Generalized simulated annealing: Application to silicon clusters

We have compared the recently introduced generalized simulated annealing (GSA) with conventional simulated annealing (CSA). GSA was tested as a tool to obtain the ground-state geometry of molecules. We have used selected silicon clusters (Sin, n=4-7,10) as test cases. Total energies were calculated through tight-binding molecular dynamics. We have found that the replacement of Boltzmann statistics (CSA) by Tsallis's statistics (GSA) has the potential to speed up optimizations with no loss of accuracy. Next, we applied the GSA method to study the ground-state geometry of a 20-atom silicon cluster. We found an original geometry, apparently lower in energy than those previously described in the literature.

A generalized theory of electrical characteristics of schottky barriers for amorphous materials

In the present paper, we discuss a generalized theory of electrical characteristics for amorphous semiconductor (or insulator) Schottky barriers, considering: (i) surface states, (ii) doping impurity states at a single energy level and (iii) energetically distributed bulk impurity states. We also consider a thin oxide layer (≈10 Å) between metal and semiconductor. We develop current versus applied potential characteristics considering the variation of the Fermi level very close to contact inside the semiconductor and decrease in barrier height due to the image force effect as well as potential fall on the oxide layer. Finally, we discuss the importance of each parameter, i.e. surface states, distributed impurity states, doping impurity states, thickness of oxide layer etc. on the log I versus applied potential characteristics. The present theory is also applicable for intimate contact, i.e. metal-semiconductor contact, crystalline material structures or for Schottky barriers in insulators or polymers.

Some comments on the bi(tri)-Hamiltonian structure of generalized AKNS and DNLS hierarchies

We give the correct prescriptions for the terms involving ∂ -1 xδ(x - y), in the Hamiltonian structures of the AKNS and DNLS systems, necessary for the Jacobi identities to hold. We establish that the sl(2) and sl(3) AKNS systems are tri-Hamiltonians and construct two compatible Hamiltonian structures for the sl(n) AKNS system. We give a method for the derivation of the recursion operator for the sl(n + 1) DNLS system, and apply it explicitly to the sl(2) case, showing that such a system is tri-Hamiltonian. © 1998 Elsevier Science B.V.

Generalized polarizabilities and electroexcitation of the nucleon

Generalized nucleon polarizabilities for virtual photons can be defined in terms of electroproduction cross sections as function of the 4-momentum transfer Q2. In particular, the sum of the generalized electric and magnetic polarizabilities ∑ = α + β and the spin polarizability γ can be expressed by virtual photon absorption cross sections integrated over the excitation energy. These quantities have been calculated within the framework of the recently developed unitary isobar model for pion photo- and electroproduction on the proton, which describes the available experimental data up to an excitation energy of about 1 GeV. Our results have been compared to the predictions of chiral perturbation theory. © 1999 Elsevier Science B.V. All rights reserved.

Extended Hierarchical Censored Production Rules (EHCPRs) system: An approach toward generalized knowledge representation

One common problem in all basic techniques of knowledge representation is the handling of the trade-off between precision of inferences and resource constraints, such as time and memory. Michalski and Winston (1986) suggested the Censored Production Rule (CPR) as an underlying representation and computational mechanism to enable logic based systems to exhibit variable precision in which certainty varies while specificity stays constant. As an extension of CPR, the Hierarchical Censored Production Rules (HCPRs) system of knowledge representation, proposed by Bharadwaj & Jain (1992), exhibits both variable certainty as well as variable specificity and offers mechanisms for handling the trade-off between the two. An HCPR has the form: Decision If(preconditions) Unless(censor) Generality(general_information) Specificity(specific_information). As an attempt towards evolving a generalized knowledge representation, an Extended Hierarchical Censored Production Rules (EHCPRs) system is suggested in this paper. With the inclusion of new operators, an Extended Hierarchical Censored Production Rule (EHCPR) takes the general form: Concept If (Preconditions) Unless (Exceptions) Generality (General-Concept) Specificity (Specific Concepts) Has_part (default: structural-parts) Has_property (default:characteristic-properties) Has_instance (instances). How semantic networks and frames are represented in terms of an EHCPRs is shown. Multiple inheritance, inheritance with and without cancellation, recognition with partial match, and a few default logic problems are shown to be tackled efficiently in the proposed system.

Composition for a class of generalized functions in Colombeau's theory

In Colombeau's theory, given an open subset Ω of ℝn, there is a differential algebra G(Ω) of generalized functions which contains in a natural way the space D′(Ω) of distributions as a vector subspace. There is also a simpler version of the algebra G,(Ω). Although this subalgebra does not contain, in canonical way, the space D′(Ω) is enough for most applications. This work is developed in the simplified generalized functions framework. In several applications it is necessary to compute higher intrinsic derivatives of generalized functions, and since these derivatives are multilinear maps, it is necessary to define the space of generalized functions in Banach spaces. In this article we introduce the composite function for a special class of generalized mappings (defined in open subsets of Banach spaces with values in Banach spaces) and we compute the higher intrinsic derivative of this composite function.

Generalized ladder operators for shape-invariant potentials

A general form for ladder operators is used to construct a method to solve bound-state Schrödinger equations. The characteristics of supersymmetry and shape invariance of the system are the start point of the approach. To show the elegance and the utility of the method we use it to obtain energy spectra and eigenfunctions for the one-dimensional harmonic oscillator and Morse potentials and for the radial harmonic oscillator and Coulomb potentials.

On the resolution of the generalized nonlinear complementarity problem

Minimization of a differentiable function subject to box constraints is proposed as a strategy to solve the generalized nonlinear complementarity problem (GNCP) defined on a polyhedral cone. It is not necessary to calculate projections that complicate and sometimes even disable the implementation of algorithms for solving these kinds of problems. Theoretical results that relate stationary points of the function that is minimized to the solutions of the GNCP are presented. Perturbations of the GNCP are also considered, and results are obtained related to the resolution of GNCPs with very general assumptions on the data. These theoretical results show that local methods for box-constrained optimization applied to the associated problem are efficient tools for solving the GNCP. Numerical experiments are presented that encourage the use of this approach.

Higher grading conformal affine Toda theory and (generalized) sine-Gordon/massive Thirring duality

Some properties of the higher grading integrable generalizations of the conformal affine Toda systems are studied. The fields associated to the non-zero grade generators are Dirac spinors. The effective action is written in terms of the Wess-Zumino-Novikov-Witten (WZNW) action associated to an affine Lie algebra, and an off-critical theory is obtained as the result of the spontaneous breakdown of the conformal symmetry. Moreover, the off-critical theory presents a remarkable equivalence between the Noether and topological currents of the model. Related to the off-critical model we define a real and local lagrangian provided some reality conditions are imposed on the fields of the model. This real action model is expected to describe the soliton sector of the original model, and turns out to be the master action from which we uncover the weak-strong phases described by (generalized) massive Thirring and sine-Gordon type models, respectively. The case of any (untwisted) affine Lie algebra furnished with the principal gradation is studied in some detail. The example of s^l(n) (n = 2, 3) is presented explicitly. © SISSA/ISAS 2003.

Synthesis and crystal phase evaluation of hydroxylapatite using the rietveld-maximum entropy method

Bioceramic systems based on hydroxylapatite (HAP) are an important class of bioactive materials that may promote bone regeneration. The aim of this research was to evaluate how the stoichiometry of HAP influences its microstructural properties when diagnosed using the combined Rietveld method and Maximum entropy method (MEM). The Rietveld Method (RM) is recognizably a powerful tool used to obtain structural and microstructural information of polycrystalline samples analyzed by x-ray diffraction. Latterly have combined the RM with the maximum entropy method (MEM), with the goal of improve structural refinement results. The MEM provides high resolution maps of electron density and their analysis leave the accurate localization of atoms inside of unit cell. Like that, cycles Rietveld-MEM allow an excellent structural refinement In this work, a hydroxylapatite sample obtained by emulsion method had its structure refined using one cycle Rietveld-MEM with x-ray diffraction data. The indices obtained in initial refinement was Rwp = 7.50%, Re = 6.56%, S - 1.14% e RB = 1.03%. After MEM refinement and electron densities maps analysis to correction of atomics positions, the news indicators of Rietveld refinement quality was Rwp = 7.35%, Re = 6.56%, S = 1.12% and RB = 0.75%. The excellent result obtained to RB shows the efficiency of MEM as auxiliary in the refinement of structure of hydroxylapatite by RM.

Born-infeld corrections to the entropy function of heterotic black holes

We use the black hole entropy function to study the effect of Born-Infeld terms on the entropy of extremal black holes in heterotic string theory in four dimensions. We find, that after adding a set of higher curvature terms to the effective action, attractor mechanism, works and Born-Infeld terms contribute to the stretching of near horizon geometry. In the α′ → 0 limit, the solutions of attractor equations for moduli, fields and the resulting entropy, are in conformity with the ones for standard two charge black holes.

Entropy variation in isothermal fluid flow considering real gas effects

The present paper concerns on the estimative of the pressure loss and entropy variation in an isothermal fluid flow, considering real gas effects. The 1D formulation is based on the isothermal compressibility module and on the thermal expansion coefficient in order to be applicable for both gas and liquid as pure substances. It is emphasized on the simple methodology description, which establishes a relationship between the formulation adopted for ideal gas and another considering real gas effects. A computational procedure has been developed, which can be used to determine the flow properties in duct with a variable area, where real gas behavior is significant. In order to obtain quantitative results, three virial coefficients for Helium equation of state are employed to determine the percentage difference in pressure and entropy obtained from different formulations. Results are presented graphically in the form of real gas correction factors, which can be applied to perfect gas calculations.

Quantum entanglement and information: The effect of entropy revisited

In non-extensive statistical mechanics [14], it is a nonsense statement to say that the entropy of a system is extensive (or not), without mentioning a law of composition of its elements. In this theory quantum correlations might be perceived through quantum information process. This article, that is an extension of recent work [4], is a comparative study between the entropies of Von Neumann and of Tsallis, with some implementations of the effect of entropy in quantum entanglement, important as a process for transmission of quantum information. We consider two factorized (Fock number) states, which interact through a beam splitter bilinear Hamiltonian with two entries. This comparison showed us that the entropies of Tsallis and Von Neumann behave differently depending on the reflectance of the beam splitter. © 2011 Academic Publications.

Charged Brownian particles: Kramers and Smoluchowski equations and the hydrothermodynamical picture

We consider a charged Brownian gas under the influence of external and non-uniform electric, magnetic and mechanical fields, immersed in a non-uniform bath temperature. With the collision time as an expansion parameter, we study the solution to the associated Kramers equation, including a linear reactive term. To the first order we obtain the asymptotic (overdamped) regime, governed by transport equations, namely: for the particle density, a Smoluchowski- reactive like equation; for the particle's momentum density, a generalized Ohm's-like equation; and for the particle's energy density, a MaxwellCattaneo-like equation. Defining a nonequilibrium temperature as the mean kinetic energy density, and introducing Boltzmann's entropy density via the one particle distribution function, we present a complete thermohydrodynamical picture for a charged Brownian gas. We probe the validity of the local equilibrium approximation, Onsager relations, variational principles associated to the entropy production, and apply our results to: carrier transport in semiconductors, hot carriers and Brownian motors. Finally, we outline a method to incorporate non-linear reactive kinetics and a mean field approach to interacting Brownian particles. © 2011 Elsevier B.V. All rights reserved.

A generalized Riemann- Stieltjes integral on time scales and discontinuous dynamical equations

This paper is concerned with a generalization of the Riemann- Stieltjes integral on time scales for deal with some aspects of discontinuous dynamic equations in which Riemann-Stieltjes integral does not works. © 2011 Academic Publications.