transfer-induced fission, which is consistent with the experimental observation. In some cases, the SMF approach overestimates the isotopic width, requiring further improvements of the theoretical description. Possible ways to improve the description are discussed.Conclusions: The SMF approach is designed to describe the quantum many-body problem according to an ensemble of mean-field trajectories, taking into account part of many-body correlations in the description. As it requires feasible computational costs comparable to the ordinary TDHF approach, together with further model improvements, it will be a promising tool in the search for optimal reaction conditions to produce yet-unknown neutron-rich heavy nuclei through the multinucleon transfer reaction.

Driven-dissipative dynamics of atomic ensembles in a resonant cavity: Quasiperiodic route to chaos and chaotic synchronization

We analyze the origin and properties of the chaotic dynamics of two atomic ensembles in a driven-dissipative experimental setup, where they are collectively damped by a bad cavity mode and incoherently pumped by a Raman laser. Starting from the mean-field equations, we explain the emergence of chaos by way of quasiperiodicity — presence of two or more incommensurate frequencies. This is known as the Ruelle–Takens–Newhouse route to chaos. The equations of motion have a Z2-symmetry with respect to the interchange of the two ensembles. However, some of the attractors of these equations spontaneously break this symmetry. To understand the emergence and subsequent properties of various attractors, we concurrently study the mean-field trajectories, Poincaré sections, maximum and conditional Lyapunov exponents, and power spectra. Using Floquet analysis, we show that quasiperiodicity is born out of non-Z2-symmetric oscillations via a supercritical Neimark–Sacker bifurcation. Changing the detuning between the level spacings in the two ensembles and the repump rate results in the synchronization of the two chaotic ensembles. In this regime, the chaotic intensity fluctuations of the light radiated by the two ensembles are identical. Identifying the synchronization manifold, we understand the origin of synchronized chaos as a tangent bifurcation intermittency of the Z2-symmetric oscillations. At its birth, synchronized chaos is unstable. The interaction of this attractor with other attractors causes on–off intermittency until the synchronization manifold becomes sufficiently attractive. We also show coexistence of different phases in small pockets near the boundaries.

Collective Stochastic Discrete Choice Problems: A Min-LQG Dynamic Game Formulation

We consider a class of dynamic collective choice models with social interactions, whereby a large number of nonuniform agents have to individually settle on one of multiple discrete alternative choices, with the relevance of their would-be choices continuously impacted by noise and the unfolding group behavior. This class of problems is modeled here as a so-called min-LQG game, i.e., a linear quadratic Gaussian dynamic and noncooperative game, with an additional combinatorial aspect in that it includes a final choice-related minimization in its terminal cost. The presence of this minimization term is key to enforcing some specific discrete choice by each individual agent. The theory of mean field games is invoked to generate a class of decentralized agent feedback control strategies, which are then shown to converge to an exact Nash equilibrium of the game as the number of players increases to infinity. A key building block in our approach is an explicit solution to the problem of computing the best response of a generic agent to some arbitrarily posited smooth mean field trajectory. Ultimately, an agent is shown to face a continuously revised discrete choice problem, where greedy choices dictated by current conditions must be constantly balanced against the risk of the future process noise upsetting the wisdom of such decisions. We show that any Nash equilibrium of the game is defined by an a priori computable probability matrix, which describes the distribution of the players’ choices over the alternatives. The results are illustrated through simulations.

Hierarchical relaxation dynamics in a tilted two-band Bose-Hubbard model

We numerically examine slow and hierarchical relaxation dynamics of interacting bosons described by a tilted two-band Bose-Hubbard model. The system is found to exhibit signatures of quantum chaos within the spectrum and the validity of the eigenstate thermalization hypothesis for relevant physical observables is demonstrated for certain parameter regimes. Using the truncated Wigner representation in the semiclassical limit of the system, dynamics of relevant observables reveal hierarchical relaxation and the appearance of prethermalized states is studied from the perspective of statistics of the underlying mean-field trajectories. The observed prethermalization scenario can be attributed to different stages of glassy dynamics in the mode-time configuration space due to dynamical phase transition between ergodic and nonergodic trajectories.

On the stability of an adaptive learning dynamics in traffic games

This paper investigates the dynamic stability of an adaptive learning procedure in a traffic game. Using the Routh-Hurwitz criterion we study the stability of the rest points of the corresponding mean field dynamics. In the special case with two routes and two players we provide a full description of the number and nature of these rest points as well as the global asymptotic behavior of the dynamics. Depending on the parameters of the model, we find that there are either one, two or three equilibria and we show that in all cases the mean field trajectories converge towards a rest point for almost all initial conditions.

Three sources of errors in the Ehrenfest treatment of inelastic scattering and possible ways of resolving them.

In order to identify the origin of possible errors in the mixed quantum/classical approach to inelastic scattering [A. Semenov and D. Babikov, J. Chem. Phys. 140, 044306 (2014) and A. Semenov, M.-L. Dubernet, and D. Babikov, J. Chem. Phys. 141, 114304 (2014)], a simplified model is considered that consists of one intermolecular degree of freedom and two intramolecular states, coupled by a simple potential. For this system, analytic derivations are carried out to determine (i) the exact quantum mechanical solution of the inelastic scattering problem, (ii) a simplified version of it with all oscillatory terms neglected, and (iii) the Ehrenfest solution in which the translational motion is described by the mean-field trajectory while the internal molecular motion is treated by the time-dependent Schrodinger equation. It is shown that the appropriate choice of velocity for the mean-field trajectory permits to enforce microscopic reversibility and gives results in excellent agreement with full-quantum results. The average velocity method of Billing is rigorously derived as a limiting case (of this more general approach), when reversibility is enforced locally, at the initial moment of time only. It is demonstrated that errors of state-to-state transition probabilities in the Ehrenfest approach occur at lower values of total energy E if the magnitudes of excitation energy ΔE, potential energy difference between the two states ΔV, and coupling of two states V12 are large. Possible ways of applying this concept to rotational transitions in real molecules are explored, using examples from CO + CO inelastic scattering.

A simplified BBGKY hierarchy for correlated fermions from a stochastic mean-field approach

The stochastic mean-field (SMF) approach allows to treat correlations beyond mean-field using a set of independent mean-field trajectories with appropriate choice of fluctuating initial conditions. We show here, that this approach is equivalent to a simplified version of the Bogolyubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy between one-, two-, ..., N-body degrees of freedom. In this simplified version, one-body degrees of freedom are coupled to fluctuations to all orders while retaining only specific terms of the general BBGKY hierarchy. The use of the simplified BBGKY is illustrated with the Lipkin-Meshkov-Glick (LMG) model. We show that a truncated version of this hierarchy can be useful, as an alternative to the SMF, especially in the weak coupling regime to get physical insight in the effect beyond mean-field. In particular, it leads to approximate analytical expressions for the quantum fluctuations both in the weak and strong coupling regime. In the strong coupling regime, it can only be used for short time evolution. In that case, it gives information on the evolution time-scale close to a saddle point associated to a quantum phase-transition. For long time evolution and strong coupling, we observed that the simplified BBGKY hierarchy cannot be truncated and only the full SMF with initial sampling leads to reasonable results.

Ultrafast dynamics of finite Hubbard clusters: A stochastic mean-field approach

Finite lattice models are a prototype for strongly correlated quantum systems and capture essential properties of condensed matter systems. With the dramatic progress in ultracold atoms in optical lattices, finite fermionic Hubbard systems have become directly accessible in experiments, including their ultrafast dynamics far from equilibrium. Here, we present a theoretical approach that is able to treat these dynamics in any dimension and fully includes inhomogeneity effects. The method consists in stochastic sampling of mean-field trajectories and is found to be more accurate and efficient than current nonequilibrium Green functions approaches. This is demonstrated for Hubbard clusters with up to 512 particles in one, two and three dimensions.

A New Trajectory Branching Approximation To Propagate the Mixed Quantum-Classical Liouville Equation

Starting from the mixed quantum-classical Liouville (MQCL) equation, we derive a new trajectory branching method as a modification to the conventional mean field approximation. In the new method, the mean field approximation is used to propagate the mixed quantum-classical dynamics for short times. When the mean field description becomes invalid, new trajectories are added in the simulation by branching the single trajectory into multiple ones. To achieve this, a new set of variables are defined to monitor the deviations of the dynamics on different potential energy surfaces from the reference mean field trajectory, and their equations of motion are derived from the MQCL equation based on the method of first moment expansion. The new method is tested on several one-dimensional two surface problems and is shown to correctly solve the problem of the mean field approximation in several cases.

Norm-conserving diffusion Monte Carlo method and diagrammatic expansion of interacting Drude oscillators: Application to solid xenon

The quantum Drude oscillator (QDO) model, which allows many-body polarization and dispersion to be treated both on an equal footing and beyond the dipole limit, is investigated using two approaches to the linear scaling diffusion Monte Carlo (DMC) technique. The first is a general purpose norm-conserving DMC (NC-DMC) method wherein the number of walkers, $N$, remains strictly constant thereby avoiding the sudden death or explosive growth of walker populations with an error that vanishes as $\mathcal{O}({N}^{\ensuremath{-}1})$ in the absence of weights. As NC-DMC satisfies detailed balance, a phase space can be defined that permits both an exact trajectory weighting and a fast mean-field trajectory weighting technique to be constructed which can eliminate or reduce the population bias, respectively. The second is a many-body diagrammatic expansion for trial wave functions in systems dominated by strong on-site harmonic coupling and a dense matrix of bilinear coupling constants such as the QDO in the dipole limit; an approximate trial function is introduced to treat two-body interactions outside the dipole limit. Using these approaches, high accuracy is achieved in studies of the fcc-solid phase of the highly polarizable atom, xenon, within the QDO model. It is found that 200 walkers suffice to generate converged results for systems as large as 500 atoms. The quality of QDO predictions compared to experiment and the ability to generate these predictions efficiently demonstrate the feasibility of employing the QDO approach to model long-range forces.

Application of the locally enhanced sampling (LES) and a mean field with a binary collision correction (cLES) to the simulation of argon diffusion and nitric oxide recombination in myoglobin

Simulations of argon diffusion and of picosecond recombination of nitric oxide to myoglobin are presented. Three computational methods are compared, usual classical trajectories, mean field trajectories, and mean field trajectories with a binary collision correction. The ligand mobility and the spatial distribution of the ligand in the protein interior are examined. Time-dependent properties calculated with the binary collision model are in good agreement with exact simulations. This is to be contrasted with the original mean field protocol that is not working well for dynamics