Infinite System Size Research Articles

Size-dependency and lattice-discreetness effect on fracture toughness in 2D crystals under antiplanar loading

AbstractFracture toughness is the material property characterizing resistance to failure. Predicting its value from the solid structure at the atomistic scale remains elusive, even in the simplest situations of brittle fracture. We report here numerical simulations of crack propagation in two-dimensional fuse networks of different periodic geometries, which are electrical analogs of bidimensional brittle crystals under antiplanar loading. Fracture energy is determined from Griffith’s analysis of energy balance during crack propagation, and fracture toughness is determined from fits of the displacement fields with Williams’ asymptotic solutions. Significant size dependencies are evidenced in small lattices, with fracture energy and fracture toughness both converging algebraically with system size toward well-defined material-constant values in the limit of infinite system size. The convergence speed depends on the loading conditions and is faster when the symmetry of the considered lattice increases. The material constants at infinity obey Irwin’s relation and properly define the material resistance to failure. Their values are approached up to $$\sim 15\%$$ ∼ 15 % using the recent analytical method proposed in Nguyen and Bonamy (Phys Rev Lett 123:205503, 2019). Nevertheless, the deviation remains finite and does not vanish when the system size goes to infinity. We finally show that this deviation is a consequence of the lattice discreetness and decreases when the super-singular terms of Williams’ solutions (absent in a continuum medium but present here due to lattice discreetness) are taken into account.

Boundary-induced singularity in strongly-correlated quantum systems at finite temperature

Exploring the bulk-boundary correspondences and the boundary-induced phenomena in the strongly-correlated quantum systems belongs to the most fundamental topics of condensed matter physics. In this work, we study the bulk-boundary competition in a simulative Hamiltonian, with which the thermodynamic properties of the infinite-size translationally-invariant system can be optimally mimicked. The simulative Hamiltonian is constructed by introducing local interactions on the boundaries, coined as the entanglement-bath Hamiltonian (EBH) that is analogous to the heat bath. The terms within the EBH are variationally determined by a thermal tensor network method, with coefficients varying with the temperature of the infinite-size system. By treating the temperature as an adjustable hyper-parameter of the EBH, we identify a discontinuity point of the coefficients, dubbed as the ‘boundary quench point’ (BQP), whose physical implication is to distinguish the point, below which the thermal fluctuations from the boundaries to the bulk become insignificant. Fruitful phenomena are revealed when considering the simulative Hamiltonian, with the EBH featuring its own hyper-parameter, under the canonical ensembles at different temperatures. Specifically, a discontinuity in bulk entropy at the BQP is observed. The exotic entropic distribution, the relations between the symmetries of Hamiltonian and BQP, and the impacts from the entanglement-bath dimension are also explored. Our results show that such a singularity differs from those in the conventional thermodynamic phase transition points that normally fall into the Landau–Ginzburg paradigm. Our work provides the opportunities on exploring the exotic phenomena induced by the competition between the bulk and boundaries.

Correlation energy of the paramagnetic electron gas at the thermodynamic limit

The variational and diffusion quantum Monte Carlo methods are used to calculate the correlation energy of the paramagnetic three-dimensional homogeneous electron gas at intermediate to high density. Ground-state energies in finite cells are determined using Slater-Jastrow-backflow trial wave functions, and finite-size errors are removed using twist-averaged boundary conditions and extrapolation of the energy per particle to the thermodynamic limit of infinite system size. Our correlation energies in the thermodynamic limit are more accurate than previous results. The present diffusion quantum Monte Carlo energies together with our recently reported [Phys. Rev. B 105, 245135 (2022)] results at low density, are used to parametrize the correlation energy of the electron gas using a functional form that satisfies the exact asymptotic behavior at high density.

Proof of Single-Replica Equivalence in Short-Range Spin Glasses.

We consider short-range Ising spin glasses in equilibrium at infinite system size, and prove that, for fixed bond realization and a given Gibbs state drawn from a suitable metastate, each translation and locally invariant function (for example, self-overlaps) of a single pure state in the decomposition of the Gibbs state takes the same value for all the pure states in that Gibbs state. We describe several significant applications to spin glasses.

The size of a stratifying system can be arbitrarily large

In this short note we construct two families of examples of large stratifying systems in module categories of algebras. The first examples consist on stratifying systems of infinite size in the module category of an algebra A. In the second family of examples we show that the size of a finite stratifying system in the module category of a finite dimensional algebra A can be arbitrarily large in comparison to the number of isomorphism classes of simple A-modules. We note that both families of examples are built using well-established results in higher homological algebra.

Explicit and Hybrid Solvent Models for Estimates of Parameters Relevant to the Reduction Potential of Ethylene Carbonate.

Using ethylene carbonate as a sample solvent, we investigated two molecular parameters used to estimate the reduction potential of the solvent: electron affinity, and the energy of the lowest unoccupied molecular orbital (LUMO). The results showed that the values of these parameters are inconsistent for a single ethylene carbonate molecule in vacuum calculations and in the continuous effective solvent. We performed a series of calculations employing explicit or hybrid (explicit/continuous) solvent models for aggregates of solvent molecules or solvated salt ions. In the hybrid solvent model, values of the two estimates extrapolated to an infinite system size converged to one common value, whereas the difference of 1 eV was calculated in the purely explicit solvent. The values of the gap between the highest occupied molecular orbital (HOMO) and the LUMO obtained in the hybrid model were significantly larger than those resulting from the explicit solvent calculations. We related these differences to the differences in frontier orbitals and changes of electron density obtained in the two solvent models. In the hybrid solvent model, the location of the additional electron in the reduced system usually corresponds to the LUMO orbital of the oxidized system. The presence of salt ions in the solvent affects the extrapolated values of the electron affinity and LUMO energy.

Precise ground state of multiorbital Mott systems via the variational discrete action theory

Determining the ground state of multi-orbital Hubbard models is critical for understanding strongly correlated electron materials, yet existing methods struggle to simultaneously reach zero temperature and infinite system size. The \textit{de facto} standard is to approximate a finite dimension multi-orbital Hubbard model with a $d=\infty$ version, which can then be formally solved via the dynamical mean-field theory (DMFT), though the DMFT solution is limited by the state of unbiased impurity solvers for zero temperature and multiple orbitals. The recently developed variational discrete action theory (VDAT) offers a new approach to solve the $d=\infty$ Hubbard model, with a variational ansatz that is controlled by an integer $\mathcal{N}$, and monotonically approaches the exact solution at an increasing computational cost. Here we propose a decoupled minimization algorithm to implement VDAT for the multi-orbital Hubbard model in $d=\infty$ and study $\mathcal{N}=2-4$ . At $\mathcal{N}=2$, VDAT rigorously recovers the multi-orbital Gutzwiller approximation, reproducing known results. At $\mathcal{N}=3$, VDAT precisely captures the competition between the Hubbard $U$, Hund $J$, and crystal field $\Delta$ in the two orbital Hubbard model over all parameter space, with a negligible computational cost. For sufficiently large $U/t$ and $J/U$, we show that $\Delta$ drives a first-order transition within the Mott insulating regime. In the large orbital polarization limit with finite $J/U$, we find that interactions have a nontrivial effect even for small $U/t$. VDAT will have far ranging implications for understanding multi-orbital model Hamiltonians and strongly correlated electron materials.

Configurational entropy of colloidal particles in a confined space.

We calculate the configurational entropy of colloidal particles in a confined geometry interacting as hard disks using Monte Carlo integration. In particular, we consider systems with three kinds of boundary conditions: hard, periodic, and spherical. For small to moderate packing fraction ϕ values, we find the entropies per particle for systems with the periodic and the spherical boundary conditions tend to reach the same value with the increase of the particle number N, while that for the system with the hard boundary conditions still has obvious differences compared to them within the studied N range. Surprisingly, despite the small system sizes, the estimated entropies per particle at infinite system size from extrapolations in the periodic and spherical systems are in reasonable agreement with that calculated using thermodynamic integration. Besides, as N increases we find the pair correlation function begins to exhibit similar features as that of a thermally equilibrated hard-disk fluid at the same packing fraction. Our findings may contribute to a better understanding of how the configurational entropy changes with the system size and the influence of boundary conditions, and provide insights relevant to engineering particles in confined spaces.

Low-density phase diagram of the three-dimensional electron gas

Variational and diffusion quantum Monte Carlo methods are employed to investigate the zero-temperature phase diagram of the three-dimensional homogeneous electron gas at very low density. Fermi fluid and body-centered cubic Wigner crystal ground state energies are determined using Slater-Jastrow-backflow and Slater-Jastrow many-body wave functions at different densities and spin polarizations in finite simulation cells. Finite-size errors are removed using twist-averaged boundary conditions and extrapolation of the energy per particle to the thermodynamic limit of infinite system size. Unlike previous studies, our results show that the electron gas undergoes a first-order quantum phase transition directly from a paramagnetic fluid to a body-centered cubic crystal at density parameter $r_\text{s} = 86.6(7)$, with no region of stability for an itinerant ferromagnetic fluid. However there is a possible magnetic phase transition from an antiferromagnetic crystal to a ferromagnetic crystal at $r_\text{s}=93(3)$.

Fermionic Many-Body Localization for Random and Quasiperiodic Systems in the Presence of Short- and Long-Range Interactions.

We study many-body localization (MBL) for interacting one-dimensional lattice fermions in random (Anderson) and quasiperiodic (Aubry-Andre) models, focusing on the role of interaction range. We obtain the MBL quantum phase diagrams by calculating the experimentally relevant inverse participation ratio (IPR) at half-filling using exact diagonalization methods and extrapolating to the infinite system size. For short-range interactions, our results produce in the phase diagram a qualitative symmetry between weak and strong interaction limits. For long-range interactions, no such symmetry exists as the strongly interacting system is always many-body localized, independent of the effective disorder strength, and the system is analogous to a pinned Wigner crystal. We obtain various scaling exponents for the IPR, suggesting conditions for different MBL regimes arising from interaction effects.

Chaos Induced by Heteroclinic Cycles Connecting Repellers for First-Order Partial Difference Equations

This paper studies chaos and chaotification for a class of first-order partial difference equations with a finite or infinite system size by using the theory of heteroclinic cycles connecting repellers. Three criteria of chaos induced by regular and nondegenerate heteroclinic cycles connecting repellers or regular heteroclinic cycles connecting repellers are established, respectively. Especially, one chaotification theorem for general discrete systems in the finite-dimensional space [Formula: see text] or the infinite-dimensional space [Formula: see text] is established, which is also based on heteroclinic cycles connecting repellers. Then, by using this result, two chaotification schemes for first-order partial difference equations are established. For illustrating the existence of chaos and the validity of chaotification schemes, three examples are provided with computer simulations.

Universality class of epidemic percolation transitions driven by random walks.

Inspired by the recent viral epidemic outbreak and its consequent worldwide pandemic, we devise a model to capture the dynamics and the universality of the spread of such infectious diseases. The transition from a precritical to the postcritical phase is modeled by a percolation problem driven by random walks on a two-dimensional lattice with an extra average number ρ of nonlocal links per site. Using finite-size scaling analysis, we find that the effective exponents of the percolation transitions as well as the corresponding time thresholds, extrapolated to the infinite system size, are ρ dependent. We argue that the ρ dependence of our estimated exponents represents a crossover-type behavior caused by the finite-size effects between the two limiting regimes of the system. We also find that the universal scaling functions governing the critical behavior in every single realization of the model can be well described by the theory of extreme values for the maximum jumps in the order parameter and by the central limit theorem for the transition threshold.

Sine-square deformation applied to classical Ising models

Sine-square deformation (SSD) is a treatment proposed in quantum systems, which spatially modifies a Hamiltonian, gradually decreasing the local energy scale from the center of the system toward the edges by a sine-squared envelope function. It is known to serve as a good boundary condition as well as to provide physical quantities reproducing those of the infinite-size systems. We apply the SSD to one- and two-dimensional classical Ising models. Based on the analytical calculations and Monte Carlo simulations, we find that the classical SSD system is regarded as an extended canonical ensemble of a local subsystem, each characterized by its own effective temperature. This effective temperature is defined by normalizing the system temperature by the deformed local energy scale. A single calculation for a given system temperature provides a set of physical quantities of various temperatures that quantitatively reproduces well those of the uniform system.

Comment on “Kosterlitz-Thouless-type caging-uncaging transition in a quasi-one-dimensional hard disk system”

Huerta et al. [Phys. Rev. Research 2, 033351 (2020)] report a power-law decay of positional order in numerical simulations of hard disks confined within hard parallel walls, which they interpret as a Kosterlitz-Thouless (KT)-type caging-uncaging transition. The proposed existence of such a transition in a quasi-one-dimensional system, however, contradicts long-held physical expectations. To clarify if the proposed ordering persists in the thermodynamic limit, we introduce an exact transfer matrix approach to expeditiously generate configurations of very large subsystems that are typical of equilibrium thermodynamic (infinite-size) systems. The power-law decay of positional order is found to extend only over finite distances. We conclude that the numerical simulation results reported are associated with a crossover unrelated to KT-type physics, and not with a proper thermodynamic phase transition.

Generating function for tensor network diagrammatic summation

The understanding of complex quantum many-body systems has been vastly boosted by tensor network (TN) methods. Among others, excitation spectrum and long-range interacting systems can be studied using TNs, where one however confronts the intricate summation over an extensive number of tensor diagrams. Here, we introduce a set of generating functions, which encode the diagrammatic summations as leading-order series expansion coefficients. Combined with automatic differentiation, the generating function allows us to solve the problem of TN diagrammatic summation. We illustrate this scheme by computing variational excited states and the dynamical structure factor of a quantum spin chain, and further investigating entanglement properties of excited states. Extensions to infinite-size systems and higher dimension are outlined.

Insulating regime of an underdamped current-biased Josephson junction supporting Z3 and Z4 parafermions

We study analytically a current-biased topological Josephson junction supporting $\mathbb{Z}_n$ parafermions. First, we show that in an infinite-size system a pair of parafermions on the junction can be in $n$ different states; the $2\pi{n}$ periodicity of the phase potential of the junction results in a significant suppression of the maximal current $I_m$ for an insulating regime of the underdamped junction. Second, we study the behaviour of a realistic finite-size system with avoided level crossings characterized by splitting $\delta$. We consider two limiting cases: when the phase evolution may be considered adiabatic, which results in decreased periodicity of the effective potential, and the opposite case, when Landau-Zener transitions restore the $2\pi{n}$ periodicity of the phase potential. The resulting current $I_m$ is exponentially different in the opposite limits, which allows us to propose a new detection method to establish the appearance of parafermions in the system experimentally, based on measuring $I_m$ at different values of the splitting $\delta$.

Evading Anderson localization in a one-dimensional conductor with correlated disorder

We show that a one dimensional disordered conductor with correlated disorder has an extended state and a Landauer resistance that is non-zero in the limit of infinite system size in contrast to the predictions of the scaling theory of Anderson localization. The delocalization transition is not related to any underlying symmetry of the model such as particle-hole symmetry. For a wire of finite length the effect manifests as a sharp transmission resonance that narrows as the length of the wire is increased. Experimental realizations and applications are discussed including the possibility of constructing a narrow band light filter.

Fate of articulation points and bredges in percolation.

We investigate the statistics of articulation points and bredges (bridge edges) in complex networks in which bonds are randomly removed in a percolation process. Because of the heterogeneous structure of a complex network, the probability of a node to be an articulation point or the probability of an edge to be a bredge will not be homogeneous across the network. We therefore analyze full distributions of articulation point probabilities as well as bredge probabilities, using a message-passing or cavity approach to the problem. Our methods allow us to obtain these distributions both for large single instances of networks and for ensembles of networks in the configuration model class in the thermodynamic limit, through a single unified approach. We also evaluate deconvolutions of these distributions according to degrees of the node or the degrees of both adjacent nodes in the case of bredges. We obtain closed form expressions for the large mean degree limit of Erdős-Rényi networks. Moreover, we reveal and are able to rationalize a significant amount of structure in the evolution of articulation point and bredge probabilities in response to random bond removal. We find that full distributions of articulation point and bredge probabilities in real networks and in their randomized counterparts may exhibit significant differences even where average articulation point and bredge probabilities do not. We argue that our results could be exploited in a variety of applications, including approaches to network dismantling or to vaccination and islanding strategies to prevent the spread of epidemics or of blackouts in process networks.

Binary-state dynamics on complex networks: Stochastic pair approximation and beyond

Theoretical approaches to binary-state models on complex networks are generally restricted to infinite size systems, where a set of non-linear deterministic equations is assumed to characterize its dynamics and stationary properties. We develop in this work the stochastic formalism of the different compartmental approaches, these are: approximate master equation (AME), pair approximation (PA) and heterogeneous mean field (HMF), in descending order of accuracy. Using different system-size expansions of a general master equation, we are able to obtain approximate solutions of the fluctuations and finite-size corrections of the global state. On the one hand, far from criticality, the deviations from the deterministic solution are well captured by a Gaussian distribution whose properties we derive, including its correlation matrix and corrections to the average values. On the other hand, close to a critical point there are non-Gaussian statistical features that can be described by the finite-size scaling functions of the models. We show how to obtain the scaling functions departing only from the theory of the different approximations. We apply the techniques for a wide variety of binary-state models in different contexts, such as epidemic, opinion and ferromagnetic models.

Observation of two-dimensional Anderson localisation of ultracold atoms

Anderson localisation —the inhibition of wave propagation in disordered media— is a surprising interference phenomenon which is particularly intriguing in two-dimensional (2D) systems. While an ideal, non-interacting 2D system of infinite size is always localised, the localisation length-scale may be too large to be unambiguously observed in an experiment. In this sense, 2D is a marginal dimension between one-dimension, where all states are strongly localised, and three-dimensions, where a well-defined phase transition between localisation and delocalisation exists as the energy is increased. Here, we report the results of an experiment measuring the 2D transport of ultracold atoms between two reservoirs, which are connected by a channel containing pointlike disorder. The design overcomes many of the technical challenges that have hampered observation of localisation in previous works. We experimentally observe exponential localisation in a 2D ultracold atom system.