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Gerhard Jung

Publications and source records attributed to Gerhard Jung.

At least 19 recordsLinked to original sources

Coarse-graining far-from-equilibrium dynamics using oblique projectors

We generalize the Mori-Zwanzig projection operator formalism by introducing an oblique projector using biorthogonal variables to coarse-grain the dynamics of systems far from equilibrium, such as active or living matter. Improving on previously used orthogonal projectors, the oblique projector correctly decomposes the emergent interactions of the coarse-grained particles into systematic and stochastic contributions. We show that the formalism directly connects to established results in non-equilibrium linear response theory and adiabatic perturbation theory. Based on this formalism, we develop a coarse-graining algorithm which we apply to extract the emergent non-equilibrium chiral dynamics of a passive tracer in a chiral active bath. Our theory correctly predicts the odd transport properties and a confinement-induced shift of the chiral frequency of the tracer.

cond-mat.soft

Theory of collective learning in populations of adaptive agents

We investigate homogeneous populations of smart active agents that exchange information with their neighbors to perform a decentralized learning process aimed at achieving a prescribed macroscopic state. Such agents may, for example, represent simple microrobots. The exchanged information comprises tunable parameters governing the agent dynamics, referred to as the individual policy, together with an internal memory encoding previously visited states. This memory is used to evaluate a reward that quantifies the success of a policy to achieve the prescribed state. We extend the kinetic-theory description of collective learning in spatially homogeneous systems [Phys. Rev. Lett. 134, 248302 (2025)] and derive formal evolution equations for the distribution of policies across the population. A central outcome of our theory is the emergence of an effective reward function that fully determines the evolution of the policy distribution and encapsulates the microscopic details of the agents physical and memory dynamics. We obtain closed equations for the policy mean and variance which admit explicit time-dependent solutions under the assumption of Gaussian-distributed memories and polices. To illustrate the framework, we present a series of minimal microscopic models, considering both perfect and partial separation of physical, memory and policy exchange time scales, as well as models with one- and two-dimensional policies. The obtained theoretical results compare well with agent-based numerical simulations. The theory captures key aspects of collective learning, including the influence of population diversity and reward fluctuations on learning performance. Finally, we discuss potential applications to swarm robotics and machine learning, and highlight connections with classical models of biological evolution, including the Replicator equation and the Moran model.

cond-mat.stat-mech

Limits of the Non-Linear Generalized Langevin Equation: Cross-Correlations, Irreversibility and Desynchronization

The generalized Langevin equation (GLE) is widely used to model complex soft-matter systems, including biomolecular dynamics, by incorporating memory effects and colored noise into coarse-grained descriptions. However, recent results suggest that combining memory with non-linear forces, ubiquitous in soft matter, introduces fundamental analytical inconsistencies. Here, using a simplified model, we investigate the practical numerical consequences of these analytical results. We show that non-linear forces generate cross-correlations with the noise, modifying the fluctuation-dissipation theorem and rendering the noise position-dependent and irreversible. This implies that the commonly assumed reversible Gaussian noise in GLE simulations fails to capture essential features of the microscopic fluctuations. For weak non-linearities, these issues can be partially resolved either by using an iterative optimization of memory or by using microscopically consistent noise, which unexpectedly synchronizes GLE trajectories with the underlying microscopic dynamics. For stronger non-linearities like high barriers or shoulders in the external potential, however, iterative reconstruction fails and we observe desynchronization, indicating that the non-linear GLE no longer correctly reproduces the microscopic dynamics. Our results show in which situations non-linear GLEs can be accurately applied and when they fail, thus providing practical guidance for their application to coarse-grain soft-matter systems.

cond-mat.soft

Entropy of Liquids and Glasses from Recurring Structural Patterns

We compute the low-temperature configurational entropy of a two-dimensional supercooled liquid. Our method, based on a higher-dimensional version of the Grassberger--Procaccia algorithm, can be implemented in a manner that is entirely agnostic with respect to both the dynamics and the theoretical framework, as any genuine notion of order should be. In this construction, entropy is obtained as the decay rate of recurrent structural patterns with increasing patch size, directly linking entropy reduction to the growing persistence of amorphous order. Because the method requires only particle positions, without any knowledge of the interaction potential or even of the particle sizes, it can be applied directly to both equilibrium and nonequilibrium aging configurations. The resulting configurational entropy, together with the higher-order R\'enyi complexities, agree quantitatively with values obtained from conventional definitions. Remarkably, the entropies measured during aging coincide with their equilibrium counterparts when compared at the same inherent-structure energy.

cond-mat.stat-mech

Numerical investigation of the equilibrium Kauzmann transition in a two-dimensional atomistic glass

Dense liquids gradually transform into non-equilibrium amorphous solids as they pass through the experimental glass transition. Experimentally, ergodicity is lost because measurements are conducted within a finite time window. More than seventy years ago, Kauzmann posed a fundamental question: If experiments could run indefinitely, would there exist a critical temperature at which an ergodicity-breaking phase transition occurs? Random first-order transitions represent the modern theoretical framework for this idea, rigorously established in the mean-field limit of high-dimensional atomistic systems and several idealized physical models. However, achieving theoretical understanding in finite dimensions is challenging, while experimental and numerical limitations on accessible timescales hinder direct observation of the putative Kauzmann transition. Here, we overcome this longstanding barrier by developing a computational strategy that combines three advanced Monte Carlo methods to access the equilibrium thermodynamic properties of a two-dimensional atomistic glass-former down to zero temperature across a range of system sizes. This enables us to directly measure thermodynamic and structural observables that provide unambiguous evidence that the system undergoes a Kauzmann transition at a temperature that vanishes in the thermodynamic limit. This transition is towards an ideal glass state characterized by a complex energy landscape with a hierarchical organization of low-lying states. Our results are the first demonstration that computer simulations can fully probe the statistical mechanics of the bulk transition to a non-ergodic glass state. We anticipate that our study will serve as a foundation for future simulation work on larger systems, three-dimensional materials, and more complex glass-forming models to fully elucidate the nature of the glass state of matter.

cond-mat.soft

Inhomogeneous Diffusion in Confined Colloidal Suspensions

We have performed confocal microscopy experiments and computer simulations of colloidal suspensions with moderate volume fraction confined between two quasi-parallel, rough walls [A. Villada-Balbuena et al., Soft Matter, 2022, 18, 4699-4714]. Here we investigate many facets of the dynamical properties of the system, such as confined and inhomogeneous diffusion, mean first-passage times and generalized incoherent scattering functions. We observe that the experiment features strong footprints of the confinement in the dynamical properties, such as inhomogeneous diffusion coefficients and non-zero off-diagonal elements in the incoherent scattering function which we can quantitatively model and analyze with computer simulations. This allows us, for example, to systematically investigate the impact of surface roughness. Our comparative study therefore advances the fundamental understanding of the impact of confinement on dynamics in fluids and colloidal suspensions.

cond-mat.soft

Kinetic theory of decentralized learning for smart active matter

Smart active matter has the ability to control its motion guided by individual policies to achieve collective goals. We introduce a theoretical framework to study a decentralized learning process in which agents can locally exchange policies to adapt their behavior and maximize a predefined reward function. We use our formalism to derive explicit hydrodynamic equations for the policy dynamics. We apply the theory to two different microscopic models where policies correspond either to fixed parameters similar to evolutionary dynamics, or to state-dependent controllers known from the field of robotics. We find good agreement between theoretical predictions and agent-based simulations. By deriving fundamental control parameters and uncertainty relations, our work lays the foundations for a statistical physics analysis of decentralized learning.

cond-mat.stat-mech

Normalizing flows as an enhanced sampling method for atomistic supercooled liquids

Normalizing flows can transform a simple prior probability distribution into a more complex target distribution. Here, we evaluate the ability and efficiency of generative machine learning methods to sample the Boltzmann distribution of an atomistic model for glass-forming liquids. This is a notoriously difficult task, as it amounts to ergodically exploring the complex free energy landscape of a disordered and frustrated many-body system. We optimize a normalizing flow model to successfully transform high-temperature configurations of a dense liquid into low-temperature ones, near the glass transition. We perform a detailed comparative analysis with established enhanced sampling techniques developed in the physics literature to assess and rank the performance of normalizing flows against state-of-the-art algorithms. We demonstrate that machine learning methods are very promising, showing a large speedup over conventional molecular dynamics. Normalizing flows show performances comparable to parallel tempering and population annealing, while still falling far behind the swap Monte Carlo algorithm. Our study highlights the potential of generative machine learning models in scientific computing for complex systems, but also points to some of its current limitations and the need for further improvement.

cond-mat.soft

Noise-cancellation algorithm for simulations of Brownian particles

We investigate the usage of a recently introduced noise-cancellation algorithm for Brownian simulations to enhance the precision of measuring transport properties such as the mean-square displacement or the velocity-autocorrelation function. The algorithm is based on explicitly storing the pseudo-random numbers used to create the randomized displacements in computer simulations and subtracting them from the simulated trajectories. The resulting correlation function of the reduced motion is connected to the target correlation function up to a cross-correlation term. Using analytical theory and computer simulations, we demonstrate that the cross-correlation term can be neglected in all three systems studied in this aper. We further expand the algorithm to Monte Carlo simulations and analyze the performance of the algorithm and rationalize that it works particularly well for unbounded, weakly interacting systems in which the precision of the mean-square displacement can be improved by orders of magnitude.

physics.comp-ph

How boundary interactions dominate emergent driving of passive probes in active matter

Colloidal probes immersed in an active bath have been found to behave like active particles themselves. Here, we use coarse-grained simulations to investigate the mechanisms behind this behavior. We find that the active motion of the colloid cannot be simply attributed to the convective motion in the bath. Instead, the boundary of the probe contributes significantly to these adopted dynamics by causing active bath particles to spontaneously accumulate at the probe. This gathering of active bath particles then pushes the probe, thus promoting its emergent active-particle-like behavior. Furthermore, we find that the dynamic properties of the probe depend on its size in a non-monotonic way, which further highlights the non-trivial interplay between probe and bath.

cond-mat.soft

Passive particle in an active bath: How can we tell it is out of equilibrium?

We study a passive probe immersed in a fluid of active particles. Despite the system's non-equilibrium nature, the trajectory of the probe does not exhibit non-equilibrium signatures: its velocity distribution remains Gaussian, the second fluctuation dissipation theorem is not fundamentally violated, and the motion does not indicate breaking of time reversal symmetry. To tell that the probe is out of equilibrium requires examination of its behavior in tandem with that of the active fluid: the kinetic temperature of the probe does not equilibrate to that of the surrounding active particles. As a strategy to diagnose non-equilibrium from probe trajectories alone, we propose to examine their response to a small perturbation which reveals a non-equilibrium signature through a violation of the first fluctuation dissipation theorem.

cond-mat.soft

Stability of branched tubular membrane structures

We study the energetics and stability of branched tubular membrane structures by computer simulations of a triangulated network model. We find that triple (Y-)junctions can be created and stabilized by applying mechanical forces, if the angle between branches is 120 o . The same holds for tetrahedral junctions with tetraeder angles. If the wrong angles are enforced, the branches coalesce to a linear structure, a pure tube. After releasing the mechanical force, Y-branched structures remain metastable if one constrains the enclosed volume and the average curvature (the area difference) to a fixed value; tetrahedral junctions however split up into two Y-junctions. Somewhat counterintuitively, the energy cost of adding a Y-branch is negative in structures with fixed surface area and tube diameter, even if one accounts for the positive contribution of the additional branch end. For fixed average curvature, however, adding a branch also enforces a thinning of tubes, therefore the overall curvature energy cost is positive. Possible implications for the stability of branched networks structures in cells are discussed.

physics.bio-ph

Roadmap on machine learning glassy dynamics

Unraveling the connections between microscopic structure, emergent physical properties, and slow dynamics has long been a challenge when studying the glass transition. The absence of clear visible structural order in amorphous configurations complicates the identification of the key physical mechanisms underpinning slow dynamics. The difficulty in sampling equilibrated configurations at low temperatures hampers thorough numerical and theoretical investigations. This perspective article explores the potential of machine learning (ML) techniques to face these challenges, building on the algorithms that have revolutionized computer vision and image recognition. We present recent successful ML applications, as well as many open problems for the future, such as transferability and interpretability of ML approaches. We highlight new ideas and directions in which ML could provide breakthroughs to better understand the fundamental mechanisms at play in glass-forming liquids. To foster a collaborative community effort, this article also introduces the ``GlassBench" dataset, providing simulation data and benchmarks for both two-dimensional and three-dimensional glass-formers. We propose critical metrics to compare the performance of emerging ML methodologies, in line with benchmarking practices in image and text recognition. The goal of this roadmap is to provide guidelines for the development of ML techniques in systems displaying slow dynamics, while inspiring new directions to improve our theoretical understanding of glassy liquids.

cond-mat.soft

Dynamic heterogeneity at the experimental glass transition predicted by transferable machine learning

We develop a transferable machine learning model which predicts structural relaxation from amorphous supercooled liquid structures. The trained networks are able to predict dynamic heterogeneity across a broad range of temperatures and time scales with excellent accuracy and transferability. We use the network transferability to predict dynamic heterogeneity down to the experimental glass transition temperature, $T_g$, where structural relaxation cannot be analyzed using molecular dynamics simulations. The results indicate that the strength, the geometry and the characteristic length scale of the dynamic heterogeneity evolve much more slowly near $T_g$ compared to their evolution at higher temperatures. Our results show that machine learning techniques can provide physical insights on the nature of the glass transition that cannot be gained using conventional simulation techniques.

cond-mat.soft

Mobility, response and transport in non-equilibrium coarse-grained models

We investigate two different types of non-Markovian coarse-grained models extracted from a linear, non-equilibrium microscopic system, featuring a tagged particle coupled to underdamped oscillators. The first model is obtained by analytically ``integrating out'' the oscillators and the second is derived using projection operator techniques. We observe that these two models behave very differently when the tagged particle is exposed to external harmonic potentials or pulling forces. Most importantly, we find that the analytic model has a well defined friction kernel and can be used to extract work, consistent with the microscopic system, while the projection model corresponds to an effective equilibrium model, which cannot be used to extract work. We apply the analysis to two popular non-equilibrium systems, time-delay feedback control and the active Ornstein-Uhlenbeck process. Finally, we highlight that our study could have important consequences for dynamic coarse-graining of non-equilibrium systems going far beyond the linear systems investigated in this manuscript.

cond-mat.stat-mech

Force renormalization for probes immersed in an active bath

Langevin equations or generalized Langevin equations (GLEs) are popular models for describing the motion of a particle in a fluid medium in an effective manner. Here we examine particles immersed in an inherently nonequilibrium fluid, i.e., an active bath, which are subject to an external force. Specifically, we consider two types of forces that are highly relevant for microrheological studies: A harmonic, trapping force and a constant, "drag" force. We study such systems by molecular simulations and use the simulation data to derive an effective GLE description. We find that, in an active bath, the external force in the GLE is not equal to the physical external force, but rather a renormalized external force, which can be significantly smaller. The effect cannot be attributed to the mere temperature renormalization, which is also observed.

cond-mat.soft

Dynamic Coarse-Graining of Linear and Non-Linear Systems: Mori-Zwanzig Formalism and Beyond

To investigate the impact of non-linear interactions on dynamic coarse graining, we study a simplified model system, featuring a tracer particle in a complex environment. Using a projection operator formalism and computer simulations, we systematically derive generalized Langevin equations describing the dynamics of this particle. We compare different kinds of linear and non-linear coarse-graining procedures to understand how non-linearities enter reconstructed generalized Langevin equations and how they influence the coarse-grained dynamics. For non-linear external potentials, we show analytically and numerically that the non-Gaussian parameter and the incoherent intermediate scattering function will not be correctly reproduced by the generalized Langevin equation if a linear projection is applied. This, however, can be overcome by using non-linear projection operators. We also study anharmonic coupling between the tracer and the environment and demonstrate that the reconstructed memory kernel develops an additional trap-dependent contribution. Our study highlights some open challenges and possible solutions in dynamic coarse graining.

cond-mat.soft

Computer Simulations and Mode-Coupling Theory of Glass-Forming Confined Hard-Sphere Fluids

We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time using the full system of matrix-valued integro-differential equations. We investigate several dynamical properties of supercooled liquids including scattering functions, frequency-dependent susceptibilities and mean-square displacements. Close to the glass transition, we find quantitative agreement between the coherent scattering function predicted from theory and evaluated from simulations, which enables us to make quantitative statements on caging and relaxation dynamics of the confined hard-sphere fluid.

cond-mat.soft