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Wolfhard Janke

Publications and source records attributed to Wolfhard Janke.

At least 37 records · Page 2Linked to original sources

Superdiffusion-like behavior in zero-temperature coarsening of the $d=3$ Ising model

One key aspect of coarsening following a quench below the critical temperature is domain growth. For the non-conserved Ising model a power-law growth of domains of like spins with exponent $α= 1/2$ is predicted. Including recent work, it was not possible to clearly observe this growth law in the special case of a zero-temperature quench in the three-dimensional model. Instead a slower growth with $α<1/2$ was reported. We attempt to clarify this discrepancy by running large-scale Monte Carlo simulations of lattice sizes up to $L=2048$ employing an efficient GPU implementation. Indeed, at late times we measure domain sizes compatible with the expected growth law -- but surprisingly, at still later times domains even grow superdiffusively, i.e., with $α> 1/2$. We argue that this new problem is possibly caused by sponge-like structures emerging at early times.

cond-mat.stat-mech↗

Monte Carlo Simulation of Long Hard-Sphere Polymer Chains in Two to Five Dimensions

We perform simulations for long hard-sphere polymer chains using a recently developed binary-tree based Monte Carlo method. Systems in two to five dimensions with free and periodic boundary conditions and up to $10^7$ repeat units are considered. We focus on the scaling properties of the end-to-end distance and on the entropy and their dependence on the sphere diameter. To this end new methods for measuring entropy and its derivatives are introduced. By determining the Flory exponent $ν$ and the weakly universal amplitude ratio of end-to-end distance to radius of gyration we find that the system generally reproduces the behavior of self-avoiding lattice walks in strong support of universality.

cond-mat.soft↗

Fast, hierarchical, and adaptive algorithm for Metropolis Monte Carlo simulations of long-range interacting systems

We present a fast, hierarchical, and adaptive algorithm for Metropolis Monte Carlo simulations of systems with long-range interactions that reproduces the dynamics of a standard implementation exactly, i.e., the generated configurations and consequently all measured observables are identical, allowing in particular for nonequilibrium studies. The method is demonstrated for the power-law interacting long-range Ising model with nonconserved order parameter and a Lennard-Jones system both in two dimensions. The measured runtimes support an average complexity $O(N\log N)$, where $N$ is the number of spins or particles. Importantly, prefactors of this scaling behavior are small, which in practice manifests in speedup factors larger than $10^4$. The method is general and will allow the treatment of large systems that were out of reach before, likely enabling a more detailed understanding of physical phenomena rooted in long-range interactions.

physics.comp-ph↗

Wang-Landau simulations with non-flat distributions

We show how the well-known Wang-Landau method can be modified to produce non-flat distributions. Through the choice of a suitable profile this can lead to an increase in efficiency for some systems. Examples for such an enhancement are provided.

physics.comp-ph↗

A simple algorithm for uniform sampling on the surface of a hypersphere

We propose a simple method for uniform sampling of points on the surface of a hypersphere in arbitrarily many dimensions. By avoiding the evaluation of computationally expensive functions like logarithms, sines, cosines, or higher order roots the new method is faster than alternative techniques.

math.NA↗

Resampling schemes in population annealing -- numerical results

Population annealing (PA) is a population-based algorithm that is designed for equilibrium simulations of thermodynamic systems with a rough free energy landscape. It is known to be more efficient in doing so than standard Markov chain Monte Carlo alone. The algorithm has a number of parameters that can be fine-tuned to improve performance. While there is some theoretical and numerical work regarding most of these parameters, there appears to be a gap in the literature concerning the role of resampling in PA. Here, we present a numerical comparison of a number of resampling schemes for PA simulations of the 2D Ising model.

cond-mat.stat-mech↗

Activity Mediated Globule to Coil Transition of a Flexible Polymer in Poor Solvent

Understanding the role of self-propulsion on the conformational properties of active filamentous objects has relevance in biology. In this context, we consider a flexible bead-spring model polymer for which along with both attractive and repulsive interactions among the non-bonded monomers, activity for each bead works along its intrinsic direction of self-propulsion. We study its kinetics in the overdamped limit, following a quench from good to poor solvent condition. We observe that with low activities, though the kinetic pathways remain similar, the scaling exponent for the relaxation time of globule formation becomes smaller than that for the passive case. Interestingly, for higher activities when self-propulsion dominates over interaction energy, the polymer becomes more extended. In its steady state, the variation of the spatial extension of the polymer, measured via its gyration radius, shows two completely different scaling regimes: The corresponding Flory exponent changes from $1/3$ to $3/5$ similar to a transition of the polymer from a globular state to a self-avoiding walk. This can be explained by an interplay among three energy scales present in the system, viz., the "ballistic", thermal, and interaction energy.

cond-mat.soft↗

Role of temperature and alignment activity on kinetics of coil-globule transition of a flexible polymer

We study the nonequilibrium kinetics during the coil-globule transition of a flexible polymer chain with active beads after a quench from good to poor solvent condition using molecular dynamics simulation. Activity for each bead is introduced via the well-known Vicsek-like alignment rule due to which the velocity of a bead tries to align towards the average direction of its neighbors. We investigate the role of quenching temperature with varying activity during collapse of this polymer. We find that although for lower activities the kinetics remains qualitatively similar for different temperatures, for higher activity noticeable differences can be identified.

cond-mat.soft↗

Effects of Alignment Activity on the Collapse Kinetics of a Flexible Polymer

Dynamics of various biological filaments can be understood within the framework of active polymer models. Here we consider a bead-spring model for a flexible polymer chain in which the active interaction among the beads is introduced via an alignment rule adapted from the Vicsek model. Following a quench from the high-temperature coil phase to a low-temperature state point, we study the coarsening kinetics via molecular dynamics (MD) simulations using the Langevin thermostat. For the passive polymer case the low-temperature equilibrium state is a compact globule. Results from our MD simulations reveal that though the globular state is also the typical final state in the active case, the nonequilibrium pathways to arrive at such a state differ from the passive picture due to the alignment interaction among the beads. We notice that deviations from the intermediate "pearl-necklace"-like arrangement, that is observed in the passive case, and the formation of more elongated dumbbell-like structures increase with increasing activity. Furthermore, it appears that while a small active force on the beads certainly makes the coarsening process much faster, there exists nonmonotonic dependence of the collapse time on the strength of active interaction. We quantify these observations by comparing the scaling laws for the collapse time and growth of pearls with the passive case.

cond-mat.soft↗

Zero-Temperature Coarsening in the Two-Dimensional Long-Range Ising Model

We investigate the nonequilibrium dynamics following a quench to zero temperature of the non-conserved Ising model with power-law decaying long-range interactions $\propto 1/r^{d+σ}$ in $d=2$ spatial dimensions. The zero-temperature coarsening is always of special interest among nonequilibrium processes, because often peculiar behavior is observed. We provide estimates of the nonequilibrium exponents, viz., the growth exponent $α$, the persistence exponent $θ$, and the fractal dimension $d_f$. It is found that the growth exponent $α\approx 3/4$ is independent of $σ$ and different from $α=1/2$ as expected for nearest-neighbor models. In the large $σ$ regime of the tunable interactions only the fractal dimension $d_f$ of the nearest-neighbor Ising model is recovered, while the other exponents differ significantly. For the persistence exponent $θ$ this is a direct consequence of the different growth exponents $α$ as can be understood from the relation $d-d_f=θ/α$; they just differ by the ratio of the growth exponents $\approx 3/2$. This relation has been proposed for annihilation processes and later numerically tested for the $d=2$ nearest-neighbor Ising model. We confirm this relation for all $σ$ studied, reinforcing its general validity.

cond-mat.stat-mech↗

Motion of a Polymer Globule with Vicsek-like Activity: From Super-diffusive to Ballistic Behavior

Via molecular dynamics simulation with Langevin thermostat we study the structure and dynamics of a flexible bead-spring active polymer model after a quench from good to poor solvent conditions. The self propulsion is introduced via a Vicsek-like alignment activity rule which works on each individual monomer in addition to the standard attractive and repulsive interactions among the monomeric beads. We observe that the final conformations are in the globular phase for the passive as well as for all the active cases. By calculating the bond length distribution, radial distribution function, etc., we show that the kinetics and also the microscopic details of these \textit{pseudo equilibrium} globular conformations are not the same in all the cases. Moreover, the center-of-mass of the polymer shows a more directed trajectory during its motion and the behavior of the mean-squared-displacement gradually changes from a super-diffusive to ballistic under the influence of the active force in contrast to the diffusive behavior in the passive case.

cond-mat.soft↗

Knots are Generic Stable Phases in Semiflexible Polymers

Semiflexible polymer models are widely used as a paradigm to understand structural phases in biomolecules including folding of proteins. Since stable knots are not so common in real proteins, the existence of stable knots in semiflexible polymers has not been explored much. Here, via extensive replica exchange Monte Carlo simulation we investigate the same for a bead-stick and a bead-spring homopolymer model that covers the whole range from flexible to stiff. We establish the fact that the presence of stable knotted phases in the phase diagram is dependent on the ratio $r_b/r_{\rm{min}}$ where $r_b$ is the equilibrium bond length and $r_{\rm{min}}$ is the distance for the strongest nonbonded contacts. Our results provide evidence for both models that if the ratio $r_b/r_{\rm{min}}$ is outside a small window around unity then depending on the bending stiffness one always encounters stable knotted phases along with the usual frozen and bent-like structures at low temperatures. These findings prompt us to conclude that knots are generic stable phases in semiflexible polymers.

cond-mat.soft↗

Understanding population annealing Monte Carlo simulations

Population annealing is a recent addition to the arsenal of the practitioner in computer simulations in statistical physics and beyond that is found to deal well with systems with complex free-energy landscapes. Above all else, it promises to deliver unrivaled parallel scaling qualities, being suitable for parallel machines of the biggest calibre. Here we study population annealing using as the main example the two-dimensional Ising model which allows for particularly clean comparisons due to the available exact results and the wealth of published simulational studies employing other approaches. We analyze in depth the accuracy and precision of the method, highlighting its relation to older techniques such as simulated annealing and thermodynamic integration. We introduce intrinsic approaches for the analysis of statistical and systematic errors, and provide a detailed picture of the dependence of such errors on the simulation parameters. The results are benchmarked against canonical and parallel tempering simulations.

cond-mat.stat-mech↗

Nonflat Histogram Techniques for Spin Glasses

We study the bimodal Edwards-Anderson spin glass comparing established methods, namely the multicanonical method, the $1/k$-ensemble and parallel tempering, to an approach where the ensemble is modified by simulating power-law-shaped histograms in energy instead of flat histograms as in the standard multicanonical case. We show that by this modification a significant speed-up in terms of mean round-trip times can be achieved for all lattice sizes taken into consideration.

cond-mat.dis-nn↗

Critical exponent $ν$ of the Ising model in three dimensions with long-range correlated site disorder analyzed with Monte Carlo techniques

We study the critical behavior of the Ising model in three dimensions on a lattice with site disorder by using Monte Carlo simulations. The disorder is either uncorrelated or long-range correlated with correlation function that decays according to a power-law $r^{-a}$. We derive the critical exponent of the correlation length $ν$ and the confluent correction exponent $ω$ in dependence of $a$ by combining different concentrations of defects $0.05 \leq p_d \leq 0.4$ into one global fit ansatz and applying finite-size scaling techniques. We simulate and study a wide range of different correlation exponents $1.5 \leq a \leq 3.5$ as well as the uncorrelated case $a = \infty$ and are able to provide a global picture not yet known from previous works. Additionally, we perform a dedicated analysis of our long-range correlated disorder ensembles and provide estimates for the critical temperatures of the system in dependence of the correlation exponent $a$ and the concentrations of defects $p_d$. We compare our results to known results from other works and to the conjecture of Weinrib and Halperin: $ν= 2/a$ and discuss the occurring deviations.

cond-mat.stat-mech↗

Aging in the long-range Ising model

The current understanding of aging phenomena is mainly confined to the study of systems with short-ranged interactions. Little is known about the aging of long-ranged systems. Here, the aging in the phase-ordering kinetics of the two-dimensional Ising model with power-law long-range interactions is studied via Monte Carlo simulations. The dynamical scaling of the two-time spin-spin autocorrelator is well described by simple aging for all interaction ranges studied. The autocorrelation exponents are consistent with $λ=1.25$ in the effectively short-range regime, while for stronger long-range interactions the data are consistent with $λ=d/2=1$. For very long-ranged interactions, strong finite-size effects are observed. We discuss whether such finite-size effects could be misinterpreted phenomenologically as sub-aging.

cond-mat.stat-mech↗

Simulating Met-Enkephalin With Population Annealing Molecular Dynamics

Met-enkephalin, one of the smallest opiate peptides and an important neurotransmitter, is a widely used benchmarking problem in the field of molecular simulation. Through its range of possible low-temperature conformations separated by free-energy barriers it was previously found to be hard to thermalize using straight canonical molecular dynamics simulations. Here, we demonstrate how one can use the recently proposed population annealing molecular dynamics scheme to overcome these difficulties. We show how the use of multi-histogram reweighting allows one to accurately estimate the density of states of the system and hence derive estimates such as the potential energy as quasi continuous functions of temperature. We further investigate the free-energy surface as a function of end-to-end distance and radius-of-gyration and observe two distinct basins of attraction.

cond-mat.soft↗

Massively parallel simulations for disordered systems

Simulations of systems with quenched disorder are extremely demanding, suffering from the combined effect of slow relaxation and the need of performing the disorder average. As a consequence, new algorithms, improved implementations, and alternative and even purpose-built hardware are often instrumental for conducting meaningful studies of such systems. The ensuing demands regarding hardware availability and code complexity are substantial and sometimes prohibitive. We demonstrate how with a moderate coding effort leaving the overall structure of the simulation code unaltered as compared to a CPU implementation, very significant speed-ups can be achieved from a parallel code on GPU by mainly exploiting the trivial parallelism of the disorder samples and the near-trivial parallelism of the parallel tempering replicas. A combination of this massively parallel implementation with a careful choice of the temperature protocol for parallel tempering as well as efficient cluster updates allows us to equilibrate comparatively large systems with moderate computational resources.

physics.comp-ph↗