The Molecular-Dynamics Method for Different Statistical Ensembles

Modifications of the molecular-dynamics method for different statistical ensembles are examined. Particular emphasis is given to the Parrinello-Rahman method wherein the volume and shape of a molecular-dynamics cell are allowed to vary with time. The latter circumstance is of great importance because it enables processes involving marked structural changes in the system to be studied.__________Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 16–23, February, 2005.     

Grand Canonical Ensembles of Sparse Networks and Bayesian Inference

Maximum entropy network ensembles have been very successful in modelling sparse network topologies and in solving challenging inference problems. However the sparse maximum entropy network models proposed so far have fixed number of nodes and are typically not exchangeable. Here we consider hierarchical models for exchangeable networks in the sparse limit, i.e., with the total number of links scaling linearly with the total number of nodes. The approach is grand canonical, i.e., the number of nodes of the network is not fixed a priori: it is finite but can be arbitrarily large. In this way the grand canonical network ensembles circumvent the difficulties in treating infinite sparse exchangeable networks which according to the Aldous-Hoover theorem must vanish. The approach can treat networks with given degree distribution or networks with given distribution of latent variables. When only a subgraph induced by a subset of nodes is known, this model allows a Bayesian estimation of the network size and the degree sequence (or the sequence of latent variables) of the entire network which can be used for network reconstruction.     

The Fundamental Equations of Change in Statistical Ensembles and Biological Populations

A recent article in Nature Physics unified key results from thermodynamics, statistics, and information theory. The unification arose from a general equation for the rate of change in the information content of a system. The general equation describes the change in the moments of an observable quantity over a probability distribution. One term in the equation describes the change in the probability distribution. The other term describes the change in the observable values for a given state. We show the equivalence of this general equation for moment dynamics with the widely known Price equation from evolutionary theory, named after George Price. We introduce the Price equation from its biological roots, review a mathematically abstract form of the equation, and discuss the potential for this equation to unify diverse mathematical theories from different disciplines. The new work in Nature Physics and many applications in biology show that this equation also provides the basis for deriving many novel theoretical results within each discipline.     

Microcanonical and Canonical Ensembles for fMRI Brain Networks in Alzheimer’s Disease

This paper seeks to advance the state-of-the-art in analysing fMRI data to detect onset of Alzheimer’s disease and identify stages in the disease progression. We employ methods of network neuroscience to represent correlation across fMRI data arrays, and introduce novel techniques for network construction and analysis. In network construction, we vary thresholds in establishing BOLD time series correlation between nodes, yielding variations in topological and other network characteristics. For network analysis, we employ methods developed for modelling statistical ensembles of virtual particles in thermal systems. The microcanonical ensemble and the canonical ensemble are analogous to two different fMRI network representations. In the former case, there is zero variance in the number of edges in each network, while in the latter case the set of networks have a variance in the number of edges. Ensemble methods describe the macroscopic properties of a network by considering the underlying microscopic characterisations which are in turn closely related to the degree configuration and network entropy. When applied to fMRI data in populations of Alzheimer’s patients and controls, our methods demonstrated levels of sensitivity adequate for clinical purposes in both identifying brain regions undergoing pathological changes and in revealing the dynamics of such changes.     

Unified Treatment of Geometric Phases for Statistical Ensembles of Classical, Quantum and Hybrid Systems

Geometric phases for evolution of statistical ensembles of Hamiltonian dynamical systems are introduced utilizing the fact that the Liouville equation is itself an infinite integrable Hamiltonian system. This general framework provides unified treatment of geometric phases for pure or mixed states of classical, quantum or hybrid quantum-classical systems.     

Hamiltonian Formulation of Statistical Ensembles and Mixed States of Quantum and Hybrid Systems

Representation of quantum states by statistical ensembles on the quantum phase space in the Hamiltonian form of quantum mechanics is analyzed. Various mathematical properties and some physical interpretations of the equivalence classes of ensembles representing a mixed quantum state in the Hamiltonian formulation are examined. In particular, non-uniqueness of the quantum phase space probability density associated with the quantum mixed state, Liouville dynamics of the probability densities and the possibility to represent the reduced states of bipartite systems by marginal distributions are discussed in detail. These considerations are used to study ensembles of hybrid quantum-classical systems. In particular, nonlinear evolution of a single hybrid system in a pure state and unequal evolutions of initially equivalent ensembles are discussed in the context of coupled hybrid systems.     

Equilibrium Statistical Ensembles and Structure of the Entropy Functional in Generalized Quantum Dynamics

We review the microcanonical and canonicalensembles constructed on an underlying generalizedquantum dynamics and the algebraic properties of theconserved quantities. We discuss the structure imposed on the microcanonical entropy by theequilibrium conditions.     

Conformal Radii for Conformal Loop Ensembles

The conformal loop ensembles CLE _κ , defined for 8/3 ≤ κ ≤ 8, are random collections of loops in a planar domain which are conjectured scaling limits of the O(n) loop models. We calculate the distribution of the conformal radii of the nested loops surrounding a deterministic point. Our results agree with predictions made by Cardy and Ziff and by Kenyon and Wilson for the O(n) model. We also compute the expectation dimension of the CLE _κ gasket, which consists of points not surrounded by any loop, to be

Universality for Orthogonal and Symplectic Laguerre-Type Ensembles

We give a proof of the Universality Conjecture for orthogonal (β=1) and symplectic (β=4) random matrix ensembles of Laguerre-type in the bulk of the spectrum as well as at the hard and soft spectral edges. Our results are stated precisely in the Introduction (Theorems 1.1, 1.4, 1.6 and Corollaries 1.2, 1.5, 1.7). They concern the appropriately rescaled kernels K _{n, β}, correlation and cluster functions, gap probabilities and the distributions of the largest and smallest eigenvalues. Corresponding results for unitary (β=2) Laguerre-type ensembles have been proved by the fourth author in Ref. 23. The varying weight case at the hard spectral edge was analyzed in Ref. 13 for β=2: In this paper we do not consider varying weights. Our proof follows closely the work of the first two authors who showed in Refs. 7, 8 analogous results for Hermite-type ensembles. As in Refs. 7, 8 we use the version of the orthogonal polynomial method presented in Refs. 22, 25, to analyze the local eigenvalue statistics. The necessary asymptotic information on the Laguerre-type orthogonal polynomials is taken from Ref. 23.     

Limit Shapes for Gibbs Ensembles of Partitions

We explicitly compute limit shapes for several grand canonical Gibbs ensembles of partitions of integers. These ensembles appear in models of aggregation and are also related to invariant measures of zero range and coagulation-fragmentation processes. We show, that all possible limit shapes for these ensembles fall into several distinct classes determined by the asymptotics of the internal energies of aggregates.     

Correlation Kernels for Discrete Symplectic and Orthogonal Ensembles

In [49] H. Widom derived formulae expressing correlation functions of orthogonal and symplectic ensembles of random matrices in terms of orthogonal polynomials. We obtain similar results for discrete ensembles with rational discrete logarithmic derivative, and compute explicitly correlation kernels associated to the classical Meixner and Charlier orthogonal polynomials.     

Edge Universality for Orthogonal Ensembles of Random Matrices

We prove edge universality of local eigenvalue statistics for orthogonal invariant matrix models with real analytic potentials and one interval limiting spectrum. Our starting point is the result of Shcherbina (Commun. Math. Phys. 285, 957–974, 2009) on the representation of the reproducing matrix kernels of orthogonal ensembles in terms of scalar reproducing kernel of corresponding unitary ensemble.     

On Universality for Orthogonal Ensembles of Random Matrices

We prove universality of local eigenvalue statistics in the bulk of the spectrum for orthogonal invariant matrix models with real analytic potentials with one interval limiting spectrum. Our starting point is the Tracy-Widom formula for the matrix reproducing kernel. The key idea of the proof is to represent the differentiation operator matrix written in the basis of orthogonal polynomials as a product of a positive Toeplitz matrix and a two diagonal skew symmetric Toeplitz matrix.     

The Polyanalytic Ginibre Ensembles

For integers n,q=1,2,3,…?, let Pol _n,q denote the ${\mathbb{C}}$ -linear space of polynomials in z and $\bar{z}$ , of degree ≤n?1 in z and of degree ≤q?1 in $\bar{z}$ . We supply Pol _n,q with the inner product structure of $$\begin{aligned} L^2 \bigl({\mathbb{C}},\mathrm{e}^{-m|z|^2} {\mathrm{d}}A \bigr),\quad \mbox {where } {\mathrm{d}}A(z)=\pi^{-1}{\mathrm{d}}x {\mathrm{d}}y,\ z= x+ {\mathrm{i}}y; \end{aligned}$$ the resulting Hilbert space is denoted by Pol _m,n,q . Here, it is assumed that m is a positive real. We let K _m,n,q denote the reproducing kernel of Pol _m,n,q , and study the associated determinantal process, in the limit as m,n→+∞ while n=m+O(1); the number q, the degree of polyanalyticity, is kept fixed. We call these processes polyanalytic Ginibre ensembles, because they generalize the Ginibre ensemble—the eigenvalue process of random (normal) matrices with Gaussian weight. There is a physical interpretation in terms of a system of free fermions in a uniform magnetic field so that a fixed number of the first Landau levels have been filled. We consider local blow-ups of the polyanalytic Ginibre ensembles around points in the spectral droplet, which is here the closed unit disk $\bar{\mathbb{D}}:=\{z\in{\mathbb{C}}:|z|\le1\}$ . We obtain asymptotics for the blow-up process, using a blow-up to characteristic distance m ^?1/2; the typical distance is the same both for interior and for boundary points of $\bar{\mathbb{D}}$ . This amounts to obtaining the asymptotical behavior of the generating kernel K _m,n,q . Following (Ameur et al. in Commun. Pure Appl. Math. 63(12):1533–1584, 2010), the asymptotics of the K _m,n,q are rather conveniently expressed in terms of the Berezin measure (and density) For interior points |z|<1, we obtain that ${\mathrm{d}}B^{\langle z\rangle}_{m,n,q}(w)\to{\mathrm{d}}\delta_{z} $ in the weak-star sense, where δ _z denotes the unit point mass at z. Moreover, if we blow up to the scale of m ^?1/2 around z, we get convergence to a measure which is Gaussian for q=1, but exhibits more complicated Fresnel zone behavior for q>1. In contrast, for exterior points |z|>1, we have instead that ${\mathrm{d}}B^{\langle z\rangle}_{m,n,q}(w) \to{\mathrm{d}}\omega(w,z, {\mathbb{D}}^{e}) $ , where ${\mathrm{d}}\omega(w,z,{\mathbb{D}}^{e})$ is the harmonic measure at z with respect to the exterior disk ${\mathbb{D}}^{e}:= \{w\in{\mathbb{C}}:\, |w|>1\}$ . For boundary points, |z|=1, the Berezin measure ${\mathrm{d}}B^{\langle z\rangle}_{m,n,q}$ converges to the unit point mass at z, as with interior points, but the blow-up to the scale m ^?1/2 exhibits quite different behavior at boundary points compared with interior points. We also obtain the asymptotic boundary behavior of the 1-point function at the coarser local scale q ^1/2 m ^?1/2.     

Limit Correlation Functions for Fixed Trace Random Matrix Ensembles

Universal limits for the eigenvalue correlation functions in the bulk of the spectrum are shown for a class of nondeterminantal random matrices known as the fixed trace or the Hilbert-Schmidt ensemble. These universal limits have been proved before for determinantal Hermitian matrix ensembles and for some special classes of the Wigner random matrices. Research supported by Sonderforschungsbereich 701 “Spektrale Strukturen und Topologische Methoden in der Mathematik”. Research supported by Sonderforschungsbereich 701 “Spektrale Strukturen und Topologische Methoden in der Mathematik,” and grants RFBR-05-01-00911, DFG-RFBR-04-01-04000, and NS-638.2008.1.     

Impact of Statistical Multiplexing on Voice Quality in Cellular Networks

This paper examines the quality of transmission of voice over cellular, packet-switched networks. The medium access mechanism in the uplink is simulated under various statistical multiplexing scenarios in order to assess the effect of front-end clipping on voice quality. Moreover, the simulation is implemented in a real-time demonstration platform utilized to acquire subjective indicators of voice quality by performing Mean Opinion Score (MOS) tests. Results from the MOS tests are reported, and an analysis of the obtained speech samples is presented. Finally, the results are summarized and potential further directions for the simulation tool and the speech models are discussed.     

State Ensembles and Quantum Entropy

This paper considers quantum communication involving an ensemble of states. Apart from the von Neumann entropy, it considers other measures one of which may be useful in obtaining information about an unknown pure state and another that may be useful in quantum games. It is shown that under certain conditions in a two-party quantum game, the receiver of the states can increase the entropy by adding another pure state.