Performance of correlation functionals in ab initio chemisorption cluster-model calculations: Alkali metals on Si(111)

The performance of different correlation functionals has been tested for alkali metals, Li to Cs, interacting with cluster models simulating different active sites of the Si(111) surface. In all cases, the ab initio Hartree-Fock density has been obtained and used as a starting point. The electronic correlation energy is then introduced as an a posteriori correction to the Hartree-Fock energy using different correlation functionals. By making use of the ionic nature of the interaction and of different dissociation limits we have been able to prove that all functionals tested introduce the right correlation energy, although to a different extent. Hence, correlation functionals appear as an effective and easy way to introduce electronic correlation in the ab initio Hartree-Fock description of the chemisorption bond in complex systems where conventional configuration interaction techniques cannot be used. However, the calculated energies may differ by some tens of eV. Therefore, these methods can be employed to get a qualitative idea of how important correlation effects are, but they have some limitations if accurate binding energies are to be obtained.

Ab initio prediction of the infrared-absorption spectrum of the C2Cl radical

The three lowest (1(2)A('), 2(2)A('), and 1(2)A(')) potential-energy surfaces of the C2Cl radical, correlating at linear geometries with (2)Sigma(+) and (2)Pi states, have been studied ab initio using a large basis set and multireference configuration-interaction techniques. The electronic ground state is confirmed to be bent with a very low barrier to linearity, due to the strong nonadiabatic electronic interactions taking place in this system. The rovibronic energy levels of the (CCCl)-C-12-C-12-Cl-35 isotopomer and the absolute absorption intensities at a temperature of 5 K have been calculated, to an upper limit of 2000 cm(-1), using diabatic potential-energy and dipole moment surfaces and a recently developed variational method. The resulting vibronic states arise from a strong mixture of all the three electronic components and their assignments are intrinsically ambiguous. (c) 2005 American Institute of Physics.

Ab initio prediction of the infrared absorption spectrum of the C2Br radical

The first three electronic states (1(2)A', 2(2)A', 1(2)A '') of the C2Br radical, correlating at linear geometries with (2)Sigma(+) and (2)Pi states, have been studied ab initio, using Multi Reference Configuration Interaction techniques. The electronic ground state is found to have a bent equilibrium geometry, R-CC = 1.2621 angstrom, R-CBr = 1.7967 angstrom, < CCBr 156.1 degrees, with a very low barrier to linearity. Similarly to the valence isoelectronic radicals C2F and C2Cl, this anomalous behaviour is attributed to a strong three-state non-adiabatic electronic interaction. The Sigma, Pi(1/2), Pi(3/2) vibronic energy levels and their absolute infrared absorption intensities at a temperature of 5K have been calculated for the (CCBr)-C-12-C-12-Br-79 isotopomer, to an upper limit of 2000 cm(-1), using ab initio diabatic potential energy and dipole moment surfaces and a recently developed variational method.

Mouse movements of motion-impaired users: a submovement analysis

Understanding human movement is key to improving input devices and interaction techniques. This paper presents a study of mouse movements of motion-impaired users, with an aim to gaining a better understanding of impaired movement. The cursor trajectories of six motion-impaired users and three able-bodied users are studied according to their submovement structure. Several aspects of the movement are studied, including the frequency and duration of pauses between submovements, verification times, the number of submovements, the peak speed of submovements and the accuracy of submovements in two-dimensions. Results include findings that some motion-impaired users pause more often and for longer than able-bodied users, require up to five times more submovements to complete the same task, and exhibit a correlation between error and peak submovement speed that does not exist for able-bodied users.

Recorte volumétrico usando técnicas de interação 2D e 3D

A visualização de conjuntos de dados volumétricos é comum em diversas áreas de aplicação e há já alguns anos os diversos aspectos envolvidos nessas técnicas vêm sendo pesquisados. No entanto, apesar dos avanços das técnicas de visualização de volumes, a interação com grandes volumes de dados ainda apresenta desafios devido a questões de percepção (ou isolamento) de estruturas internas e desempenho computacional. O suporte do hardware gráfico para visualização baseada em texturas permite o desenvolvimento de técnicas eficientes de rendering que podem ser combinadas com ferramentas de recorte interativas para possibilitar a inspeção de conjuntos de dados tridimensionais. Muitos estudos abordam a otimização do desempenho de ferramentas de recorte, mas muito poucos tratam das metáforas de interação utilizadas por essas ferramentas. O objetivo deste trabalho é desenvolver ferramentas interativas, intuitivas e fáceis de usar para o recorte de imagens volumétricas. Inicialmente, é apresentado um estudo sobre as principais técnicas de visualização direta de volumes e como é feita a exploração desses volumes utilizando-se recorte volumétrico. Nesse estudo é identificada a solução que melhor se enquadra no presente trabalho para garantir a interatividade necessária. Após, são apresentadas diversas técnicas de interação existentes, suas metáforas e taxonomias, para determinar as possíveis técnicas de interação mais fáceis de serem utilizadas por ferramentas de recorte. A partir desse embasamento, este trabalho apresenta o desenvolvimento de três ferramentas de recorte genéricas implementadas usando-se duas metáforas de interação distintas que são freqüentemente utilizadas por usuários de aplicativos 3D: apontador virtual e mão virtual. A taxa de interação dessas ferramentas é obtida através de programas de fragmentos especiais executados diretamente no hardware gráfico. Estes programas especificam regiões dentro do volume a serem descartadas durante o rendering, com base em predicados geométricos. Primeiramente, o desempenho, precisão e preferência (por parte dos usuários) das ferramentas de recorte volumétrico são avaliados para comparar as metáforas de interação empregadas. Após, é avaliada a interação utilizando-se diferentes dispositivos de entrada para a manipulação do volume e ferramentas. A utilização das duas mãos ao mesmo tempo para essa manipulação também é testada. Os resultados destes experimentos de avaliação são apresentados e discutidos.

tCAD: a 3D modeling application on a depth enhanced tabletop computer

Tabletop computers featuring multi-touch input and object tracking are a common platform for research on Tangible User Interfaces (also known as Tangible Interaction). However, such systems are confined to sensing activity on the tabletop surface, disregarding the rich and relatively unexplored interaction canvas above the tabletop. This dissertation contributes with tCAD, a 3D modeling tool combining fiducial marker tracking, finger tracking and depth sensing in a single system. This dissertation presents the technical details of how these features were integrated, attesting to its viability through the design, development and early evaluation of the tCAD application. A key aspect of this work is a description of the interaction techniques enabled by merging tracked objects with direct user input on and above a table surface.

CloudRoom: una plataforma universitaria social, semántica y ubicua

Estamos viviendo la era de la Internetificación. A día de hoy, las conexiones a Internet se asumen presentes en nuestro entorno como una necesidad más. La Web, se ha convertido en un lugar de generación de contenido por los usuarios. Una información generada, que sobrepasa la idea con la que surgió esta, ya que en la mayoría de casos, su contenido no se ha diseñado más que para ser consumido por humanos, y no por máquinas. Esto supone un cambio de mentalidad en la forma en que diseñamos sistemas capaces de soportar una carga computacional y de almacenamiento que crece sin un fin aparente. Al mismo tiempo, vivimos un momento de crisis de la educación superior: los altos costes de una educación de calidad suponen una amenaza para el mundo académico. Mediante el uso de la tecnología, se puede lograr un incremento de la productividad, y una reducción en dichos costes en un campo, en el que apenas se ha avanzado desde el Renacimiento. En CloudRoom se ha diseñado una plataforma MOOC con una arquitectura ajustada a las últimas convenciones en Cloud Computing, que implica el uso de Servicios REST, bases de datos NoSQL, y que hace uso de las últimas recomendaciones del W3C en materia de desarrollo web y Linked Data. Para su construcción, se ha hecho uso de métodos ágiles de Ingeniería del Software, técnicas de Interacción Persona-Ordenador, y tecnologías de última generación como Neo4j, Redis, Node.js, AngularJS, Bootstrap, HTML5, CSS3 o Amazon Web Services. Se ha realizado un trabajo integral de Ingeniería Informática, combinando prácticamente la totalidad de aquellas áreas de conocimiento fundamentales en Informática. En definitiva se han ideado las bases de un sistema distribuido robusto, mantenible, con características sociales y semánticas, que puede ser ejecutado en múltiples dispositivos, y que es capaz de responder ante millones de usuarios. We are living through an age of Internetification. Nowadays, Internet connections are a utility whose presence one can simply assume. The web has become a place of generation of content by users. The information generated surpasses the notion with which the World Wide Web emerged because, in most cases, this content has been designed to be consumed by humans and not by machines. This fact implies a change of mindset in the way that we design systems; these systems should be able to support a computational and storage capacity that apparently grows endlessly. At the same time, our education system is in a state of crisis: the high costs of high-quality education threaten the academic world. With the use of technology, we could achieve an increase of productivity and quality, and a reduction of these costs in this field, which has remained largely unchanged since the Renaissance. In CloudRoom, a MOOC platform has been designed with an architecture that satisfies the last conventions on Cloud Computing; which involves the use of REST services, NoSQL databases, and uses the last recommendations from W3C in terms of web development and Linked Data. For its building process, agile methods of Software Engineering, Human-Computer Interaction techniques, and state of the art technologies such as Neo4j, Redis, Node.js, AngularJS, Bootstrap, HTML5, CSS3 or Amazon Web Services have been used. Furthermore, a comprehensive Informatics Engineering work has been performed, by combining virtually all of the areas of knowledge in Computer Science. Summarizing, the pillars of a robust, maintainable, and distributed system have been devised; a system with social and semantic capabilities, which runs in multiple devices, and scales to millions of users.

Aprendizaje colaborativo en enseñanza a distancia: entorno genérico para configurar, realizar y analizar actividades en grupo

En esta tesis se ha profundizado en el estudio y desarrollo de modelos de soporte para el aprendizaje colaborativo a distancia, que ha permitido proponer una arquitectura fundamentada en los principios del paradigma CSCL (Computer Supported Collaborative Learning). La arquitectura propuesta aborda un tipo de problema concreto que requiere el uso de técnicas derivadas del Trabajo Colaborativo, la Inteligencia Artificial, Interfaces de Usuario así como ideas tomadas de la Pedagogía y la Psicología. Se ha diseñado una solución completa, abierta y genérica. La arquitectura aprovecha las nuevas tecnologías para lograr un sistema efectivo de apoyo a la educación a distancia. Está organizada en cuatro niveles: el de Configuración, el de Experiencia, el de Organización y el de Análisis. A partir de ella se ha implementado un sistema llamado DEGREE. En DEGREE, cada uno de los niveles de la arquitectura da lugar a un subsistema independiente pero relacionado con los otros. La aplicación saca partido del uso de espacios de trabajo estructurados. El subsistema Configurador de Experiencias permite definir los elementos de un espacio de trabajo y una experiencia y adaptarlos a cada tipo de usuario. El subsistema Manejador de Experiencias recoge las contribuciones de los usuarios para construir una solución conjunta de un problema. Las intervenciones de los alumnos se estructuran basándose en un grafo conversacional genérico. Además, se registran todas las acciones de los usuarios para representar explícitamente el proceso completo que lleva a la solución. Estos datos también se almacenan en una memoria común que constituye el subsistema llamado Memoria Organizativa de Experiencias. El subsistema Analizador estudia las intervenciones de los usuarios. Este análisis permite inferir conclusiones sobre la forma en que trabajan los grupos y sus actitudes frente a la colaboración, teniendo en cuenta además el conocimiento subjetivo del observador. El proceso de desarrollo en paralelo de la arquitectura y el sistema ha seguido un ciclo de refinamiento en cinco fases con sucesivas etapas de prototipado y evaluación formativa. Cada fase de este proceso se ha realizado con usuarios reales y se han considerado las opiniones de los usuarios para mejorar las funcionalidades de la arquitectura así como la interfaz del sistema. Esta aproximación ha permitido, además, comprobar la utilidad práctica y la validez de las propuestas que sustentan este trabajo.---ABSTRACT---In this thesis, we have studied in depth the development of support models for distance collaborative learning and subsequently devised an architecture based on the Computer Supported Collaborative Learning paradigm principles. The proposed architecture addresses a specific problem: coordinating groups of students to perform collaborative distance learning activities. Our approach uses Cooperative Work, Artificial Intelligence and Human-Computer Interaction techniques as well as some ideas from the fields of Pedagogy and Psychology. We have designed a complete, open and generic solution. Our architecture exploits the new information technologies to achieve an effective system for education purposes. It is organised into four levels: Configuration, Experience, Organisation and Reflection. This model has been implemented into a system called DEGREE. In DEGREE, each level of the architecture gives rise to an independent subsystem related to the other ones. The application benefits from the use of shared structured workspaces. The configuration subsystem allows customising the elements that define an experience and a workspace. The experience subsystem gathers the users' contributions to build joint solutions to a given problem. The students' interventions build up a structure based on a generic conversation graph. Moreover, all user actions are registered in order to represent explicitly the complete process for reaching the group solution. Those data are also stored into a common memory, which constitutes the organisation subsystem. The user interventions are studied by the reflection subsystem. This analysis allows us inferring conclusions about the way in which the group works and its attitudes towards collaboration. The inference process takes into account the observer's subjective knowledge. The process of developing both the architecture and the system in parallel has run through a five-pass cycle involving successive stages of prototyping and formative evaluation. At each stage of that process, we have considered the users' feedback for improving the architecture's functionalities as well as the system interface. This approach has allowed us to prove the usability and validity of our proposal.

Mobile note taking:investigating the efficacy of mobile text entry

When designing interaction techniques for mobile devices we must ensure users are able to safely navigate through their physical environment while interacting with their mobile device. Non-speech audio has proven effective at improving interaction on mobile devices by allowing users to maintain visual focus on environmental navigation while presenting information to them via their audio channel. The research described here builds on this to create an audio-enhanced single-stroke-based text entry facility that demands as little visual resource as possible. An evaluation of the system demonstrated that users were more aware of their errors when dynamically guided by audio-feedback. The study also highlighted the effect of handwriting style and mobility on text entry; designers of handwriting recognizers and of applications involving mobile note taking can use this fundamental knowledge to further develop their systems to better support the mobility of mobile text entry.

A Visual Analytics Approach to Comparing Cohorts of Event Sequences

Sequences of timestamped events are currently being generated across nearly every domain of data analytics, from e-commerce web logging to electronic health records used by doctors and medical researchers. Every day, this data type is reviewed by humans who apply statistical tests, hoping to learn everything they can about how these processes work, why they break, and how they can be improved upon. To further uncover how these processes work the way they do, researchers often compare two groups, or cohorts, of event sequences to find the differences and similarities between outcomes and processes. With temporal event sequence data, this task is complex because of the variety of ways single events and sequences of events can differ between the two cohorts of records: the structure of the event sequences (e.g., event order, co-occurring events, or frequencies of events), the attributes about the events and records (e.g., gender of a patient), or metrics about the timestamps themselves (e.g., duration of an event). Running statistical tests to cover all these cases and determining which results are significant becomes cumbersome. Current visual analytics tools for comparing groups of event sequences emphasize a purely statistical or purely visual approach for comparison. Visual analytics tools leverage humans' ability to easily see patterns and anomalies that they were not expecting, but is limited by uncertainty in findings. Statistical tools emphasize finding significant differences in the data, but often requires researchers have a concrete question and doesn't facilitate more general exploration of the data. Combining visual analytics tools with statistical methods leverages the benefits of both approaches for quicker and easier insight discovery. Integrating statistics into a visualization tool presents many challenges on the frontend (e.g., displaying the results of many different metrics concisely) and in the backend (e.g., scalability challenges with running various metrics on multi-dimensional data at once). I begin by exploring the problem of comparing cohorts of event sequences and understanding the questions that analysts commonly ask in this task. From there, I demonstrate that combining automated statistics with an interactive user interface amplifies the benefits of both types of tools, thereby enabling analysts to conduct quicker and easier data exploration, hypothesis generation, and insight discovery. The direct contributions of this dissertation are: (1) a taxonomy of metrics for comparing cohorts of temporal event sequences, (2) a statistical framework for exploratory data analysis with a method I refer to as high-volume hypothesis testing (HVHT), (3) a family of visualizations and guidelines for interaction techniques that are useful for understanding and parsing the results, and (4) a user study, five long-term case studies, and five short-term case studies which demonstrate the utility and impact of these methods in various domains: four in the medical domain, one in web log analysis, two in education, and one each in social networks, sports analytics, and security. My dissertation contributes an understanding of how cohorts of temporal event sequences are commonly compared and the difficulties associated with applying and parsing the results of these metrics. It also contributes a set of visualizations, algorithms, and design guidelines for balancing automated statistics with user-driven analysis to guide users to significant, distinguishing features between cohorts. This work opens avenues for future research in comparing two or more groups of temporal event sequences, opening traditional machine learning and data mining techniques to user interaction, and extending the principles found in this dissertation to data types beyond temporal event sequences.

Investigations of Optical Interaction Processes in Certain Photonic Materials Using Z-scan and Thermal Lens Techniques

International School of Photonics, Cochin University of Science and Technology

Useful computer vision techniques for human-robot interaction

[ES]This paper describes some simple but useful computer vision techniques for human-robot interaction. First, an omnidirectional camera setting is described that can detect people in the surroundings of the robot, giving their angular positions and a rough estimate of the distance. The device can be easily built with inexpensive components. Second, we comment on a color-based face detection technique that can alleviate skin-color false positives. Third, a simple head nod and shake detector is described, suitable for detecting affirmative/negative, approval/dissaproval, understanding/disbelief head gestures.

Diagnostic techniques for EHD and MHD interaction

The impact of plasma technologies is growing both in the academic and in the industrial fields. Nowadays, a great interest is focused in plasma applications in aeronautics and astronautics domains. Plasma actuators based on the Magneto-Hydro-Dynamic (MHD) and Electro- Hydro-Dynamic (EHD) interactions are potentially able to suitably modify the fluid-dynamics characteristics around a flying body without utilizing moving parts. This could lead to the control of an aircraft with negligible response time, more reliability and improvements of the performance. In order to study the aforementioned interactions, a series of experiments and a wide number of diagnostic techniques have been utilized. The EHD interaction, realized by means of a Dielectric Barrier Discharge (DBD) actuator, and its impact on the boundary layer have been evaluated by means of two different experiments. In the first one a three phase multi-electrode flat panel actuator is used. Different external flow velocities (from 1 to 20m/s) and different values of the supplied voltage and frequency have been considered. Moreover a change of the phase sequence has been done to verify the influence of the electric field existing between successive phases. Measurements of the induced speed had shown the effect of the supply voltage and the frequency, and the phase order in the momentum transfer phenomenon. Gains in velocity, inside the boundary layer, of about 5m/s have been obtained. Spectroscopic measurements allowed to determine the rotational and the vibrational temperature of the plasma which lie in the range of 320 ÷ 440°K and of 3000 ÷ 3900°K respectively. A deviation from thermodynamic equilibrium had been found. The second EHD experiment is realized on a single electrode pair DBD actuator driven by nano-pulses superimposed to a DC or an AC bias. This new supply system separates the plasma formation mechanism from the acceleration action on the fluid, leading to an higher degree of the control of the process. Both the voltage and the frequency of the nano-pulses and the amplitude and the waveform of the bias have been varied during the experiment. Plasma jets and vortex behavior had been observed by means of fast Schlieren imaging. This allowed a deeper understanding of the EHD interaction process. A velocity increase in the boundary layer of about 2m/s had been measured. Thrust measurements have been performed by means of a scales and compared with experimental data reported in the literature. For similar voltage amplitudes thrust larger than those of the literature, had been observed. Surface charge measurements led to realize a modified DBD actuator able to obtain similar performances when compared with that of other experiments. However in this case a DC bias replacing the AC bias had been used. MHD interaction experiments had been carried out in a hypersonic wind tunnel in argon with a flow of Mach 6. Before the MHD experiments a thermal, fluid-dynamic and plasma characterization of the hypersonic argon plasma flow have been done. The electron temperature and the electron number density had been determined by means of emission spectroscopy and microwave absorption measurements. A deviation from thermodynamic equilibrium had been observed. The electron number density showed to be frozen at the stagnation region condition in the expansion through the nozzle. MHD experiments have been performed using two axial symmetric test bodies. Similar magnetic configurations were used. Permanent magnets inserted into the test body allowed to generate inside the plasma azimuthal currents around the conical shape of the body. These Faraday currents are responsible of the MHD body force which acts against the flow. The MHD interaction process has been observed by means of fast imaging, pressure and electrical measurements. Images showed bright rings due to the Faraday currents heating and exciting the plasma particles. Pressure measurements showed increases of the pressure in the regions where the MHD interaction is large. The pressure is 10 to 15% larger than when the MHD interaction process is silent. Finally by means of electrostatic probes mounted flush on the test body lateral surface Hall fields of about 500V/m had been measured. These results have been used for the validation of a numerical MHD code.

Interaction of fine particles and nanoparticles with red blood cells visualized with advanced microscopic techniques

So far, little is known about the interaction of nanoparticles with lung cells, the entering of nanoparticles, and their transport through the blood stream to other organs. The entering and localization of different nanoparticles consisting of differing materials and of different charges were studied in human red blood cells. As these cells do not have any phagocytic receptors on their surface, and no actinmyosin system, we chose them as a model for nonphagocytic cells to study how nanoparticles penetrate cell membranes. We combined different microscopic techniques to visualize fine and nanoparticles in red blood cells: (I) fluorescent particles were analyzed by laser scanning microscopy combined with digital image restoration, (II) gold particles were analyzed by conventional transmission electron microscopy and energy filtering transmission electron microscopy, and (III) titanium dioxide particles were analyzed by energy filtering transmission electron microscopy. By using these differing microscopic techniques we were able to visualize and detect particles < or = 0.2 microm and nanoparticles in red blood cells. We found that the surface charge and the material of the particles did not influence their entering. These results suggest that particles may penetrate the red blood cell membrane by a still unknown mechanism different from phagocytosis and endocytosis.

Experimental characterization of cement–bentonite interaction using core infiltration techniques and 4D computed tomography

Deep geological storage of radioactive waste foresees cementitious materials as reinforcement of tunnels and as backfill. Bentonite is proposed to enclose spent fuel drums, and as drift seals. The emplacement of cementitious material next to clay material generates an enormous chemical gradient in pore water composition that drives diffusive solute transport. Laboratory studies and reactive transport modeling predict significant mineral alteration at and near interfaces, mainly resulting in a decrease of porosity in bentonite. The goal of this project is to characterize and quantify the cement/bentonite skin effects spatially and temporally in laboratory experiments. A newly developed mobile X-ray transparent core infiltration device was used, which allows performing X-ray computed tomography (CT) periodically without interrupting a running experiment. A pre-saturated cylindrical MX-80 bentonite sample (1920 kg/m3 average wet density) is subjected to a confining pressure as a constant total pressure boundary condition. The infiltration of a hyperalkaline (pH 13.4), artificial OPC (ordinary Portland cement) pore water into the bentonite plug alters the mineral assemblage over time as an advancing reaction front. The related changes in X-ray attenuation values are related to changes in phase densities, porosity and local bulk density and are tracked over time periodically by non-destructive CT scans.