Descripción: Fil:Eguia, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.

Descripción: An information theory description of finite systems explicitly evolving in time is presented. We impose a MaxEnt variational principle on the Shannon entropy at a given time while the constraints are set at a former time. The resulting density matrix contains explicit time odd components in the form of collective flows. As a specific application we consider the dynamics of the expansion in connection with heavy ion experiments. Lattice gas and classical molecular dynamics simulations are shown. © 2007 American Institute of Physics.

Descripción: Sviluppo e Studi Superior! in Sardegna (CRS4). The geometries, interaction energies, and harmonic vibrational frequencies of water clusters (with up to 8 molecules) have been studied using density functional theory (DFT) at the gradient corrected level. The water monomer and water dimer calculations have been used as benchmarks to investigate different choices for basis sets and density functionals. Our results for larger clusters agree with both available high-level ab initio calculations and experimental information. The calculations of the vibrational frequencies and IR absorption intensities for the larger clusters, for which no other reliable quantum-chemical calculation is available, are presented to facilitate the frequency assignment of experimental spectra.

Descripción: Statistical complexity measures (SCM) are the composition of two ingredients: (i) entropies and (ii) distances in probability-space. In consequence, SCMs provide a simultaneous quantification of the randomness and the correlational structures present in the system under study. We address in this review important topics underlying the SCM structure, viz., (a) a good choice of probability metric space and (b) how to assess the best distance-choice, which in this context is called a "disequilibrium" and is denoted with the letter Q. Q, indeed the crucial SCM ingredient, is cast in terms of an associated distance D. Since out input data consists of time-series, we also discuss the best way of extracting from the time series a probability distribution P. As an illustration, we show just how these issues affect the description of the classical limit of quantum mechanics. © 2011 by the authors; licensee MDPI, Basel, Switzerland.

Descripción: This work describes simple decompositions of the energy of molecular systems according to schemes that partition the three-dimensional space. The components of those decompositions depend on one and two atomic domains thus providing a meaningful chemical information about the nature of different bondings among the atoms which compose the system. Our algorithms can be applied at any level of theory (correlated or uncorrelated wave functions). The results reported here, obtained at the Hartree-Fock level in selected molecules, show a good agreement with the chemical picture of molecules and require a low computational cost in comparison with other previously reported decompositions.

Descripción: Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work. © 2013 AIP Publishing LLC.

Descripción: We present a new technique suitable for a detailed comparison between solar dynamo models and observations. The method is based on the technique of dynamo spectroscopy proposed by Hoyng & Schutgens (1995) and bi-orthogonal decomposition of solar data. This decomposition provides a representation of the mean and fluctuating components of the flows, yielding relevant information for the comparison. To illustrate the method, we use a simple kinematic dynamo model of the solar cycle. Irregularities are introduced in the evolution of the magnetic fields modeling the turbulent behavior of the solar convective region with a random perturbation on the external source for the poloidal field. After fine tuning the parameters of the model we obtain solar like solutions displaying a magnetic cycle of 22 years, with fluctuations in its period and amplitude. In addition, the model generates Maunder-like events with a time span of 60-100 years.

Descripción: Traditionally, on-line problems have been studied under the assumption that there is a unique sequence of requests that must be served. This approach is common to most general models of on-line computation, such as Metrical Task Systems. However, there exist on-line problems in which the requests are organized in more than one independent thread. In this more general framework, at every moment the first unserved request of each thread is available. Therefore, apart from deciding how to serve a request, at each stage it is necessary to decide which request to serve among several possibilities. In this paper we introduce Multi-threaded Metrical Task Systems, that is, the generalization of Metrical Task Systems to the case in which there are many threads of tasks. We study the problem from a competitive analysis point of view, proving lower and upper bounds on the competitiveness of on-line algorithms. We consider finite and infinite sequences of tasks, as well as deterministic and randomized algorithms. In this work we present the first steps towards a more general framework for on-line problems which is not restricted to a sequential flow of information. © 2006 Elsevier B.V. All rights reserved.

Descripción: Background: Alzheimer's disease (AD) is characterized by a neurodegenerative progression that alters cognition. On a phenotypical level, cognition is evaluated by means of the MiniMental State Examination (MMSE) and the post-morten examination of Neurofibrillary Tangle count (NFT) helps to confirm an AD diagnostic. The MMSE evaluates different aspects of cognition including orientation, short-term memory (retention and recall), attention and language. As there is a normal cognitive decline with aging, and death is the final state on which NFT can be counted, the identification of brain gene expression biomarkers from these phenotypical measures has been elusive. Methodology/Principal Findings: We have reanalysed a microarray dataset contributed in 2004 by Blalock et al. of 31 samples corresponding to hippocampus gene expression from 22 AD subjects of varying degree of severity and 9 controls. Instead of only relying on correlations of gene expression with the associated MMSE and NFT measures, and by using modern bioinformatics methods based on information theory and combinatorial optimization, we uncovered a 1,372-probe gene expression signature that presents a high-consensus with established markers of progression in AD. The signature reveals alterations in calcium, insulin, phosphatidylinositol and wnt-signalling. Among the most correlated gene probes with AD severity we found those linked to synaptic function, neurofilament bundle assembly and neuronal plasticity. Conclusions/Significance: A transcription factors analysis of 1,372-probe signature reveals significant associations with the EGR/KROX family of proteins, MAZ, and E2F1. The gene homologous of EGR1, zif268, Egr-1 or Zenk, together with other members of the EGR family, are consolidating a key role in the neuronal plasticity in the brain. These results indicate a degree of commonality between putative genes involved in AD and prion-induced neurodegenerative processes that warrants further investigation. © 2010 Go ́mez Ravetti et al.

Descripción: We propose a new data structure for manipulating graphs, called h-graph, which is particularly suited for designing dynamic algorithms. The structure itself is simple, consisting basically of a triple of elements, for each vertex of the graph. The overall size of all triples is O(n+m), for a graph with n vertices and m edges. We describe algorithms for performing the basic operations related to dynamic applications, as insertions and deletions of vertices or edges, and adjacency queries. The data structure employs a technique first described by Chiba and Nishizeki [Chiba, Nishizeki, Arboricity and subgraph listing algorithms, SIAM J. Comput. 14 (1) (1985) 210223], and relies on the arboricity of graphs. Using the proposed data structure, we describe several dynamic algorithms for solving problems as listing the cliques of a given size, recognizing diamond-free graphs, and finding simple, simplicial and dominated vertices. These algorithms are the first of their kind to be proposed in the literature. In fact, the dynamic algorithms for the above problems lead directly to new static algorithms, and using the data structure we also design new static algorithms for the problems of counting subgraphs of size 4, recognizing cop-win graphs and recognizing strongly chordal graphs. The complexities of all of the proposed static algorithms improve over the complexities of the so far existing algorithms, for graphs of low arboricity. In addition, for the problems of counting subgraphs of size 4 and recognizing diamond-free graphs, the improvement is general. © 2011 Elsevier B.V. All rights reserved.