Strong Finite-size Effects Research Articles

Pushing the limit of quantum transport simulations

Simulations of quantum transport in coherent conductors have evolved into mature techniques that are used in fields of physics ranging from electrical engineering to quantum nanoelectronics and material science. The most efficient general-purpose algorithms have a computational cost that scales as $L^{6 \dots 7}$ in 3D, which on the one hand is a substantial improvement over older algorithms, but on the other hand still severely restricts the size of the simulation domain, limiting the usefulness of simulations through strong finite-size effects. Here, we present a novel class of algorithms that, for certain systems, allows to directly access the thermodynamic limit. Our approach, based on the Green's function formalism for discrete models, targets systems which are mostly invariant by translation, i.e. invariant by translation up to a finite number of orbitals and/or quasi-1D electrodes and/or the presence of edges or surfaces. Our approach is based on an automatic calculation of the poles and residues of series expansions of the Green's function in momentum space. This expansion allows to integrate analytically in one momentum variable. We illustrate our algorithms with several applications: devices with graphene electrodes that consist of half an infinite sheet; Friedel oscillation calculations of infinite 2D systems in presence of an impurity; quantum spin Hall physics in presence of an edge; the surface of a Weyl semi-metal in presence of impurities and electrodes connected to the surface. In this last example, we study the conduction through the Fermi arcs of the topological material and its resilience to the presence of disorder. Our approach provides a practical route for simulating 3D bulk systems or surfaces as well as other setups that have so far remained elusive.

Small-angle X-ray scattering intensity of multiscale models of spheres

The different approaches found in the literature to compute small-angle X-ray scattering intensities of stochastic Boolean models from their analytical formulations or their numerical realizations are reviewed. The advantages and drawbacks of the methods for the interpretation of small-angle X-ray scattering curves are investigated. Examples of multiscale models built from union and intersection of Boolean models of spheres and from Gamma or lognormal radius distributions are given. The scattering intensity computed from projections of realizations of such models is compared with the intensity computed from their analytical covariance. It appears that computation from projection induces a strong finite-size effect with a relative constant variance equal to 0.5. Comparison of scattering intensities of an intersection of Boolean model and the corresponding Cox model shows only subtle differences.

Dynamics of coupled modes for sliding particles on a fluctuating landscape.

The recently developed formalism of nonlinear fluctuating hydrodynamics (NLFH) has been instrumental in unraveling many new dynamical universality classes in coupled driven systems with multiple conserved quantities. In principle, this formalism requires knowledge of the exact expression of locally conserved current in terms of local density of the conserved components. However, for most nonequilibrium systems an exact expression is not available and it is important to know what happens to the predictions of NLFH in these cases. We address this question here in a system with coupled time evolution of sliding particles on a fluctuating energy landscape. In the disordered phase this system shows short-ranged correlations, the exact form of which is not known, and so the exact expression for current cannot be obtained. We use approximate expressions based on mean-field theory and corrections to it, to test the prediction of NLFH using numerical simulations. In this process we also discover important finite size effects and show how they affect the predictions of NLFH. We find that our system is rich enough to show a large variety of universality classes. From our analytics and simulations we have been able to find parameter values which lead to diffusive, Karder-Parisi-Zhang (KPZ), 5/3 Lévy, and modified KPZ universality classes. Interestingly, the scaling function in the modified KPZ case turns out to be close to the Prähofer-Spohn function, which is known to describe usual KPZ scaling. Our analytics also predict the golden mean and the 3/2 Lévy universality classes within our model but our simulations could not verify this, perhaps due to strong finite size effects.

Slow dynamics and strong finite-size effects in many-body localization with random and quasiperiodic potentials

We investigate charge relaxation in disordered and quasi-periodic quantum-wires of spin-less fermions ($t{-}V$-model) at different inhomogeneity strength $W$ in the localized and nearly-localized regime. Our observable is the time-dependent density correlation function, $\Phi(x,t)$, at infinite temperature. We find that disordered and quasi-periodic models behave qualitatively similar: Although even at longest observation times the width $\Delta x(t)$ of $\Phi(x,t)$ does not exceed significantly the non-interacting localization length, $\xi_0$, strong finite-size effects are encountered. Our findings appear difficult to reconcile with the rare-region physics (Griffiths effects) that often is invoked as an explanation for the slow dynamics observed by us and earlier computational studies. As a relatively reliable indicator for the boundary towards the many-body localized (MBL) regime even under these conditions, we consider the exponent function $\beta(t) {=} d\ln \Delta x(t) / d\ln t$. Motivated by our numerical data for $\beta$, we discuss a scenario in which the MBL-phase splits into two subphases: in MBL$_\text{A}$ $\Delta x(t)$ diverges slower than any power, while it converges towards a finite value in MBL$_\text{B}$. Within the scenario the transition between MBL$_\text{A}$ and the ergodic phase is characterized by a length scale, $\xi$, that exhibits an essential singularity $\ln \xi \sim 1/|W-W_\text{c}|$. Relations to earlier numerics and proposals of two-phase scenarios will be discussed.

Large effect of lateral box size in molecular dynamics simulations of liquid-solid friction.

Molecular dynamics simulations are a powerful tool to characterize liquid-solid friction. A slab configuration with periodic boundary conditions in the lateral dimensions is commonly used, where the measured friction coefficient could be affected by the finite lateral size of the simulation box. Here we show that for a very wetting liquid close to its melting temperature, strong finite size effects can persist up to large box sizes along the flow direction, typically ∼30 particle diameters. We relate the observed decrease of friction in small boxes to changes in the structure of the first adsorbed layer, which becomes less commensurable with the wall structure. Although these effects disappear for lower wetting cases or at higher temperatures, we suggest that the possible effect of the finite lateral box size on the friction coefficient should not be automatically set aside when exploring unknown systems.

Finite-Size Effects on Kármán Vortex in Molecular Dynamics Simulation

The characteristics of the Kármán vortex generated by a molecular dynamics (MD) simulation exhibit strong finite-size effects, and MD can only reproduce the experimental results qualitatively. Here, we seek the simulation conditions for quantitatively reproduce the vortex shedding frequency. We found that the finite-size effects are mainly caused by the interference of vortices and the nonuniformity of the fluid viscosity coefficient.

Interplay of spatial dynamics and local adaptation shapes species lifetime distributions and species–area relationships

The distributions of species lifetimes and species in space are related, since species with good local survival chances have more time to colonize new habitats and species inhabiting large areas have higher chances to survive local disturbances. Yet, both distributions have been discussed in mostly separate communities. Here, we study both patterns simultaneously using a spatially explicit, evolutionary community assembly approach. We present and investigate a metacommunity model, consisting of a grid of patches, where each patch contains a local food web. Species survival depends on predation and competition interactions, which in turn depend on species body masses as the key traits. The system evolves due to the migration of species to neighboring patches, the addition of new species as modifications of existing species, and local extinction events. The structure of each local food web thus emerges in a self-organized manner as the highly non-trivial outcome of the relative time scales of these processes. Our model generates a large variety of complex, multi-trophic networks and therefore serves as a powerful tool to investigate ecosystems on long temporal and large spatial scales. We find that the observed lifetime distributions and species-area relations resemble power laws over appropriately chosen parameter ranges and thus agree qualitatively with empirical findings. Moreover, we observe strong finite-size effects, and a dependence of the relationships on the trophic level of the species. By comparing our results to simple neutral models found in the literature, we identify the features that are responsible for the values of the exponents.

Strategy for solving difficulties in spin-glass simulations.

A spin-glass transition has been investigated for a long time but we have not reached a conclusion yet due to difficulties in the simulation studies. They are slow dynamics, strong finite-size effects, and sample-to-sample dependencies. We found that a size of the spin-glass order reaches a lattice boundary within a very short Monte Carlo step. A competition between the spin-glass order and a boundary condition causes these difficulties. Once the boundary effect was removed, physical quantities exhibited quite normal behaviors. They became self-averaging in a limit of large replica numbers. These findings suggest that the nonequilibrium relaxation method is a good choice for solving the difficulties if a lattice size and a replica number are set sufficiently large. A dynamic scaling analysis on nonequilibrium relaxation functions gave a result that the spin-glass transition and the chiral-glass transition occurs at the same temperature in the Heisenberg model in three dimensions. The estimated critical exponent ν agrees with the experimental result.

Effect of network clustering on mutually cooperative coinfections.

The spread of an infectious disease can be promoted by previous infections with other pathogens. This cooperative effect can give rise to violent outbreaks, reflecting the presence of an abrupt epidemic transition. As for other diffusive dynamics, the topology of the interaction pattern of the host population plays a crucial role. It was conjectured that a discontinuous transition arises when there are relatively few short loops and many long loops in the contact network. Here we focus on the role of local clustering in determining the nature of the transition. We consider two mutually cooperative pathogens diffusing in the same population: An individual already infected with one disease has an increased probability of getting infected by the other. We look at how a disease obeying the susceptible-infected-removed dynamics spreads on contact networks with tunable clustering. Using numerical simulations we show that for large cooperativity the epidemic transition is always abrupt, with the discontinuity decreasing as clustering is increased. For large clustering strong finite-size effects are present and the discontinuous nature of the transition is manifest only in large networks. We also investigate the problem of influential spreaders for cooperative infections, revealing that both cooperativity and clustering strongly enhance the dependence of the spreading influence on the degree of the initial seed.

Unphysical properties of the static quark-antiquark four-point correlator in Landau gauge

We consider the four point connected correlator representing a static quark-antiquark pair separated by a spatial distance $R$, propagating for a Euclidean time $T$. This function is computed by lattice Monte Carlo in SU(2) pure gauge theory at lattice couplings $\ensuremath{\beta}=2.2$ and $\ensuremath{\beta}=2.5$ in both Coulomb and Landau gauges. The Coulomb gauge correlator is well behaved, and is dominated at large $T$ by a state whose energy grows linearly as $\ensuremath{\sigma}R$, with $\ensuremath{\sigma}$ the known asymptotic string tension. The connected correlator in Landau gauge behaves differently. At intermediate $R$ there is clear evidence of a linear potential, but the corresponding string tension extrapolates to zero at large $T$. At large $R$ the connected correlator becomes negative; moreover there are strong finite size effects. These numerical results suggest that unphysical states dominate the large Euclidean time behavior of this Landau gauge correlator.

Role of spin degrees of freedom in Anderson localization of two-dimensional particle gases with random spin-orbit interactions

Anderson localization of two-dimensional noninteracting high-spin particle gases subject to random spin-orbit coupling and random on-site potential is numerically studied on square lattices. Employing the finite-size scaling of localization length, we show that the Anderson localization transition occurs for high-spin fermions and belongs to the same universality class as two-dimensional systems with time-reversal symmetry and spin-orbit interaction characterized by the universal critical exponent of $\ensuremath{\nu}\ensuremath{\simeq}2.73$, while all states of disordered bosons are localized in the thermodynamic limit. These observations are commensurate with the scaling theory. Moreover, a strong finite-size effect is observed for high-spin particles, which can be attributed to the large spin degrees of freedom acting as an extra spin dimension in finite lattices. As a consequence, the system indeed behaves as a three-dimensional system and the Anderson localization transition can even happen for bosons with very large spins when the spin degrees of freedom is comparable to the lattice size.

Transport in perturbed classical integrable systems: The pinned Toda chain

Nonequilibrium and thermal transport properties of the Toda chain, a prototype of classically integrable system, subject to additional (nonintegrable) terms are considered. In particular, we study via equilibrium and nonequilibrium simulations, the Toda lattice with a power-law pinning potential, recently analyzed by Lebowitz and Scaramazza [ArXiv:1801.07153]. We show that, according to general expectations, even the case with quadratic pinning is genuinely non-integrable, as demonstrated by computing the Lyapunov exponents, and displays normal (diffusive) conductivity for very long chains. However, the model has unexpected dynamical features and displays strong finite-size effects and slow decay of correlations to be traced back to the propagation of soliton-like excitations, weakly affected by the harmonic pinning potential. Some novel results on current correlations for the standard integrable Toda model are also reported.

Properties of the superfluid in the disordered Bose-Hubbard model

We investigate the properties of the superfluid phase in the three-dimensional disordered Bose-Hubbard model using Quantum Monte-Carlo simulations. The phase diagram is generated using Gaussian disorder on the on-site potential. Comparisons with box and speckle disorder show qualitative similarities leading to the re-entrant behavior of the superfluid. Quantitative differences that arise are controlled by the specific shape of the disorder. Statistics pertaining to disorder distributions are studied for a range of interaction strengths and system sizes, where strong finite-size effects are observed. Despite this, both the superfluid fraction and compressibility remain self-averaging throughout the superfluid phase. Close to the superfluid-Bose-glass phase boundary, finite-size effects dominate but still suggest that self-averaging holds. Our results are pertinent to experiments with ultracold atomic gases where a systematic disorder averaging procedure is typically not possible.

Effect of risk perception on epidemic spreading in temporal networks.

Many progresses in the understanding of epidemic spreading models have been obtained thanks to numerous modeling efforts and analytical and numerical studies, considering host populations with very different structures and properties, including complex and temporal interaction networks. Moreover, a number of recent studies have started to go beyond the assumption of an absence of coupling between the spread of a disease and the structure of the contacts on which it unfolds. Models including awareness of the spread have been proposed, to mimic possible precautionary measures taken by individuals that decrease their risk of infection, but have mostly considered static networks. Here, we adapt such a framework to the more realistic case of temporal networks of interactions between individuals. We study the resulting model by analytical and numerical means on both simple models of temporal networks and empirical time-resolved contact data. Analytical results show that the epidemic threshold is not affected by the awareness but that the prevalence can be significantly decreased. Numerical studies on synthetic temporal networks highlight, however, the presence of very strong finite-size effects, resulting in a significant shift of the effective epidemic threshold in the presence of risk awareness. For empirical contact networks, the awareness mechanism leads as well to a shift in the effective threshold and to a strong reduction of the epidemic prevalence.

Low-noise phase of a two-dimensional active nematic system.

We consider a collection of self-driven apolar particles on a substrate that organize into an active nematic phase at sufficiently high density or low noise. Using the dynamical renormalization group, we systematically study the two-dimensional fluctuating ordered phase in a coarse-grained hydrodynamic description involving both the nematic director and the conserved density field. In the presence of noise, we show that the system always displays only quasi-long-ranged orientational order beyond a crossover scale. A careful analysis of the nonlinearities permitted by symmetry reveals that activity is dangerously irrelevant over the linearized description, allowing giant number fluctuations to persist although now with strong finite-size effects and a nonuniversal scaling exponent. Nonlinear effects from the active currents lead to power-law correlations in the density field, thereby preventing macroscopic phase separation in the thermodynamic limit.

Thermal Simulations, Open Boundary Conditions and Switches

SU(N) gauge theories on compact spaces have a non-trivial vacuum structure characterized by a countable set of topological sectors and their topological charge. In lattice simulations, every topological sector needs to be explored a number of times which reflects its weight in the path integral. Current lattice simulations are impeded by the so-called freezing of the topological charge problem. As the continuum is approached, energy barriers between topological sectors become well defined and the simulations get trapped in a given sector. A possible way out was introduced by Lüscher and Schaefer using open boundary condition in the time extent. However, this solution cannot be used for thermal simulations, where the time direction is required to be periodic. In this proceedings, we present results obtained using open boundary conditions in space, at non-zero temperature. With these conditions, the topological charge is not quantized and the topological barriers are lifted. A downside of this method are the strong finite-size effects introduced by the boundary conditions. We also present some exploratory results which show how these conditions could be used on an algorithmic level to reshuffle the system and generate periodic configurations with non-zero topological charge.

The quantum structure of anionic hydrogen clusters.

A flexible and polarizable interatomic potential has been developed to model hydrogen clusters interacting with one hydrogen anion, (H2)nH-, in a broad range of sizes n = 1-54 and parametrized against coupled cluster quantum chemical calculations. Using path-integral molecular dynamics simulations at 1 K initiated from the putative classical global minima, the equilibrium structures are found to generally rely on icosahedral shells with the hydrogen molecules pointing toward the anion, producing geometric magic numbers at sizes n = 12, 32, and 44 that are in agreement with recent mass spectrometry measurements. The energetic stability of the clusters is also connected with the extent of vibrational delocalization, measured here by the fluctuations among inherent structures hidden in the vibrational wave function. As the clusters grow, the outer molecules become increasingly free to rotate, and strong finite size effects are also found between magic numbers, associated with more prominent vibrational delocalization. The effective icosahedral structure of the 44-molecule cluster is found to originate from quantum nuclear effects as well, the classical structure showing no particular symmetry.

Numerical simulations of Ising spin glasses with free boundary conditions: The role of droplet excitations and domain walls.

The relative importance of the contributions of droplet excitations and domain walls on the ordering of short-range Edwards-Anderson spin glasses in three and four dimensions is studied. We compare the spin overlap distribution functions of periodic and free boundary conditions using population annealing Monte Carlo. For system sizes up to about 1000 spins, spin glasses show nontrivial spin overlap distributions. Periodic boundary conditions may trap diffusive domain walls which can contribute to small spin overlaps, and the other contribution is the existence of low-energy droplet excitations within the system. We use free boundary conditions to minimize domain-wall effects, and show that low-energy droplet excitations are the major contribution to small overlaps in numerical simulations. Free boundary conditions has stronger finite-size effects, and is likely to have the same thermodynamic limit with periodic boundary conditions.

Cyclic Competition and Percolation in Grouping Predator-Prey Populations

We study, within the framework of game theory, the properties of a spatially distributed population of both predators and preys that may hunt or defend themselves either isolatedly or in group. Specifically, we show that the properties of the spatial Lett-Auger-Gaillard model, when different strategies coexist, can be understood through the geometric behavior of clusters involving four effective strategies competing cyclically,without neutral states. Moreover, the existence of strong finite-size effects, a form of the survival of the weakest effect, is related to a percolation crossover. These results may be generic and of relevance to other bimatrix games.

Phase transitions and critical phenomena in the two-dimensional Ising model with dipole interactions: A short-time dynamics study.

The ferromagnetic Ising model with antiferromagnetic dipole interactions is investigated by means of Monte Carlo simulations, focusing on the characterization of the phase transitions between the tetragonal liquid and stripe of width h phases. The dynamic evolution of the physical observables is analyzed within the short-time regime for 0.5≤δ≤1.3, where δ is the ratio between the short-range exchange and the long-range dipole interaction constants. The obtained results for the interval 0.5≤δ≤1.2 indicate that the phase transition line between the h=1 stripe and tetragonal liquid phases is continuous. This finding contributes to clarifying the controversy about the order of this transition. This controversy arises from the difficulties introduced in the simulations due to the presence of long-range dipole interactions, such as an important increase in the simulation times that limits the system size used, strong finite size effects, as well as to the existence of multiple metastable states at low temperatures. The study of the short-time dynamics of the model allows us to avoid these hindrances. Moreover, due to the fact that the finite-size effects do not significantly affect the power-law behavior exhibited in the observables within the short-time regime, the results could be attributed to those corresponding to the thermodynamic limit. As a consequence of this, a careful characterization of the critical behavior for the whole transition line is performed by giving the complete set of critical exponents.