From transistor to trapped-ion computers for quantum chemistry

Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology.

Scenario Cluster Lagrangian Decomposition in two stage stochastic mixed 0-1 optimization

In this paper we introduce four scenario Cluster based Lagrangian Decomposition (CLD) procedures for obtaining strong lower bounds to the (optimal) solution value of two-stage stochastic mixed 0-1 problems. At each iteration of the Lagrangian based procedures, the traditional aim consists of obtaining the solution value of the corresponding Lagrangian dual via solving scenario submodels once the nonanticipativity constraints have been dualized. Instead of considering a splitting variable representation over the set of scenarios, we propose to decompose the model into a set of scenario clusters. We compare the computational performance of the four Lagrange multiplier updating procedures, namely the Subgradient Method, the Volume Algorithm, the Progressive Hedging Algorithm and the Dynamic Constrained Cutting Plane scheme for different numbers of scenario clusters and different dimensions of the original problem. Our computational experience shows that the CLD bound and its computational effort depend on the number of scenario clusters to consider. In any case, our results show that the CLD procedures outperform the traditional LD scheme for single scenarios both in the quality of the bounds and computational effort. All the procedures have been implemented in a C++ experimental code. A broad computational experience is reported on a test of randomly generated instances by using the MIP solvers COIN-OR and CPLEX for the auxiliary mixed 0-1 cluster submodels, this last solver within the open source engine COIN-OR. We also give computational evidence of the model tightening effect that the preprocessing techniques, cut generation and appending and parallel computing tools have in stochastic integer optimization. Finally, we have observed that the plain use of both solvers does not provide the optimal solution of the instances included in the testbed with which we have experimented but for two toy instances in affordable elapsed time. On the other hand the proposed procedures provide strong lower bounds (or the same solution value) in a considerably shorter elapsed time for the quasi-optimal solution obtained by other means for the original stochastic problem.

Generating cluster submodels from a multistage stochastic mixed integer optimization model using break stage

We present a scheme to generate clusters submodels with stage ordering from a (symmetric or a nonsymmetric one) multistage stochastic mixed integer optimization model using break stage. We consider a stochastic model in compact representation and MPS format with a known scenario tree. The cluster submodels are built by storing first the 0-1 the variables, stage by stage, and then the continuous ones, also stage by stage. A C++ experimental code has been implemented for reordering the stochastic model as well as the cluster decomposition after the relaxation of the non-anticipativiy constraints until the so-called breakstage. The computational experience shows better performance of the stage ordering in terms of elapsed time in a randomly generated testbed of multistage stochastic mixed integer problems.

Cluster analisiaren aplikazio bat ekonomian Donostiako auzoen ikerketa

Lan honekin Donostiako bizitza kalitatea ikertu nahi dute, hau da etxebizitzetako bizilagunen eta etxebizitzen egitura eta erabileraren arteko erlazio posiblea. Biztanle mota, etxebizitza mota eta Donostiako eremu homogeneoen arteko lotura bilatzen saiatuko dira, Aldagai Anitzeko Analisia, batez ere Osagai Nagusizko Analisia, erabiliz aldagai kopurua murrizteko eta faktore edo osagai gutxitan aldagaien informazio gehiena jasotzeko. Jarraian, Cluster aplikatuko dute auzo homogeneoen taldeak osatzeko.

Estrategias de Marketing para la gestión público-privada del comercio de Guipúzcoa. Un modelo basado en el análisis cluster.

Este artículo trata sobre el desarrollo de áreas comerciales en los alrededores de las ciudades y de cómo el centro urbano ha ido perdiendo atractivo comercial. Esta situación, común en la mayor parte de los países de nuestro entorno, plantea importantes problemas para el comercio tradicional de centro ciudad, que ve como gran parte de sus clientes optan por la oferta de la periferia, con la siguiente fuga de ingresos.

Black Holes, Cosmological Solutions, Future Singularities, and Their Thermodynamical Properties in Modified Gravity Theorie

54 p.

Role of G protein coupled inwardly rectifier K+ channels (GIRK) on the neurobiology depression

353 págs.

Development of new applications of inductively coupled plasma mass spectrometry (ICP-MS) hyphenated with different sample introduction systems

225 p. : il. Texto en español con conclusiones en inglés

Towards a standard methodology to evaluate internal cluster validity indices

The evaluation and comparison of internal cluster validity indices is a critical problem in the clustering area. The methodology used in most of the evaluations assumes that the clustering algorithms work correctly. We propose an alternative methodology that does not make this often false assumption. We compared 7 internal cluster validity indices with both methodologies and concluded that the results obtained with the proposed methodology are more representative of the actual capabilities of the compared indices.

Orígenes, elementos determinantes y resultados de un exitoso proceso de colaboración entre competidores y otros agentes: el cluster de la Alta Cocina Vasca

[ES] El País Vasco es internacionalmente reconocido por su gastronomía y sus grandes cocineros; de hecho, es el territorio del mundo con más estrellas Michelin por kilómetro cuadrado. Esta notoriedad e imagen repercuten muy positivamente en todo el sector gastronómico y en la imagen y proyección turística del País Vasco y se ha logrado gracias a la labor sostenida de un grupo inicial de cocineros, a los que siguieron otros, que realizan importantes esfuerzos de colaboración, sin dejar de competir entre ellos (tratándose de un claro ejemplo de coopetition). El análisis de la relación entre estos grandes cocineros vascos y su entorno, permite identificar un cluster que actualmente se encuentra en fase de madurez con un futuro esperanzador y que ha arrojado importantes beneficios al sector, a cada uno de sus integrantes y a la región en su conjunto muy especialmente en términos de innovación, notoriedad y reputación. Para la realización de este trabajo se ha utilizado, además de la revisión bibliográfica y documental pertinente, una metodología cualitativa, consistente en la realización de entrevistas en profundidad a los siete cocineros fundadores y patronos del Basque Culinary Center (primera Facultad Universitaria de Estudios Gastronómicos de Europa, dependiente de la Universidad de Mondragón). El trabajo es uno de los frutos extraídos de un contrato de colaboración entre el Instituto de Economía Aplicada a la empresa de la UPV/EHU e Innobasque (Agencia Vasca para la Innovación), en el que esta última fijó tanto los objetivos de la investigación como la metodología a utilizar.

Mass spectrometry coupled to imaging techniques: The better the view the greater the challenge

These are definitively exciting times for membrane lipid researchers. Once considered just as the cell membrane building blocks, the important role these lipids play is steadily being acknowledged. The improvement occurred in mass spectrometry techniques (MS) allows the establishment of the precise lipid composition of biological extracts. However, to fully understand the biological function of each individual lipid species, we need to know its spatial distribution and dynamics. In the past 10 years, the field has experienced a profound revolution thanks to the development of MS-based techniques allowing lipid imaging (MSI). Images reveal and verify what many lipid researchers had already shown by different means, but none as convincing as an image: each cell type presents a specific lipid composition, which is highly sensitive to its physiological and pathological state. While these techniques will help to place membrane lipids in the position they deserve, they also open the black box containing all the unknown regulatory mechanisms accounting for such tailored lipid composition. Thus, these results urges to different disciplines to redefine their paradigm of study by including the complexity revealed by the MSI techniques.

Pata contractions and coupled type fixed points

A new coupled fixed point theorem related to the Pata contraction for mappings having the mixed monotone property in partially ordered complete metric spaces is established. It is shown that the coupled fixed point can be unique under some extra suitable conditions involving mid point lower or upper bound properties. Also the corresponding convergence rate is estimated when the iterates of our function converge to its coupled fixed point.