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We introduce a protocol that gives access to out-of-time-ordered correlation functions in many-body quantum systems. Unlike other such protocols, our proposal, which can be applied to arbitrary initial states, neither requires ancilla degrees of freedom to the quantum system of interest, nor has the need for randomized measurements. Nontrivial experimental capabilities required to implement the protocol are single-site measurements, single-site rotations, and backwards time evolution. To exemplify the implementation of the protocol, we put forward a strategy for Hamiltonian sign inversion $H\to-H$ in arrays of Rydberg-dressed atoms. In this way, a complete and practical toolbox is obtained for the measurement of out-of-time-ordered correlations in equilibrium and nonequilibrium situations., Comment: 8 pages, 4 figures

We construct and solve a "minimal model" with which nonequilibrium phenomena in many-body open quantum systems can be studied analytically under time-dependent parameter changes in the system and/or the bath. Coupling a suitable configuration of baths to a Kitaev chain, we self-consistently derive a Lindblad master equation which, at least in the absence of explicit time dependencies, leads to thermalization. Using the method of Third Quantization we derive time-evolution equations for the correlation matrix, which we relate to the occupation of the system's quasiparticle modes. These results permit analytic and efficient numeric descriptions of the nonequilibrium dynamics of open Kitaev chains under a wide range of driving protocols, which in turn facilitate the investigation of the interplay between bath-induced dissipation and the generation of coherent excitations by nonadiabatic driving. We advertise this minimal model of maximum simplicity for the study of finite-temperature generalizations of Kibble-Zurek ramps, Floquet physics, and many other nonequilibrium protocols of quantum many-body systems driven by time-varying parameters and/or temperatures., Comment: 12 pages, 4 figures; companion paper to "Universal cooling dynamics towards a quantum critical point" by the same authors and submitted on the same day

We investigate the loss of adiabaticity when cooling a many-body quantum system from an initial thermal state toward a quantum critical point. The excitation density, which quantifies the degree of adiabaticity of the dynamics, is found to obey scaling laws in the cooling velocity as well as in the initial and final temperatures of the cooling protocol. The scaling laws are universal, governed by the critical exponents of the quantum phase transition. The validity of these statements is shown analytically for a Kitaev quantum wire coupled to Markovian baths and argued to be valid under rather general conditions. Our results establish that quantum critical properties can be probed dynamically at finite temperature, without even varying the control parameter of the quantum phase transition., Comment: 6+5 pages, 2+3 figures; companion paper to arXiv:2204.07594

We introduce structured random matrix ensembles, constructed to model many-body quantum systems with local interactions. These ensembles are employed to study equilibration of isolated many-body quantum systems, showing that rather complex matrix structures, well beyond Wigner's full or banded random matrices, are required to faithfully model equilibration times. Viewing the random matrices as connectivities of graphs, we analyse the resulting network of classical oscillators in Hilbert space with tools from network theory. One of these tools, called the maximum flow value, is found to be an excellent proxy for equilibration times. Since maximum flow values are less expensive to compute, they give access to approximate equilibration times for system sizes beyond those accessible by exact diagonalisation., Comment: 17 pages, 14 figures

We state and prove four types of Lieb-Robinson bounds valid for many-body open quantum systems with power law decaying interactions undergoing out of equilibrium dynamics. We also provide an introductory and self-contained discussion of the setting and tools necessary to prove these results. The results found here apply to physical systems in which both long-ranged interactions and dissipation are present, as commonly encountered in certain quantum simulators, such as Rydberg systems or Coulomb crystals formed by ions.

We derive a Lindblad master equation that approximates the dynamics of a Lipkin-Meshkov-Glick (LMG) model weakly coupled to a bosonic bath. By studying the time evolution of operators under the adjoint master equation we prove that, for large system sizes, these operators attain their thermal equilibrium expectation values in the long-time limit, and we calculate the rate at which these values are approached. Integrability of the LMG model prevents thermalization in the absence of a bath, and our work provides an explicit proof that the bath indeed restores thermalization. Imposing thermalization on this otherwise non-thermalizing model outlines an avenue towards probing the unconventional thermodynamic properties predicted to occur in ultracold-atom-based realizations of the LMG model., Comment: 10 pages, 3 figures

For a transverse-field Ising chain with weak long-range interactions we develop a perturbative scheme, based on quantum kinetic equations, around the integrable nearest-neighbour model. We introduce, discuss, and benchmark several truncations of the time evolution equations up to eighth order in the Jordan-Wigner fermionic operators. The resulting set of differential equations can be solved for lattices with $O(10^2)$ sites and facilitates the computation of spin expectation values and correlation functions to high accuracy, at least for moderate timescales. We use this scheme to study the relaxation dynamics of the model, involving prethermalisation and thermalisation. The techniques developed here can be generalised to other spin models with weak integrability-breaking terms., Comment: 31 pages, 6 figures

We study equilibration of an isolated quantum system by mapping it onto a network of classical oscillators in Hilbert space. By choosing a suitable basis for this mapping, the degree of locality of the quantum system reflects in the sparseness of the network. We derive a Lieb-Robinson bound on the speed of propagation across the classical network, which allows us to estimate the timescale at which the quantum system equilibrates. The bound contains a parameter that quantifies the degree of locality of the Hamiltonian and the observable. Locality was disregarded in earlier studies of equilibration times, and is believed to be a key ingredient for making contact with the majority of physically realistic models. The more local the Hamiltonian and observables, the longer the equilibration timescale predicted by the bound., Comment: 5+4 pages, 3+3 figures

The semi-classical discrete truncated Wigner approximation (dTWA) has recently been proposed as a simulation method for spin-$1/2$ systems. While it appears to provide a powerful approach which shows promising results in higher dimensions and for systems with long-range interactions, its performance is still not well understood in general. Here we perform a systematic benchmark on the one-dimensional transverse-field Ising model and point to limitations of the approximation arising after sudden quenches into the quantum critical regime. Our procedure allows to identify the limitations of the semi-classical simulations and with that to determine the regimes and questions where quantum simulators can provide information which is inaccessible to semi-classics., Comment: 9 pages, 10 figures

Motivated by recent experiments with two-component Bose-Einstein condensates, we study fully-connected spin models subject to an additional constraint. The constraint is responsible for the Hilbert space dimension to scale only linearly with the system size. We discuss the unconventional statistical physical and thermodynamic properties of such a system, in particular the absence of concentration of the underlying probability distributions. As a consequence, expectation values are less suitable to characterize such systems, and full distribution functions are required instead. Sharp signatures of phase transitions do not occur in such a setting, but transitions from singly peaked to doubly peaked distribution functions of an "order parameter" may be present., Comment: 15 pages, 6 figures

By analyzing spin-spin correlation functions at relatively short distances, we show that equilibrium near-critical properties can be extracted at short times after quenches into the vicinity of a quantum critical point. The time scales after which equilibrium properties can be extracted are sufficiently short so that the proposed scheme should be viable for quantum simulators of spin models based on ultracold atoms or trapped ions. Our results, analytic as well as numeric, are for one-dimensional spin models, either integrable or nonintegrable, but we expect our conclusions to be valid in higher dimensions as well., Comment: 11 pages, 8 figures. Published version

Long-range interacting many-body systems exhibit a number of peculiar and intriguing properties. One of those is the scaling of relaxation times with the number $N$ of particles in a system. In this paper I give a survey of results on long-range quantum spin models that illustrate this scaling behaviour, and provide indications for its common occurrence by making use of Lieb-Robinson bounds. I argue that these findings may help in understanding the extraordinarily short equilibration timescales predicted by typicality techniques., Comment: 11 pages, 4 figures. Invited contribution to the STATPHYS26 Special Issue in JSTAT

A numerical method, suitable for the simulation of the time evolution of quantum spin models of arbitrary lattice dimension, is presented. The method combines sampling of the Wigner function with evolution equations obtained from the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy. Going to higher orders of the BBGKY hierarchy allows for a systematic refinement of the method. Quantum correlations are treated through both, the Wigner function sampling and the BBGKY evolution, bringing about highly accurate estimates of correlation functions. The method is particularly suitable for long-range interacting systems, and we demonstrate its power by comparing with exact results as well as other numerical methods. As an application we compute spin squeezing in a two-dimensional lattice with power-law interactions and a transverse field, which should be accessible in future ion trap experiments., Comment: 9 pages, 10 figures; v2: typos corrected, not all of them minor

The application of numerical techniques to the study of energy landscapes of large systems relies on sufficient sampling of the stationary points. Since the number of stationary points is believed to grow exponentially with system size, we can only sample a small fraction. We investigate the interplay between this restricted sample size and the physical features of the potential energy landscape for the two-dimensional $XY$ model in the absence of disorder with up to $N=100$ spins. Using an eigenvector-following technique, we numerically compute stationary points with a given Hessian index $I$ for all possible values of $I$. We investigate the number of stationary points, their energy and index distributions, and other related quantities, with particular focus on the scaling with $N$. The results are used to test a number of conjectures and approximate analytic results for the general properties of energy landscapes., Comment: 8 pages, 10 figures. Published in Journal of Chemical Physics

Lieb-Robinson-type bounds are reported for a large class of classical Hamiltonian lattice models. By a suitable rescaling of energy or time, such bounds can be constructed for interactions of arbitrarily long range. The bound quantifies the dependence of the system's dynamics on a perturbation of the initial state. The effect of the perturbation is found to be effectively restricted to the interior of a causal region of logarithmic shape, with only small, algebraically decaying effects in the exterior. A refined bound, sharper than conventional Lieb-Robinson bounds, is required to correctly capture the shape of the causal region, as confirmed by numerical results for classical long-range $XY$ chains. We discuss the relevance of our findings for the relaxation to equilibrium of long-range interacting lattice models., Comment: 4+6 pages, 3+2 figures

We report analytic results for the correlation functions of long-range quantum Ising models in arbitrary dimension. In particular, we focus on the long-time evolution and the relevant timescales on which correlations relax to their equilibrium values. By deriving upper bounds on the correlation functions in the large-system limit, we prove that a wide separation of timescales, accompanied by a pronounced prethermalisation plateau, occurs for sufficiently long-ranged interactions., Comment: 6 pages, 4 figures

The anisotropic quantum Heisenberg model with Curie-Weiss-type interactions is studied analytically in several variants of the microcanonical ensemble. (Non)equivalence of microcanonical and canonical ensembles is investigated by studying the concavity properties of entropies. The microcanonical entropy s(e,m) is obtained as a function of the energy e and the magnetization vector m in the thermodynamic limit. Since, for this model, e is uniquely determined by m, the same information can be encoded either in s(m) or s(e,m1,m2). Although these two entropies correspond to the same physical setting of fixed e and m, their concavity properties differ. The entropy s_h(u), describing the model at fixed total energy u and in a homogeneous external magnetic field h of arbitrary direction, is obtained by reduction from the nonconcave entropy s(e,m1,m2). In doing so, concavity, and therefore equivalence of ensembles, is restored. s_h(u) has nonanalyticities on surfaces of co-dimension 1 in the (u,h)-space. Projecting these surfaces into lower-dimensional phase diagrams, we observe that the resulting phase transition lines are situated in the positive-temperature region for some parameter values, and in the negative-temperature region for others. In the canonical setting of a system coupled to a heat bath of positive temperatures, the nonanalyticities in the microcanonical negative-temperature region cannot be observed, and this leads to a situation of effective nonequivalence even when formal equivalence holds., Comment: 20 pages, 3 figures; v2 as published

Dynamical properties of lattice systems with long-range pair interactions, decaying like 1/r^{\alpha} with the distance r, are investigated, in particular the time scales governing the relaxation to equilibrium. Upon varying the interaction range \alpha, we find evidence for the existence of a threshold at \alpha=d/2, dependent on the spatial dimension d, at which the relaxation behavior changes qualitatively and the corresponding scaling exponents switch to a different regime. Based on analytical as well as numerical observations in systems of vastly differing nature, ranging from quantum to classical, from ferromagnetic to antiferromagnetic, and including a variety of lattice structures, we conjecture this threshold and some of its characteristic properties to be universal., Comment: 8 pages, 8 figures

We study the 3-spin spherical model with mean-field interactions and Gaussian random couplings. For moderate system sizes of up to 20 spins, we obtain all stationary points of the energy landscape by means of the numerical polynomial homotopy continuation method. On the basis of these stationary points, we analyze the complexity and other quantities related to the glass transition of the model and compare these finite-system quantities to their exact counterparts in the thermodynamic limit., Comment: 10 pages, 12 figures

We investigate the energy landscape of two- and three-dimensional XY models with nearest-neighbor interactions by analytically constructing several classes of stationary points of the Hamiltonian. These classes are analyzed, in particular with respect to possible signatures of the thermodynamic phase transitions of the models. We find that, even after explicitly breaking the global O(2) symmetry of the XY spins, an exponentially large class of stationary points are singular and occur in continuous one-parameter families. This property may complicate the use of theoretical tools developed for the investigation of phase transitions based on stationary points of the energy landscape, and we discuss strategies to avoid these difficulties., Comment: 13 pages, 6 figures

We study the time evolution of correlation functions in long-range interacting quantum Ising models. For a large class of initial conditions, exact analytic results are obtained in arbitrary lattice dimension, both for ferromagnetic and antiferromagnetic coupling, and hence also in the presence of geometric frustration. In contrast to the nearest-neighbour case, we find that correlations decay like stretched or compressed exponentials in time. Provided the long-range character of the interactions is sufficiently strong, pronounced prethermalization plateaus are observed and relaxation timescales are widely separated. Specializing to a triangular lattice in two spatial dimensions, we propose to utilize these results for benchmarking of a recently developed ion-trap based quantum simulator., Comment: 19 pages, 6 figures; v2: one section removed, appendices added; v3: upper bound corrected + minor corrections; v4: as published

The stationary points of the potential energy function of the \phi^4 model on a two-dimensional square lattice with nearest-neighbor interactions are studied by means of two numerical methods: a numerical homotopy continuation method and a globally-convergent Newton-Raphson method. We analyze the properties of the stationary points, in particular with respect to a number of quantities that have been conjectured to display signatures of the thermodynamic phase transition of the model. Although no such signatures are found for the nearest-neighbor \phi^4 model, our study illustrates the strengths and weaknesses of the numerical methods employed., Comment: 11 pages, 6 figures

We investigate the equilibration of an isolated macroscopic quantum system in the sense that deviations from a steady state become unmeasurably small for the overwhelming majority of times within any sufficiently large time interval. The main requirements are that the initial state, possibly far from equilibrium, exhibits a macroscopic population of at most one energy level and that degeneracies of energy eigenvalues and of energy gaps (differences of energy eigenvalues) are not of exceedingly large multiplicities. Our approach closely follows and extends recent works by Short and Farrelly [2012 New J. Phys. 14 013063], in particular going beyond the realm of finite-dimensional systems and large effective dimensions., Comment: 19 pages

The time evolution of $\ell$-spin reduced density operators is studied for a class of Heisenberg-type quantum spin models with long-range interactions. In the framework of the quantum Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy, we introduce an unconventional representation, different from the usual cluster expansion, which casts the hierarchy into the form of a second-order recursion. This structure suggests a scaling of the expansion coefficients and the corresponding time scales in powers of $N^{1/2}$ with the system size $N$, implying a separation of time scales in the large system limit. For special parameter values and initial conditions, we can show analytically that closing the BBGKY hierarchy by neglecting $\ell$-spin correlations does never lead to equilibration, but gives rise to quasi-periodic time evolution with at most $\ell/2$ independent frequencies. Moreover, for the same special parameter values and in the large-$N$ limit, we solve the complete recursion relation (the full BBGKY hierarchy), observing a superexponential decay to equilibrium in rescaled time $\tau=tN^{-1/2}$., Comment: 3 figures

The long-time asymptotic behavior is studied for a long-range variant of the Emch-Radin model of interacting spins. We derive upper and lower bounds on the expectation values of a class of observables. We prove analytically that the time scale at which the system relaxes to equilibrium diverges with the system size N, displaying quasistationary nonequilibrium behavior. This finding implies that, for large enough N, equilibration will not be observed in an experiment of finite duration., Comment: 12 pages, 2 figures. Compared to the published version, a 1/2 has been corrected in Eq. (9) and subsequent equations; the modifications are insubstantial and leave the main results of the article unaltered. arXiv admin note: substantial text overlap with arXiv:1103.0836

The stationary points of the potential energy function V are studied for the \phi^4 model on a two-dimensional square lattice with nearest-neighbor interactions. On the basis of analytical and numerical results, we explore the relation of stationary points to the occurrence of thermodynamic phase transitions. We find that the phase transition potential energy of the \phi^4 model does in general not coincide with the potential energy of any of the stationary points of V. This disproves earlier, allegedly rigorous, claims in the literature on necessary conditions for the existence of phase transitions. Moreover, we find evidence that the indices of stationary points scale extensively with the system size, and therefore the index density can be used to characterize features of the energy landscape in the infinite-system limit. We conclude that the finite-system stationary points provide one possible mechanism of how a phase transition can arise, but not the only one., Comment: 5 pages, 3 figures

The approach to equilibrium is studied for long-range quantum Ising models where the interaction strength decays like r^{-\alpha} at large distances r with an exponent $\alpha$ not exceeding the lattice dimension. For a large class of observables and initial states, the time evolution of expectation values can be calculated. We prove analytically that, at a given instant of time t and for sufficiently large system size N, the expectation value of some observable (t) will practically be unchanged from its initial value (0). This finding implies that, for large enough N, equilibration effectively occurs on a time scale beyond the experimentally accessible one and will not be observed in practice., Comment: 4+ pages, 1 figure

The stationary points of the Hamiltonian H of the classical XY chain with power-law pair interactions (i.e., decaying like r^{-{\alpha}} with the distance) are analyzed. For a class of "spinwave-type" stationary points, the asymptotic behavior of the Hessian determinant of H is computed analytically in the limit of large system size. The computation is based on the Toeplitz property of the Hessian and makes use of a Szeg\"o-type theorem. The results serve to illustrate a recently discovered relation between phase transitions and the properties of stationary points of classical many-body Hamiltonian functions. In agreement with this relation, the exact phase transition energy of the model can be read off from the behavior of the Hessian determinant for exponents {\alpha} between zero and one. For {\alpha} between one and two, the phase transition is not manifest in the behavior of the determinant, and it might be necessary to consider larger classes of stationary points., Comment: 9 pages, 6 figures

We study the stationary points of what is known as the lattice Landau gauge fixing functional in one-dimensional compact U(1) lattice gauge theory, or as the Hamiltonian of the one-dimensional random phase XY model in statistical physics. An analytic solution of all stationary points is derived for lattices with an odd number of lattice sites and periodic boundary conditions. In the context of lattice gauge theory, these stationary points and their indices are used to compute the gauge fixing partition function, making reference in particular to the Neuberger problem. Interpreted as stationary points of the one-dimensional XY Hamiltonian, the solutions and their Hessian determinants allow us to evaluate a criterion which makes predictions on the existence of phase transitions and the corresponding critical energies in the thermodynamic limit., Comment: 17 pages, 2 figures

Nonanalyticities of thermodynamic functions are studied by adopting an approach based on stationary points of the potential energy. For finite systems, each stationary point is found to cause a nonanalyticity in the microcanonical entropy, and the functional form of this nonanalytic term is derived explicitly. With increasing system size, the order of the nonanalytic term grows, leading to an increasing differentiability of the entropy. It is found that only "asymptotically flat" stationary points may cause a nonanalyticity that survives in the thermodynamic limit, and this property is used to derive an analytic criterion establishing the existence or absence of phase transitions. We sketch how this result can be employed to analytically compute transition energies of classical spin models., Comment: 5 pages, 2 figures. Contribution to the proceedings of the 11th Granada Seminar on Computational Physics

The microcanonical entropy s(e,m) as a function of the energy e and the magnetization m is computed analytically for the anisotropic quantum Heisenberg model with Curie-Weiss-type interactions. The result shows a number of interesting properties which are peculiar to long-range interacting systems, including nonequivalence of ensembles and partial equivalence. Furthermore, from the shape of the entropy it follows that the Curie-Weiss Heisenberg model is indistinguishable from the Curie-Weiss Ising model in canonical thermodynamics, although their microcanonical thermodynamics in general differs. The possibility of experimentally realizing quantum spin models with long-range interactions in a microcanonical setting by means of cold dipolar gases in optical lattices is discussed., Comment: 23 pages, 3 figures

Motivated by the anisotropic long-range nature of the interactions between cold dipolar atoms or molecules in an optical lattice, we study the anisotropic quantum Heisenberg model with Curie-Weiss-type long-range interactions. Absence of a heat bath in optical lattice experiments suggests a study of this model within the microcanonical ensemble. The microcanonical entropy is calculated analytically, and nonequivalence of microcanonical and canonical ensembles is found for a range of anisotropy parameters. From the shape of the entropy it follows that the Curie-Weiss Heisenberg model is indistinguishable from the Curie-Weiss Ising model in canonical thermodynamics, although their microcanonical thermodynamics differs. Qualitatively, the observed features of nonequivalent ensembles are expected to be relevant for long-range quantum spin systems realized in optical lattice experiments., Comment: 5 pages, 1 figure

For the spherical model with nearest-neighbour interactions, the microcanonical entropy s(e,m) is computed analytically in the thermodynamic limit for all accessible values of the energy e and the magnetization m per spin. The entropy function is found to be concave (albeit not strictly concave), implying that the microcanonical and the canonical ensembles are equivalent, despite the long-range nature of the spherical constraint the spins have to obey. Two transition lines are identified in the (e,m)-plane, separating a paramagnetic phase from a ferromagnetic and an antiferromagnetic one. The resulting microcanonical phase diagram is compared to the more familiar canonical one., Comment: 14 pages, 6 figures

The fidelity metric has recently been proposed as a useful and elegant approach to identify and characterize both quantum and classical phase transitions. We study this metric on the manifold of thermal states for the Lipkin-Meshkov-Glick (LMG) model. For the isotropic LMG model, we find that the metric reduces to a Fisher-Rao metric, reflecting an underlying classical probability distribution. Furthermore, this metric can be expressed in terms of derivatives of the free energy, indicating a relation to Ruppeiner geometry. This allows us to obtain exact expressions for the (suitably rescaled) metric in the thermodynamic limit. The phase transition of the isotropic LMG model is signalled by a degeneracy of this (improper) metric in the paramagnetic phase. Due to the integrability of the isotropic LMG model, ground state level crossings occur, leading to an ill-defined fidelity metric at zero temperature., Comment: 18 pages, 3 figures

Monte Carlo is a versatile and frequently used tool in statistical physics and beyond. Correspondingly, the number of algorithms and variants reported in the literature is vast, and an overview is not easy to achieve. In this pedagogical review, we start by presenting the probabilistic concepts which are at the basis of the Monte Carlo method. From these concepts the relevant free parameters--which still may be adjusted--are identified. Having identified these parameters, most of the tangled mass of methods and algorithms in statistical physics Monte Carlo can be regarded as realizations of merely a handful of basic strategies which are employed in order to improve convergence of a Monte Carlo computation. Once the notations introduced are available, many of the most widely used Monte Carlo methods and algorithms can be formulated in a few lines. In such a formulation, the core ideas are exposed and possible generalizations of the methods are less obscured by the details of a particular algorithm., Comment: 18 pages, 1 figure; pedagogical review article

In contrast to the canonical case, microcanonical thermodynamic functions can show nonanalyticities also for finite systems. In this paper we contribute to the understanding of these nonanalyticities by working out the relation between nonanalyticities of the microcanonical entropy and its configurational counterpart. If the configurational microcanonical entropy $\omega_N^c(v)$ has a nonanalyticity at $v=v_c$, then the microcanonical entropy $\omega_N(\epsilon)$ has a nonanalyticity at the same value $\epsilon=v_c$ of its argument for any finite value of the number of degrees of freedom $N$. The presence of the kinetic energy weakens the nonanalyticities such that, if the configurational entropy is $p$ times differentiable, the entropy is $p+\lfloor N/2 \rfloor$-times differentiable. In the thermodynamic limit, however, the behaviour is very different: The nonanalyticities do not longer occur at the same values of the arguments, but the nonanalyticity of the microcanonical entropy is shifted to a larger energy. These results give a general explanation of the peculiar behaviour previously observed for the mean-field spherical model. With the hypercubic model we provide a further example illustrating our results., Comment: 14 pages, 2 figures; v2: minor corrections, final version

A phase diagram is a graph in parameter space showing the phase boundaries of a many-particle system. Commonly, the control parameters are chosen to be those of the (generalized) canonical ensemble, such as temperature and magnetic field. However, depending on the physical situation of interest, the (generalized) microcanonical ensemble may be more appropriate, with the corresponding control parameters being energy and magnetization. We show that the phase diagram on this parameter space looks remarkably different from the canonical one. The general features of such a microcanonical phase diagram are investigated by studying two models of ferromagnets with short-range interactions. The physical consequences of the findings are discussed, including possible applications to nuclear fragmentation, adatoms on surfaces, and cold atoms in optical lattices., Comment: 5 pages, 3 figures

In order to better understand the occurrence of phase transitions, we adopt an approach based on the study of energy landscapes: The relation between stationary points of the potential energy landscape of a classical many-particle system and the analyticity properties of its thermodynamic functions is studied for finite as well as infinite systems. For finite systems, each stationary point is found to cause a nonanalyticity in the microcanonical entropy, and the functional form of this nonanalytic term can be derived explicitly. With increasing system size, the order of the nonanalytic term grows unboundedly, leading to an increasing differentiability of the entropy. Therefore, in the thermodynamic limit, only asymptotically flat stationary points may cause a phase transition to take place. For several spin models, these results are illustrated by predicting the absence or presence of a phase transition from stationary points and their local curvatures in microscopic configuration space. These results establish a relationship between properties of energy landscapes and the occurrence of phase transitions. Such an approach appears particularly promising for the simultaneous study of dynamical and thermodynamical properties, as is of interest for example for protein folding or the glass transition., Comment: 9 pages, 2 figures

The relation between saddle points of the potential of a classical many-particle system and the analyticity properties of its Boltzmann entropy is studied. For finite systems, each saddle point is found to cause a nonanalyticity in the Boltzmann entropy, and the functional form of this nonanalytic term is derived for the generic case of potentials having the Morse property. With increasing system size the order of the nonanalytic term grows unboundedly, leading to an increasing differentiability of the entropy. Nonetheless, a distribution of an unboundedly growing number of saddle points may cause a phase transition in the thermodynamic limit. Analyzing the contribution of the saddle points to the density of states in the thermodynamic limit, conditions on the distribution of saddle points and their curvatures are derived which are necessary for a phase transition to occur. With these results, the puzzling absence of topological signatures in the spherical model is elucidated. As further applications, the phase transitions of the mean-field XY model and the mean-field k-trigonometric model are shown to be induced by saddle points of vanishing curvature., Comment: 24 pages, 2 figures

Based on the study of saddle points of the potential energy landscapes of generic classical many-particle systems, we present a necessary criterion for the occurrence of a thermodynamic phase transition. Remarkably, this criterion imposes conditions on microscopic properties, namely curvatures at the saddle points of the potential, and links them to the macroscopic phenomenon of a phase transition. We apply our result to two exactly solvable models, corroborating that the criterion derived is not only valid, but also sharp and useful: For both models studied, the criterion excludes the occurrence of a phase transition for all values of the potential energy but the transition energy. This result adds a geometrical ingredient to an established topological condition for the occurrence of a phase transition, thereby providing an answer to the long standing question of which topology changes in configuration space can induce a phase transition., Comment: 5 pages

Equilibrium phase transitions may be defined as nonanalytic points of thermodynamic functions, e.g., of the canonical free energy. Given a certain physical system, it is of interest to understand which properties of the system account for the presence of a phase transition, and an understanding of these properties may lead to a deeper understanding of the physical phenomenon. One possible approach of this issue, reviewed and discussed in the present paper, is the study of topology changes in configuration space which, remarkably, are found to be related to equilibrium phase transitions in classical statistical mechanical systems. For the study of configuration space topology, one considers the subsets M_v, consisting of all points from configuration space with a potential energy per particle equal to or less than a given v. For finite systems, topology changes of M_v are intimately related to nonanalytic points of the microcanonical entropy (which, as a surprise to many, do exist). In the thermodynamic limit, a more complex relation between nonanalytic points of thermodynamic functions (i.e., phase transitions) and topology changes is observed. For some class of short-range systems, a topology change of the M_v at v=v_t was proved to be necessary for a phase transition to take place at a potential energy v_t. In contrast, phase transitions in systems with long-range interactions or in systems with non-confining potentials need not be accompanied by such a topology change. Instead, for such systems the nonanalytic point in a thermodynamic function is found to have some maximization procedure at its origin. These results may foster insight into the mechanisms which lead to the occurrence of a phase transition, and thus may help to explore the origin of this physical phenomenon., Comment: 22 pages, 6 figures

The relation between saddle points of the potential of a classical many-particle system and the analyticity properties of its thermodynamic functions is studied. For finite systems, each saddle point is found to cause a nonanalyticity in the Boltzmann entropy, and the functional form of this nonanalytic term is derived. For large systems, the order of the nonanalytic term increases unboundedly, leading to an increasing differentiability of the entropy. Analyzing the contribution of the saddle points to the density of states in the thermodynamic limit, our results provide an explanation of how, and under which circumstances, saddle points of the potential energy landscape may (or may not) be at the origin of a phase transition in the thermodynamic limit. As an application, the puzzling observations by Risau-Gusman et al. on topological signatures of the spherical model are elucidated., Comment: 5 pages, no figures

The phenomenon of partial equivalence of statistical ensembles is illustrated by discussing two examples, the mean-field XY and the mean-field spherical model. The configurational parts of these systems exhibit partial equivalence of the microcanonical and the canonical ensemble. Furthermore, the configurational microcanonical entropy is a smooth function, whereas a nonanalytic point of the configurational free energy indicates the presence of a phase transition in the canonical ensemble. In the presence of a standard kinetic energy contribution, partial equivalence is removed and a nonanalyticity arises also microcanonically. Hence in contrast to the common belief, kinetic energy, even though a quadratic form in the momenta, has a non-trivial effect on the thermodynamic behaviour. As a by-product we present the microcanonical solution of the mean-field spherical model with kinetic energy for finite and infinite system sizes., Comment: 21 pages, 11 figures

The partition function of the two-dimensional Ising model on a square lattice with nearest-neighbour interactions and periodic boundary conditions is investigated. Kaufman [Phys. Rev. 76, 1232--1243 (1949)] gave a solution for this function consisting of four summands. The summands are rewritten as functions of a low-temperature expansion variable, resulting in polynomials with integer coefficients. Considering these polynomials for system sizes $2^m\times 2^n$ ($m,n\in\N$), a variety of recursion relations in $m,n$ are found. The recursions reveal a rich structure of the partition function and can be employed to render the computer algebra calculation of the microcanonical partition function more efficient., Comment: 7 pages, no figures

In contrast to the canonical ensemble where thermodynamic functions are smooth for all finite system sizes, the microcanonical entropy can show nonanalytic points also for finite systems, even if the Hamiltonian is smooth. The relation between finite and infinite system nonanalyticities is illustrated by means of a simple classical spin-like model which is exactly solvable for both, finite and infinite system sizes, showing a phase transition in the latter case. The microcanonical entropy is found to have exactly one nonanalytic point in the interior of its domain. For all finite system sizes, this point is located at the same fixed energy value $\epsilon_{c}^{finite}$, jumping discontinuously to a different value $\epsilon_{c}^{infinite}$ in the thermodynamic limit. Remarkably, $\epsilon_{c}^{finite}$ equals the average potential energy of the infinite system at the phase transition point. The result, supplemented with results on nonanalyticities of the microcanonical entropy for other models, indicates that care is required when trying to infer infinite system properties from finite system nonanalyticities., Comment: 4 pages, 1 figure

A large deviation technique is used to calculate the microcanonical entropy function s(v,m) of the mean-field phi^4-model as a function of the potential energy v and the magnetization m. As in the canonical ensemble, a continuous phase transition is found. An analytical expression is obtained for the critical energy v_c(J) as a function of the coupling parameter J., Comment: 8 pages, 5 figures, proceedings of the Next-SigmaPhi conference in Kolymbari, Crete, Greece, August 13-18, 2005

Two mathematical mechanisms, responsible for the generation of a thermodynamic singularity, are individuated. For a class of short-range, confining potentials, a topology change in some family of configuration space submanifolds is the only possible such mechanism. Two examples of systems in which the phase transition is not accompanied by a such topology change are discussed. The first one is a model with long-range interactions, namely the mean-field phi^4-model, the second example is a one-dimensional system with a non-confining potential energy function. For both these systems, the thermodynamic singularity is generated by a maximization over one variable (or one discrete index) of a smooth function, although the context in which the maximization occurs is very different., Comment: Talk given at the Next-SigmaPhi conference in Kolymbari, Crete, Greece, August 13-18, 2005

A large deviation technique is applied to the mean-field phi4-model, providing an exact expression for the configurational entropy s(v,m) as a function of the potential energy v and the magnetization m. Although a continuous phase transition occurs at some critical energy v_c, the entropy is found to be a real analytic function in both arguments, and it is only the maximization over m which gives rise to a nonanalyticity in s(v)=sup_m s(v,m). This mechanism of nonanalyticity-generation by maximization over one variable of a real analytic function is restricted to systems with long-range interactions and has--for continuous phase transitions--the generic occurrence of classical critical exponents as an immediate consequence. Furthermore, this mechanism can provide an explanation why, contradictory to the so-called topological hypothesis, the phase transition in the mean-field phi4-model need not be accompanied by a topology change in the family of constant-energy submanifolds., Comment: 10 pages, 5 figures

Exact solutions are obtained for the mean-field spherical model, with or without an external magnetic field, for any finite or infinite number N of degrees of freedom, both in the microcanonical and in the canonical ensemble. The canonical result allows for an exact discussion of the loci of the Fisher zeros of the canonical partition function. The microcanonical entropy is found to be nonanalytic for arbitrary finite N. The mean-field spherical model of finite size N is shown to be equivalent to a mixed isovector/isotensor sigma-model on a lattice of two sites. Partial equivalence of statistical ensembles is observed for the mean-field spherical model in the thermodynamic limit. A discussion of the topology of certain state space submanifolds yields insights into the relation of these topological quantities to the thermodynamic behavior of the system in the presence of ensemble nonequivalence., Comment: 21 pages, 5 figures

The relation between thermodynamic phase transitions in classical systems and topology changes in their state space is discussed for systems in which equivalence of statistical ensembles does not hold. As an example, the spherical model with mean field-type interactions is considered. Exact results for microcanonical and canonical quantities are compared with topological properties of a certain family of submanifolds of the state space. Due to the observed ensemble inequivalence, a close relation is expected to exist only between the topological approach and one of the statistical ensembles. It is found that the observed topology changes can be interpreted meaningfully when compared to microcanonical quantities., Comment: 9 pages, 1 figure