Partial equivalence of statistical ensembles and kinetic energy

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 nontrivial 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.     

Phase transitions from saddles of the potential energy landscape

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. [Phys. Rev. Lett. 95, 145702 (2005)] on topological signatures of the spherical model are elucidated.     

Microcanonical Finite-Size Scaling

In the microcanonical ensemble, suitably defined observables show nonanalyticities and power-law behavior even for finite systems. For these observables, a microcanonical finite-size scaling theory is established and combined with the experimentally observed power-law behavior. Scaling laws are obtained which relate exponents of the finite system and critical exponents of the infinite system to the system-size dependence of the affiliated microcanonical observables.     

On the Mean-Field Spherical Model

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 σ-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.     

Rigorous analysis of singularities and absence of analytic continuation at first-order phase-transition points in lattice-spin models

We report about two new rigorous results on the nonanalytic properties of thermodynamic potentials at first-order phase transition. For lattice models (d>or=2) with arbitrary finite state space, finite-range interactions which have two ground states, we prove that the pressure has no analytic continuation at the first-order phase-transition point, under the only further assumptions that the Peierls condition is satisfied for the ground states and that the temperature is sufficiently low. For Ising models with Kac potentials J(gamma)(x)=gamma(d)phi(gammax), where 00) and analyticity in the mean field limit (gamma SE pointing arrow 0).     

Phase transitions in small systems: Microcanonical vs. canonical ensembles

We compare phase transition(-like) phenomena in small model systems for both microcanonical and canonical ensembles. The model systems correspond to a few classical (non-quantum) point particles confined in a one-dimensional box and interacting via Lennard-Jones-type pair potentials. By means of these simple examples it can be shown already that the microcanonical thermodynamic functions of a small system may exhibit rich oscillatory behavior and, in particular, singularities (non-analyticities) separating different microscopic phases. These microscopic phases may be identified as different microphysical dissociation states of the small system. The microscopic oscillations of microcanonical thermodynamic quantities (e.g., temperature, heat capacity, or pressure) should in principle be observable in suitably designed evaporation/dissociation experiments (which must realize the physical preconditions of the microcanonical ensemble). By contrast, singular phase transitions cannot occur, if a small system is embedded into an infinite heat bath (thermostat), corresponding to the canonical ensemble. For the simple model systems under consideration, it is nevertheless possible to identify a smooth canonical phase transition by studying the distribution of complex zeros of the canonical partition function.     

Microcanonical scaling in small systems

A microcanonical finite-size scaling ansatz is discussed. It exploits the existence of a well-defined transition point for systems of finite size in the microcanonical ensemble. The best data collapse obtained for small systems yields values for the critical exponents in good agreement with other approaches. The exact location of the infinite system critical point is not needed when extracting critical exponents from the microcanonical finite-size scaling theory.     

Time scale for energy equipartition in a two-dimensional FPU model

The FPU problem, i.e., the problem of energy equipartition among normal modes in a weakly nonlinear lattice, is here studied in dimension two, more precisely in a model with triangular cell and nearest-neighbors Lennard-Jones interaction. The number n of degrees of freedom ranges from 182 to 6338. Energy is initially equidistributed among a small number n(0) of low frequency modes, with n(0) proportional to n. We study numerically the time evolution of the so-called spectral entropy and the related "effective number" n(eff) of degrees of freedom involved in the dynamics; in this (rather typical) way we can estimate, for each n and each specific energy (energy per degree of freedom) epsilon, the time scale T(n)(epsilon) for energy equipartition. Numerical results indicate that in the thermodynamic limit the equipartition times are short: more precisely, for large n at fixed epsilon we find a limit curve T(infinity)(epsilon), and T(infinity) grows only as epsilon(-1) for small epsilon. Larger equipartition times are obtained by lowering epsilon, at fixed n, below a crossover value epsilon(c)(n). However, epsilon(c) appears to vanish by increasing n (faster than 1n), and the total energy E=nepsilon, rather than epsilon, appears to be the relevant variable when n is large and epsilon相似文献   

Socio-economical dynamics as a solvable spin system on co-evolving networks

We consider social systems in which agents are not only characterized by their states but also have the freedom to choose their interaction partners to maximize their utility. We map such systems onto an Ising model in which spins are dynamically coupled by links in a dynamical network. In this model there are two dynamical quantitieswhich arrange towards a minimum energy state in the canonical framework:the spins, s_i, and the adjacency matrix elements, c_ij.The model is exactly solvable because microcanonical partition functions reduce to productsof binomial factors as a direct consequence of the c_ij minimizing energy. We solve the system for finite sizes and for the two possible thermodynamic limits and discussthe phase diagrams.     

Microcanonical analyses of peptide aggregation processes

We propose the use of microcanonical analyses for numerical studies of peptide aggregation transitions. Performing multicanonical Monte Carlo simulations of a simple hydrophobic-polar continuum model for interacting heteropolymers of finite length, we find that the microcanonical entropy behaves convex in the transition region, leading to a negative microcanonical specific heat. As this effect is also seen in first-order-like transitions of other finite systems, our results provide clear evidence for recent hints that the characterization of phase separation in first-order-like transitions of finite systems profits from this microcanonical view.     

Extended gaussian ensemble solution and tricritical points of a system with long-range interactions

The gaussian ensemble and its extended version theoretically play the important role of interpolating ensembles between the microcanonical and the canonical ensembles. Here, the thermodynamic properties yielded by the extended gaussian ensemble (EGE) for the Blume-Capel (BC) model with infinite-range interactions are analyzed. This model presents different predictions for the first-order phase transition line according to the microcanonical and canonical ensembles. From the EGE approach, we explicitly work out the analytical microcanonical solution. Moreover, the general EGE solution allows one to illustrate in details how the stable microcanonical states are continuously recovered as the gaussian parameter γ is increased. We found out that it is not necessary to take the theoretically expected limit γ → ∞ to recover the microcanonical states in the region between the canonical and microcanonical tricritical points of the phase diagram. By analyzing the entropy as a function of the magnetization we realize the existence of unaccessible magnetic states as the energy is lowered, leading to a breaking of ergodicity.     

Canonical and microcanonical ensemble approaches to Bose-Einstein condensation: The thermodynamics of particles in harmonic traps

The thermodynamic properties of bosons moving in a harmonic trap in an arbitrary number of dimensions are investigated in the grand canonical, canonical and microcanonical ensembles by applying combinatorial techniques developed earlier in statistical nuclear fragmentation models. Thermodynamic functions such as the energy and specific heat are computed exactly in these ensembles. The occupation of the ground or condensed state is also obtained exactly, and signals clearly the phase transition. The application of these techniques to fermionic systems is also briefly discussed. Received 18 August 1998 and Received in final form 14 October 1998     

Quantum entanglement and criticality of the antiferromagnetic Heisenberg model in an external field

By Lanczos exact diagonalization and the infinite time-evolving block decimation (iTEBD) technique, the two-site entanglement as well as the bipartite entanglement, the ground state energy, the nearest-neighbor correlations, and the magnetization in the antiferromagnetic Heisenberg (AFH) model under an external field are investigated. With increasing external field, the small size system shows some distinct upward magnetization stairsteps, accompanied synchronously with some downward two-site entanglement stairsteps. In the thermodynamic limit, the two-site entanglement, as well as the bipartite entanglement, the ground state energy, the nearest-neighbor correlations, and the magnetization are calculated, and the critical magnetic field h(c) = 2.0 is determined exactly. Our numerical results show that the quantum entanglement is sensitive to the subtle changing of the ground state, and can be used to describe the magnetization and quantum phase transition. Based on the discontinuous behavior of the first-order derivative of the entanglement entropy and fidelity per site, we think that the quantum phase transition in this model should belong to the second-order category. Furthermore, in the magnon existence region (h < 2.0), a logarithmically divergent behavior of block entanglement which can be described by a free bosonic field theory is observed, and the central charge c is determined to be 1.     

单模光腔中N个二能级原子系统的有限温度特性和相变

本文研究单模光场中N个二能级原子Dicke模型的有限温度特性和相变. 把原子赝自旋转换为双模费米算符, 用虚时路径积分方法推导出系统的配分函数, 对作用量变分求极值得到系统的热力学平衡方程, 及原子布居数期待值和平均光子数随原子-光场耦合强度变化的解析表达式. 重点研究了在量子涨落起主导作用的低温区, 由耦合强度变化产生的从正常相到超辐射相的相变, 指出该相变遵从Landau连续相变理论, 平均光子数可作为序参数, 零值表示正常相, 大于零则为超辐射相. 在零温极限下本文的结果和量子相变理论完全符合. 另外, 本文也讨论了系统的热力学性质, 比较有限温度相变和量子相变的异同. 发现, 在强耦合区低温稳定态的光子数和平均能量都和绝对零度的值趋于一致, 而超辐射相的熵则随耦合强度的增强迅速衰减为零.     

Negative heat capacity of Ar55 cluster

The solid–liquid phase transitions of Ar₅₅ cluster was simulated by the microcanonical molecular dynamics and microcanonical parallel tempering methods using Lennard–Jones potential, and thermodynamic quantities were calculated. The caloric curve of cluster has S-bend. To understand this behaviour, configurational and total entropies were evaluated, and the dents on the entropy curves were noticed as the sign of negative heat capacity. The heat capacities were evaluated by using configurational entropy data. The potential energy distributions have bimodal behaviour in the given range at the melting temperature. At the same time by using configurational entropy canonical caloric curve and canonical heat capacity were calculated. To obtain entropy change upon melting, total entropy were calculated from the caloric curve. The microcanonical results melting temperature, latent heat and entropy change upon melting values were reported and compared with the values reported in the literature and the values calculated from the thermodynamic relations offered for bulk matter, consistent values were found.     

Gravitating fermions in an infinite configuration space

For a system of (infinitely many) nonrelativistic gravitating fermions described rigorously by Thomas-Fermi theory, a nontrivial limit of infinite configuration volume || is shown to exist for the microcanonical free energy, and for the entropy divided by log||. It can be calculated explicitly using the scaling behaviour of the (ground state). Thomas-Fermi equation and shows a phase transition at zero energy. For all (possible) negative energies, the heat capacity of the infinitely extended system is negative and a nonzero fraction of the particles is in the condensed phase.Work supported in part by Fonds zur Förderung der wissenschaftlichen Forschung in Österreich, Project No. 3569     

Quantum phase transition in the one-dimensional quantum Heisenberg XYZ model with Dzyaloshinskii–Moriya interaction

We investigated the quantum phase transition occurred in one-dimensional quantum Heisenberg XYZ model with Dzyaloshinskii–Moriya interaction via the infinite matrix product state representation with the infinite time evolving block decimation method. Entanglement entropy and local order parameter in and near the transition point are given. Scaling relation plays crucial roles on identifying a quantum system with a physically different phase. The scaling relation of the entanglement entropy, local order parameter and finite correlation length with the truncation dimension are also obtained. All the interesting results give a theoretical justification for the high accuracy of infinite time evolved block decimation algorithm which works in the thermodynamical limit.     

The equivalence of ensembles and the Gibbs phase rule for classical lattice systems

We study the relation between the microcanonical, canonical, and grand canonical ensembles in the thermodynamic limit when the system becomes infinite. They are equivalent if there is only one phase in the system. In general it is shown that there is a unique limit of the microcanonical state being a mixture of pure phases if the microcanonical restrictions determine the volume fractions of the phases uniquely, and then the Gibbs phase rule is valid. In this context we show how to define the set of order parameters associated with the state of the system in a natural way.     

Microcanonical equilibrium properties of chiral liquid crystals—a Monte Carlo study

Chiral liquid crystals have been investigated by means of a multicanonical Monte Carlo approach in order to characterize their phase behaviour by microcanonical equilibrium properties. The liquid crystals were described by three-dimensional lattice systems with intermolecular interactions given by the chiral Lebwohl-Lasher potential. Self-determined boundary conditions have been applied in order to enable the formation of chiral phases with equilibrium pitch. Selected thermodynamic properties, e.g. microcanonical entropy, temperature, heat capacity and a set of order parameters have been determined with dependence on microcanonical total energy. A cholesteric phase with temperature-induced helix inversion could be proven where the helical superstructure of the single component system studied changed its handedness through an infinite-pitch system. The thermodynamical behaviour in the microcanonical ensemble was found to be very similar to the behaviour in the canonical ensemble. The study of microcanonical equilibrium properties by means of multicanonical Monte Carlo simulations was shown to be a powerful tool for the study of the phase behaviour of model liquid crystals.