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There exists a unique extension of the classical Boltzmann entropy functional to a one-parametric family of additive trace-form entropy functionals. We find the analytical solution to the corresponding deformation of the classical ensembles, and present an example of the deformation of the uncorrelated state caused by finiteness of the number of particles.
We discuss some properties of the generalized entropies, called Rényi entropies, and their application to the case of continuous distributions. In particular, it is shown that these measures of complexity can be divergent; however, their differences are free from these divergences, thus enabling them to be good candidates for the description of the extension and the shape of continuous distributions. We apply this formalism to the projection of wave functions onto the coherent state basis, i.e., to the Husimi representation. We also show how the localization properties of the Husimi distribution on average can be reconstructed from its marginal distributions that are calculated in position and momentum space in the case when the phase space has no structure, i.e., no classical limit can be defined. Numerical simulations on a one-dimensional disordered system corroborate our expectations.
Recent molecular dynamics (MD) simulations of liquid silica, using the "BKS" model [Phys. Rev. Lett. 64, 1955 (1990)]], have demonstrated that the liquid undergoes a dynamical crossover from super-Arrhenius, or "fragile" behavior, to Arrhenius, or "strong" behavior, as temperature T is decreased. From extensive MD simulations, we show that this fragile-to-strong crossover (FSC) can be connected to changes in the properties of the potential energy landscape, or surface (PES), of the liquid. To achieve this, we use thermodynamic integration to evaluate the absolute free energy of the liquid over a wide range of density and T. We use this free energy data, along with the concept of "inherent structures" of the PES, to evaluate the absolute configurational entropy S(c) of the liquid. We find that the temperature dependence of the diffusion coefficient and of S(c) are consistent with the prediction of Adam and Gibbs, including in the region where we observe the FSC to occur. We find that the FSC is related to a change in the properties of the PES explored by the liquid, specifically an inflection in the T dependence of the average inherent structure energy. In addition, we find that the high T behavior of S(c) suggests that the liquid entropy might approach zero at finite T, behavior associated with the so-called Kauzmann paradox. However, we find that the change in the PES that underlies the FSC is associated with a change in the T dependence of S(c) that elucidates how the Kauzmann paradox is avoided in this system. Finally, we also explore the relation of the observed PES changes to the recently discussed possibility that BKS silica exhibits a liquid-liquid phase transition, a behavior that has been proposed to underlie the observed polyamorphism of amorphous solid silica.
Since the work of Phys. Rev. Lett. 69, 3382 (1992)]] some pseudo-random-number generators are known to yield wrong results in cluster Monte Carlo simulations. In this contribution the fundamental mechanism behind this failure is discussed. Almost all random-number generators calculate a new pseudo-random-number x(i) from preceding values, x(i) =f( x(i-1), x(i-2), ..., x(i-q) ). Failure of these generators in cluster Monte Carlo simulations and related experiments can be attributed to the low entropy of the production rule f() conditioned on the statistics of the input values x(i-1), ..., x(i-q). Being a measure only of the arithmetic operations in the generator rule, the conditional entropy is independent of the lag in the recurrence or the period of the sequence. In that sense it measures a more profound quality of a random-number generator than empirical tests with their limited horizon.
The major problem in information theoretic analysis of neural responses and other biological data is the reliable estimation of entropy-like quantities from small samples. We apply a recently introduced Bayesian entropy estimator to synthetic data inspired by experiments, and to real experimental spike trains. The estimator performs admirably even very deep in the undersampled regime, where other techniques fail. This opens new possibilities for the information theoretic analysis of experiments, and may be of general interest as an example of learning from limited data.
The classical Gaussian ensembles of random matrices can be constructed by maximizing Boltzmann-Gibbs-Shannon's entropy, S(BGS) = -integral dH[P(H)]ln[P(H)], with suitable constraints. Here, we construct and analyze random-matrix ensembles arising from the generalized entropy S(q) = [1- integral dH [P(H)](q)] /(q-1) (thus, S1 = S(BGS) ). The resulting ensembles are characterized by a parameter q measuring the degree of nonextensivity of the entropic form. Making q-->1 recovers the Gaussian ensembles. If q not equal 1, the joint probability distributions P(H) cannot be factorized, i.e., the matrix elements of H are correlated. In the limit of large matrices two different regimes are observed. When q<1, P(H) has compact support, and the fluctuations tend asymptotically to those of the Gaussian ensembles. Anomalies appear for q>1 : Both P(H) and the marginal distributions P( H(ij) ) show power-law tails. Numerical analyses reveal that the nearest-neighbor spacing distribution is also long-tailed (not Wigner-Dyson) and, after proper scaling, very close to the result for the 2 x 2 case--a generalization of Wigner's surmise. We discuss connections of these "nonextensive" ensembles with other non-Gaussian ones, such as the so-called Lévy ensembles and those arising from soft confinement.
We revisit statistical wave function properties of finite systems of interacting fermions in the light of strength functions and their participation ratio and information entropy. For weakly interacting fermions in a mean-field with random two-body interactions of increasing strength lambda, the strength functions F(k) (E) are well known to change, in the regime where level fluctuations follow Wigner's surmise, from Breit-Wigner to Gaussian form. We propose an ansatz for the function describing this transition which we use to investigate the participation ratio xi(2) and the information entropy S(info) during this crossover, thereby extending the known behavior valid in the Gaussian domain into much of the Breit-Wigner domain. Our method also allows us to derive the scaling law lambda(d) approximately 1/sqrt[m] ( m is number of fermions) for the duality point lambda= lambda(d), where F(k) (E), xi(2), and S(info) in both the weak ( lambda=0 ) and strong mixing ( lambda= infinity ) basis coincide. As an application, the ansatz function for strength functions is used in describing the Breit-Wigner to Gaussian transition seen in neutral atoms CeI to SmI with valence electrons changing from 4 to 8.
The problem of assigning probability distributions which reflect the prior information available about experiments is one of the major stumbling blocks in the use of Bayesian methods of data analysis. In this paper the method of maximum (relative) entropy (ME) is used to translate the information contained in the known form of the likelihood into a prior distribution for Bayesian inference. The argument is inspired and guided by intuition gained from the successful use of ME methods in statistical mechanics. For experiments that cannot be repeated the resulting "entropic prior" is formally identical with the Einstein fluctuation formula. For repeatable experiments, however, the expected value of the entropy of the likelihood turns out to be relevant information that must be included in the analysis. The important case of a Gaussian likelihood is treated in detail.
In contrast to the standard derivation of Kirchhoff's loop law, which invokes electric potential, we show, for the linear planar electric network in a stationary state at the fixed temperature, that loop law can be derived from the maximum entropy production principle. This means that the currents in network branches are distributed in such a way as to achieve the state of maximum entropy production.
The ground state entropy density of the antiferromagnetic Ising model on a triangular lattice is considered in the infinite volume limit as a function of boundary conditions on a finite triangular domain. The ground states of this domain do not map to a dimer covering and so cannot be classified into string sectors. A parametrized boundary condition is identified that allows the entropy density to be tuned to values between nondegeneracy and maximal degeneracy. The results are compared to those for a rectangular periodic domain for which the ground states can be classified into string sectors.
We report the study of a random Lorentz gas with a reaction of isomerization A<==>B between two colors of moving particles elastically bouncing on hard disks. The reaction occurs when the moving particles collide on catalytic disks, which constitute a fraction of all the disks. Under dilute-gas conditions, the reaction-diffusion process is ruled by two coupled Boltzmann-Lorentz equations for the distribution functions of the colors. The macroscopic reaction-diffusion equations with cross-diffusion terms induced by the chemical reaction are derived from the kinetic equations. We use an H theorem of the kinetic theory in order to derive a macroscopic entropy depending on the gradients of color densities and which has a non-negative entropy production in agreement with the second law of thermodynamics.
Two identities in statistical mechanics involving entropy differences (or ratios of densities of states) at constant energy are derived. The first provides a nontrivial extension of the Jarzynski equality to the microcanonical ensemble [C. Jarzynski, Phys. Rev. Lett. 78, 2690 (1997)], which can be seen as a "fast-switching" version of the adiabatic switching method for computing entropies [M. Watanabe and W. P. Reinhardt, Phys. Rev. Lett. 65, 3301 (1990)]. The second is a thermodynamic integration formula analogous to a well-known expression for free energies, and follows after taking the quasistatic limit of the first. Both identities can be conveniently used in conjunction with a scaling relation (herein derived) that allows one to extrapolate measurements taken at a single energy to a wide range of energy values. Practical aspects of these identities in the context of numerical simulations are discussed.
We present a technique for entropy optimization to calculate a distribution from its moments. The technique is based upon maximizing a discretized form of the Shannon entropy functional by mapping the problem onto a dual space where an optimal solution can be constructed iteratively. We demonstrate the performance and stability of our algorithm with several tests on numerically difficult functions. We then consider an electronic structure application, the electronic density of states of amorphous silica, and study the convergence of the Fermi level with increasing number of moments.
Thermodynamic properties of one-dimensional lattice models exhibiting entropy-driven phase transformations are discussed in quantum and classical regimes. Motivated by the multistability of compounds exhibiting photoinduced phase transitions, we consider systems with asymmetric, double, and triple well on-site potential. One finds that among a variety of regimes, quantum versus classical, discrete versus continuum, a key feature is asymmetry distinguished as a "shift" type and "shape" type in limiting cases. The behavior of the specific heat indicates one phase transformation in a "shift" type and a sequence of two phase transformations in "shape"-type systems. Future analysis in higher dimensions should allow us to identify which of these entropy-driven phase transformations would evolve into phase transitions of the first order.
We analyze the nature of the structural order established in liquid TIP4P water in the framework provided by the multiparticle correlation expansion of the statistical entropy. Different regimes are mapped onto the phase diagram of the model upon resolving the pair entropy into its translational and orientational components. These parameters are used to quantify the relative amounts of positional and angular order in a given thermodynamic state, thus allowing a structurally unbiased definition of low-density and high-density water. As a result, the structurally anomalous region--within which both types of order are simultaneously disrupted by an increase of pressure at constant temperature--is clearly identified through extensive molecular-dynamics simulations.
A classical and quantum mechanical generalized second law of thermodynamics in cosmology implies constraints on the effective equation of state of the universe in the form of energy conditions, obeyed by many known cosmological solutions, forbids certain cosmological singularities, and is compatible with entropy bounds. This second law is based on the conjecture that causal boundaries and not only event horizons have geometric entropies proportional to their area. In string cosmology the second law provides new information about nonsingular solutions.
We present a method to derive an upper bound for the entropy density of coupled map lattices with local interactions from local observations. To do this, we use an embedding technique that is a combination of time delay and spatial embedding. This embedding allows us to identify the local character of the equations of motion. Based on this method we present an approximate estimate of the entropy density by the correlation integral.
Previously proposed measures of entanglement, such as entanglement of formation and assistance, are shown to be special cases of the relative entropy of entanglement. The difference between these measures for an ensemble of mixed states is shown to depend on the availability of classical information about particular members of the ensemble. Based on this, relations between relative entropy of entanglement and mutual information are derived.