Exact distributed kinetic Monte Carlo simulations for on-lattice chemical kinetics: lessons learnt from medium- and large-scale benchmarks

Kinetic Monte-Carlo (KMC) simulations have been instrumental in multiscale catalysis studies, enabling the elucidation of the complex dynamics of heterogeneous catalysts and the prediction of macroscopic performance metrics, such as activity and selectivity. However, the accessible length- and time-scales have been a limiting factor in such simulations. For instance, handling lattices containing millions of sites with “traditional” sequential KMC implementations is prohibitive owing to large memory requirements and long simulation times. We have recently established an approach for exact, distributed, lattice-based simulations of catalytic kinetics which couples the Time-Warp algorithm with the Graph-Theoretical KMC framework, enabling the handling of complex adsorbate lateral interactions and reaction events within large lattices. In this work, we develop a lattice-based variant of the Brusselator system, a prototype chemical oscillator pioneered by Prigogine and Lefever in the late 60’s, to benchmark and demonstrate our approach. This system can form spiral wave patterns, which would be computationally intractable with sequential KMC, while our distributed KMC approach can simulate such patterns 16 and 36 times faster with 625 and 1600 processors, respectively. The medium- and large-scale benchmarks thus conducted, demonstrate the robustness of the approach, and reveal computational bottlenecks that could be targeted in further development efforts

Circuit design and analysis for on-FPGA communication systems

On-chip communication system has emerged as a prominently important subject in Very-Large- Scale-Integration (VLSI) design, as the trend of technology scaling favours logics more than interconnects. Interconnects often dictates the system performance, and, therefore, research for new methodologies and system architectures that deliver high-performance communication services across the chip is mandatory. The interconnect challenge is exacerbated in Field-Programmable Gate Array (FPGA), as a type of ASIC where the hardware can be programmed post-fabrication. Communication across an FPGA will be deteriorating as a result of interconnect scaling. The programmable fabrics, switches and the specific routing architecture also introduce additional latency and bandwidth degradation further hindering intra-chip communication performance. Past research efforts mainly focused on optimizing logic elements and functional units in FPGAs. Communication with programmable interconnect received little attention and is inadequately understood. This thesis is among the first to research on-chip communication systems that are built on top of programmable fabrics and proposes methodologies to maximize the interconnect throughput performance. There are three major contributions in this thesis: (i) an analysis of on-chip interconnect fringing, which degrades the bandwidth of communication channels due to routing congestions in reconfigurable architectures; (ii) a new analogue wave signalling scheme that significantly improves the interconnect throughput by exploiting the fundamental electrical characteristics of the reconfigurable interconnect structures. This new scheme can potentially mitigate the interconnect scaling challenges. (iii) a novel Dynamic Programming (DP)-network to provide adaptive routing in network-on-chip (NoC) systems. The DP-network architecture performs runtime optimization for route planning and dynamic routing which, effectively utilizes the in-silicon bandwidth. This thesis explores a new horizon in reconfigurable system design, in which new methodologies and concepts are proposed to enhance the on-FPGA communication throughput performance that is of vital importance in new technology processes

Roadmap on Electronic Structure Codes in the Exascale Era

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing.Comment: Submitted as a roadmap article to Modelling and Simulation in Materials Science and Engineering; Address any correspondence to Vikram Gavini ([email protected]) and Danny Perez ([email protected]

Roadmap on Electronic Structure Codes in the Exascale Era

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing

Roadmap on Electronic Structure Codes in the Exascale Era

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing

Quantum information in security protocols

Information security deals with the protection of our digital infrastructure. Achieving meaningful real-world security requires powerful cryptographic models that can give strong security guarantees and it requires accuracy of the model. Substantial engineering effort is required to ensure that a deployment meets the requirements imposed by the model. Quantum information impacts the field of security in two major ways. First, it allows more efficient cryptanalysis of currently widely deployed systems. New "post-quantum" cryptographic algorithms are designed to be secure against quantum attacks, but do not require quantum technology to be implemented. Since post-quantum algorithms have different properties, substantial effort is required to integrate these in the existing infrastructure. Second, quantum cryptography leverages quantum-mechanical properties to build new cryptographic systems with potential advantages, however these require a more substantial overhaul of the infrastructure. In this thesis I highlight the necessity of both the mathematical rigour and the engineering efforts that go into security protocols in the context of quantum information. This is done in three different contexts. First, I analyze the impact of key exhaustion attacks against quantum key distribution, showing that they can lead to substantial loss of security. I also provide two mitigations that thwart such key exhaustion attacks by computationally bounded adversaries, without compromising the information theoretically secure properties of the protocol output. I give various security considerations for secure implementation of the mitigations. Second, I consider how quantum adversaries can successfully attack quantum distance bounding protocols that had previously been claimed to be secure by informal reasoning. This highlights the need for mathematical rigour in the analysis of quantum adversaries. Third, I propose a post-quantum replacement for the socialist millionaire protocol in secure messaging. The protocol prevents some of the usability problems that have been observed in other key authentication ceremonies. The post-quantum replacement utilizes techniques from private set intersection to build a protocol from primitives that have seen much scrutiny from the cryptographic community

Computer Science & Technology Series : XIX Argentine Congress of Computer Science. Selected papers

CACIC’13 was the nineteenth Congress in the CACIC series. It was organized by the Department of Computer Systems at the CAECE University in Mar del Plata. The Congress included 13 Workshops with 165 accepted papers, 5 Conferences, 3 invited tutorials, different meetings related with Computer Science Education (Professors, PhD students, Curricula) and an International School with 5 courses. CACIC 2013 was organized following the traditional Congress format, with 13 Workshops covering a diversity of dimensions of Computer Science Research. Each topic was supervised by a committee of 3-5 chairs of different Universities. The call for papers attracted a total of 247 submissions. An average of 2.5 review reports were collected for each paper, for a grand total of 676 review reports that involved about 210 different reviewers. A total of 165 full papers, involving 489 authors and 80 Universities, were accepted and 25 of them were selected for this book.Red de Universidades con Carreras en Informática (RedUNCI

Multi-Robot Systems: Challenges, Trends and Applications

This book is a printed edition of the Special Issue entitled “Multi-Robot Systems: Challenges, Trends, and Applications” that was published in Applied Sciences. This Special Issue collected seventeen high-quality papers that discuss the main challenges of multi-robot systems, present the trends to address these issues, and report various relevant applications. Some of the topics addressed by these papers are robot swarms, mission planning, robot teaming, machine learning, immersive technologies, search and rescue, and social robotics