Integration of reliable algorithms into modeling software

In this note we discuss strategies that would enhance modern modeling and simulation software (MSS) with reliable routines using validated data types, controlled rounding, algorithmic differentiation and interval equation or initial value problem solver. Several target systems are highlighted. In stochastic traffic modeling, the computation of workload distributions plays a prominent role since they influence the quality of service parameters. INoWaTIV is a workload analysis tool that uses two different techniques: the polynomial factorization approach and the Wiener-Hopf factorization to determine the work-load distributions of GI/GI/1 and SMP/GI/1 service systems accurately. Two extensions of a multibody modeling and simulation software were developed to model kinematic and dynamic properties of multibody systems in a validated way. Furthermore, an interface was created that allows the computation of convex hulls and reliable lower bounds for the distances between subpav-ing-encoded objects constructed with SIVIA (Set Inverter Via Interval Analysis)

An Assessment of PIER Electric Grid Research 2003-2014 White Paper

This white paper describes the circumstances in California around the turn of the 21st century that led the California Energy Commission (CEC) to direct additional Public Interest Energy Research funds to address critical electric grid issues, especially those arising from integrating high penetrations of variable renewable generation with the electric grid. It contains an assessment of the beneficial science and technology advances of the resultant portfolio of electric grid research projects administered under the direction of the CEC by a competitively selected contractor, the University of California’s California Institute for Energy and the Environment, from 2003-2014

Software development by abstract behavioural specification

The development process of any software has become extremely important not just in the IT industry, but in almost every business or domain of research. The effort in making this process quick, efficient, reliable and automated has constantly evolved into a flow that delivers software incrementally based on both the developer's best skills and the end user's feedback. Software modeling and modeling languages have the purpose of facilitating product development by designing correct and reliable applications. The concurrency model of the Abstract Behavioural Specification (ABS) Language with features for asynchronous programming and cooperative scheduling is an important example of how modeling contributes to the reliability and robustness of a product. By abstracting from the implementation details, program complexity and inner workings of libraries, software modeling, and specifically ABS, allow for an easier use of formal analysis techniques and proofs to support product design. However there is still a gap that exists between modeling languages and programming languages with the process of software development often going on two separate paths with respect to modeling and implementation. This potentially introduces errors and doubles the development effort. \par The overall objective of this research is bridging the gap between modeling and programming in order to provide a smooth integration between formal methods and two of the most well-known and used languages for software development, the Java and Scala languages. The research focuses mainly on sequential and highly parallelizable applications, but part of the research also involves some theoretical proposals for distributed systems. It is a first step towards having a programming language with support for formal models. Algorithms and the Foundations of Software technolog

Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie

Mechanism Deduction from Noisy Chemical Reaction Networks

We introduce KiNetX, a fully automated meta-algorithm for the kinetic analysis of complex chemical reaction networks derived from semi-accurate but efficient electronic structure calculations. It is designed to (i) accelerate the automated exploration of such networks, and (ii) cope with model-inherent errors in electronic structure calculations on elementary reaction steps. We developed and implemented KiNetX to possess three features. First, KiNetX evaluates the kinetic relevance of every species in a (yet incomplete) reaction network to confine the search for new elementary reaction steps only to those species that are considered possibly relevant. Second, KiNetX identifies and eliminates all kinetically irrelevant species and elementary reactions to reduce a complex network graph to a comprehensible mechanism. Third, KiNetX estimates the sensitivity of species concentrations toward changes in individual rate constants (derived from relative free energies), which allows us to systematically select the most efficient electronic structure model for each elementary reaction given a predefined accuracy. The novelty of KiNetX consists in the rigorous propagation of correlated free-energy uncertainty through all steps of our kinetic analyis. To examine the performance of KiNetX, we developed AutoNetGen. It semirandomly generates chemistry-mimicking reaction networks by encoding chemical logic into their underlying graph structure. AutoNetGen allows us to consider a vast number of distinct chemistry-like scenarios and, hence, to discuss assess the importance of rigorous uncertainty propagation in a statistical context. Our results reveal that KiNetX reliably supports the deduction of product ratios, dominant reaction pathways, and possibly other network properties from semi-accurate electronic structure data.Comment: 36 pages, 4 figures, 2 table

Cloudbus Toolkit for Market-Oriented Cloud Computing

This keynote paper: (1) presents the 21st century vision of computing and identifies various IT paradigms promising to deliver computing as a utility; (2) defines the architecture for creating market-oriented Clouds and computing atmosphere by leveraging technologies such as virtual machines; (3) provides thoughts on market-based resource management strategies that encompass both customer-driven service management and computational risk management to sustain SLA-oriented resource allocation; (4) presents the work carried out as part of our new Cloud Computing initiative, called Cloudbus: (i) Aneka, a Platform as a Service software system containing SDK (Software Development Kit) for construction of Cloud applications and deployment on private or public Clouds, in addition to supporting market-oriented resource management; (ii) internetworking of Clouds for dynamic creation of federated computing environments for scaling of elastic applications; (iii) creation of 3rd party Cloud brokering services for building content delivery networks and e-Science applications and their deployment on capabilities of IaaS providers such as Amazon along with Grid mashups; (iv) CloudSim supporting modelling and simulation of Clouds for performance studies; (v) Energy Efficient Resource Allocation Mechanisms and Techniques for creation and management of Green Clouds; and (vi) pathways for future research.Comment: 21 pages, 6 figures, 2 tables, Conference pape

Modeling social information skills

In a modern economy, the most important resource consists in\ud human talent: competent, knowledgeable people. Locating the right person for\ud the task is often a prerequisite to complex problem-solving, and experienced\ud professionals possess the social skills required to find appropriate human\ud expertise. These skills can be reproduced more and more with specific\ud computer software, an approach defining the new field of social information\ud retrieval. We will analyze the social skills involved and show how to model\ud them on computer. Current methods will be described, notably information\ud retrieval techniques and social network theory. A generic architecture and its\ud functions will be outlined and compared with recent work. We will try in this\ud way to estimate the perspectives of this recent domain